TY - JOUR
A1 - Kumar, Sourabh
A1 - Hickel, Tilmann
T1 - Grain Boundary Transformation Induced by Boron Segregation
N2 - Boron enhances the hardenability of low-alloyed steel and reduces embrittlement at low temperatures, at parts-per-million concentration levels. Ist effectiveness arises from segregation to grain boundaries (GBs)-planar defects- between crystals-yet atomic-scale evidence remains limited.We addressed this gap by synthesizing GBs with controllable geometry and orientation, enabling reproducible comparison with and without boron segregation. Differential phase-contrast imaging directly reveals boron at iron GBs, and in-situ TEM heating (20 °C to 800 °C) allows us to track the dynamic evolution of GB structures. We found that boron segregation induces local structural changes and triggers GB phase transformations, as corroborated by calculated GB defect phase diagrams spanning broad ranges of carbon and boron content. Our findings not only bridge a gap in understanding the interplay between GB structure and chemistry but also lay the groundwork for targeted design and passivation strategies in steel, potentially transforming its resistance to hydrogen embrittlement, corrosion, and mechanical failure.
KW - Steel
KW - Defect Phases
KW - Grain Boundary
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655812
DO - https://doi.org/10.1038/s41467-025-62264-1
VL - 16
SP - 1
EP - 14
PB - Nature Communications
AN - OPUS4-65581
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Atila, Achraf
A1 - Bakhouch, Yasser
A1 - Xie, Zhuocheng
T1 - Revealing the void-size distribution of silica glass using persistent homology
N2 - Oxide glasses have proven to be useful across a wide range of technological applications. Nevertheless, their medium-range structure has remained elusive. Previous studies focused on ring statistics as a metric of the medium-range structure, but this metric provides an incomplete picture of the glassy structure. Here, we use atomistic simulations and state-of-the-art topological analysis tools, namely persistent homology (PH), to analyze the medium-range structure of the archetypal oxide glass (Silica) at ambient temperatures and with varying pressures. PH presents an unbiased definition of loops and voids, providing an advantage over other methods for studying the structure and topology of complex materials, such as glasses, across multiple length scales. We captured subtle topological transitions in medium-range order and cavity distributions, providing new insights into glass structure. Our work provides a robust way for extracting the void distribution of oxide glasses based on PH.
KW - Medium-range
KW - Voids
KW - Topology
KW - Silica glass
KW - Atomistic simulations
KW - Persistent homology
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655690
DO - https://doi.org/10.1016/j.mtla.2025.102613
VL - 44
SP - 1
EP - 11
PB - Elsevier Inc.
AN - OPUS4-65569
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Hickel, Tilmann
A1 - Waske, Anja
A1 - Tehranchi, Ali
A1 - Bhattacharya, Biswajit
A1 - Stawski, Tomasz M.
A1 - Fellinger, Tim-Patrick
A1 - Mehmood, Asad
A1 - Witt, Julia
A1 - Ozcan, Ozlem
A1 - Guilherme Buzanich, Ana
A1 - Kumar, Sourabh
A1 - Mishra, Rajesh Kumar
A1 - Holzer, Marco
A1 - Stucchi de Camargo, Andrea Simone
A1 - Agudo Jácome, Leonardo
A1 - Manzoni, Anna
A1 - Fantin, Andrea
A1 - John, Elisabeth
A1 - Hodoroaba, Vasile-Dan
A1 - Bührig, Sophia
A1 - Murugan, Jegatheesan
A1 - Marschall, Niklas
A1 - George, Janine
A1 - Darvishi Kamachali, Reza
A1 - Maaß, Robert
A1 - Emmerling, Franziska
T1 - Chemically complex materials enable sustainable high-performance materials
N2 - Chemically complex materials (CCMats) including high-entropy alloys, oxides, and related multi-principal element systems offer a paradigm shift in materials design by leveraging chemical diversity to simultaneously optimize functional, structural, and sustainability criteria. The vastness of the compositional and structural space in CCMats propels the field into an expanding exploratory state. To reconcile functional and structural performance across this immense parameter space remains an open challenge. This Perspective evaluates the opportunities and challenges associated with harnessing chemical complexity across a broad spectrum of applications, such as hydrogen storage, ionic conductors, catalysis, magnetics, dielectrics, semiconductors, optical materials, and multifunctional structural systems. It is delineated how three central design strategies: targeted substitution (SUB), defect engineering (DEF), and diversity management (DIV) enable the reconciliation of high functional performance with long-term structural stability and environmental responsibility.
Advances in computational thermodynamics, microstructure simulations, machine learning, and multimodal characterization are accelerating the exploration and optimization of CCMats, while robust data infrastructures and automated synthesis workflows are emerging as essential tools for navigating their complex compositional space. By fostering cross-disciplinary knowledge transfer and embracing data-driven design, CCMats are poised to deliver next-generation materials solutions that address urgent technological, energy, and
environmental demands.
KW - Chemically complex materials
KW - Structural stability
KW - Functional performance
KW - Design strategies
KW - Sustainability
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655598
UR - https://www.sciencedirect.com/science/article/pii/S1359028626000033?via%3Dihub
DO - https://doi.org/10.1016/j.cossms.2026.101256
SN - 1359-0286
VL - 42
SP - 1
EP - 26
PB - Elsevier Ltd.
CY - Amsterdam
AN - OPUS4-65559
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Schwibbert, Karin
A1 - de Eulate Pérez, Elisa García
A1 - Wen, Keqing
A1 - Voss, Heike
A1 - Thiele, Dorothea
A1 - Richter, Anja M.
A1 - Bonse, Jörn
T1 - Escherichia coli repellence via laser-induced periodic surface structures (LIPSS) on titanium: Critical role of biofilm-associated gene expression
N2 - The inconsistency in the observed bacteria-repellent effects of laser-induced surface textures remains a subject of scientific debates. With E. coli TG1 as test strain, we performed biofilm formation assays on ultrashort pulse laser textured titanium. Samples covered with low spatial frequency LIPSS (LSFL) of periods around 750 nm or with high spatial frequency LIPSS (HSFL) featuring smaller periods around 100 nm were processed on polished samples. While LSFL significantly reduce the number of adhering bacteria compared to the polished reference, HSFL do not. Simultaneously, we concentrate our study on bacterial strategies employed for biofilm formation, that is the transcription of the biofilm-associated genes csgB, involved in primary adhesion to a surface, and wza, participating in biofilm maturation. Promoter regions of these genes were cloned into a promotor probe plasmid with the green fluorescent protein GFP+ as reporter and transferred into the test strain. As indicated by the fluorescence intensity of the reporter protein, among the bacteria colonizing LSFL-covered areas, a markedly higher proportion of cells transcribing csgB or wza were detected, compared to the bacterial populations colonizing the polished or HSFL-covered areas. To our knowledge, this is the first study indicating that the antifouling effect of LSFL topographies can be counteracted when bacteria activate biofilm-associated genes.
KW - Laser-induced periodic surface structures (LIPSS)
KW - Titanium
KW - Biofilm
KW - Antifouling
KW - Gene expression
KW - Fluorescence microscopy
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655572
DO - https://doi.org/10.1016/j.apsusc.2026.166363
SN - 0169-4332
VL - 730
SP - 1
EP - 9
PB - Elsevier B.V.
AN - OPUS4-65557
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Shovo, Redoy Gazi
A1 - Thünemann, Andreas
A1 - Katcharava, Zviadi
A1 - Marinvo, Anja
A1 - Hoppe, Richard
A1 - Woltersdorf, Georg
A1 - Du, Mengxue
A1 - Androsch, Rene
A1 - de Souza e Silva, Juliana Martins
A1 - Busse, Karste
A1 - Binder, Wolfgang H.
T1 - Generating Tagged Micro- and Nanoparticles of Poly(ethylene furanoate) and Poly(ethylene terephthalate) as Reference Materials
N2 - Detecting nanoplastic particles in environmental samples and biological tissues remains a significant challenge, especially in view of newly emerging polymers, not yet commercially exploited. Fluorescent labeling provides a tagging strategy to overcome this limitation by reducing the detection limit of individual particles, especially for small-sized particles. We present a method for producing labeled nanoparticles (NP/MP) of poly(ethylene terephthalate) (PET) and poly(ethylene furanoate) (PEF), tagged with Alexa Fluor 633 or Alexa Fluor 647. Our preparations used mechanical grinding or solvent-based approaches (confined impinging jet mixing, ((CIJ, precipitation), generating particles with hydrodynamic diameters of 200–700 nm, displaying long-term stability in water of up to 57 days. Stable suspensions with concentrations of the particles ranging from 10 µg/mL (surfactant-free, by solvent mixing) to 5.88 mg/mL (precipitation, containing surfactant) were generated with zeta-potentials from −5 to −50 mV. Characterization of the nanoparticles by SEC, DSC, and XRD showed no significant changes in molecular weight, thermal behavior, or crystallinity via the solvent-based methods, compared to the pristine polymer, highlighting their suitability for producing standardized nanoparticle dispersions. Fluorescence spectroscopy of the Alexa-dye-labeled particles confirmed the successful incorporation of the Alexa dyes, so improving monitoring of their biological profiles of the PEF-MP/NPs. s-SNOM (near field imaging) could identify individual PEF-particles sized ∼200 nm by direct imaging.
KW - Reference Materials
KW - Nanoplastics
KW - Microplastics
KW - Polymer
KW - Fluorescence
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655531
DO - https://doi.org/10.1002/marc.202500839
SN - 1521-3927
VL - 47
IS - 4
SP - 1
EP - 11
PB - Wiley VHC-Verlag
CY - Weinheim
AN - OPUS4-65553
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Appel, Paul Alexander
A1 - Prinz, Carsten
A1 - Low, Jian Liang
A1 - Asres, Nahom Enkubahri
A1 - Wu, Shu-Han
A1 - Freytag, Annica
A1 - Krug von Nidda, Jonas
A1 - de Sousa Amadeu, Nader
A1 - Fellinger, Tim-Patrick
T1 - Core‐Shell: Resolving the Dilemma of Hard Carbon Anodes by Sealing Nanoporous Particles With Semi‐Permeable Coatings
N2 - A core-shell strategy is introduced to overcome the dilemma of common non-graphitic hard carbon anodes, linking high reversible storage capacity to practically unacceptable irreversible losses in the first cycle(s). Just as Graphite homogeneously combines effective lithium storage with an electrolyte solvent-sieving function, we show that both of these functions could be strategically integrated into non-graphitic carbons in a heterogeneous structure. Highly porous activated carbons are sealed by kinetically tuned gas-phase deposition of non-graphitic carbon to form a functional core-shell structure. Gas sorption porosimetry on core, shell, core–shell, and cracked core-shell particles confirms preserved core porosity and a semi-permeable shell. Diethyl carbonate sorption analysis is introduced as a more suitable probe than N2 or CO2 sorption, linking first-cycle losses to the liquid–solid interface of carbon anodes. The functional core-shell particles with much reduced diethyl carbonate uptake allow for high storage capacity and reduced first cycle losses. Delivering 400 ± 24 mAh g−1 with 82 ± 2% first-cycle reversibility, it is shown that three-stage Na storage in designed core-shell anodes can compensate for the larger size of sodium compared to lithium stored in graphite anodes (372 mAh g−1). The designed core-shell anodes show state-of-the-art performance with commercial promise.
KW - Sodium-ion battery
KW - Activated carbon
KW - Core-shell
KW - Hard carbon anode
KW - Diethyl carbonate vapor sorption
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655346
DO - https://doi.org/10.1002/anie.202519457
SN - 1433-7851
N1 - Es gibt eine parallele Sprachausgabe (deutsch), ein Link befindet sich im Feld zugehöriger Identifikator - There is a parallel language edition (German), a link is in the field related identifier
SP - 1
EP - 9
PB - Wiley-VCH
CY - Weinheim
AN - OPUS4-65534
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Appel, Paul Alexander
A1 - Prinz, Carsten
A1 - Low, Jian Liang
A1 - Asres, Nahom Enkubahri
A1 - Wu, Shu-Han
A1 - Freytag, Annica
A1 - Krug von Nidda, Jonas
A1 - de Sousa Amadeu, Nader
A1 - Fellinger, Tim-Patrick
T1 - Kern–Schale: Versiegelung nanoporöser Partikel mit semipermeablen Kohlenstoffschichten befreit Hartkohlenstoffanoden von ihrem Dilemma
N2 - In der vorliegenden Arbeit wird eine Kern-Schale-Strategie vorgestellt, die das grundlegende Problem gängiger nichtgraphitischer Hartkohlenstoff-Anoden adressiert: Hohe reversible Kapazitäten gehen bislang typischerweise mit erheblichen irreversiblen Verlusten in den ersten Zyklen einher. Analog zu Graphit, das sowohl Lithiumspeicherung als auch die Abtrennung von Elektrolytlösungsmitteln in einer homogenen Struktur vereint, zeigen wir, dass sich diese beiden Funktionen auch in nichtgraphitischen Kohlenstoffen gezielt in einer heterogenen Architektur kombinieren lassen. Hochporöse Aktivkohlen werden durch kinetisch kontrollierte Gasphasenabscheidung mit einer dünnen Schicht nichtgraphitischen Kohlenstoffs überzogen, sodass eine funktionale Kern-Schale-Struktur entsteht. Gasadsorptionsmessungen an Kern-, Schalen-, Kern-Schale- und mechanisch beschädigte Kern-Schale-Partikeln, bestätigen, dass die Porosität des Kerns erhalten bleibt und die Schale semipermeabel ist. Die Sorption von Diethylcarbonat wird als geeignetere Methode im Vergleich zu N2- oder CO2-Sorptionsmessungen eingeführt, um die irreversiblen Verluste des ersten Zyklus mit der tatsächlichen Flüssig-Fest-Grenzfläche von Kohlenstoffanoden zu verknüpfen. Die funktionalen Kern-Schale-Partikel zeigen eine stark reduzierte Aufnahme von Diethylcarbonat, was hohe reversible Kapazitäten bei deutlich geringeren Erstzyklusverlusten ermöglicht. Bei einer reversiblen Kapazität von 400 ± 24 mAh g−1 und einer initialen Coulombeffizienz von 82 ± 2% zeigt sich, dass die dreistufige Natriumspeicherung in der gezielt entwickelten Kern-Schale-Architektur den größeren Ionenradius von Natrium gegenüber Lithium (372 mAh g−1 in Graphit) kompensieren kann. Die entwickelten Kern-Schale-Anoden erreichen damit ein Leistungsniveau, das für eine kommerzielle Anwendung vielversprechend ist.
KW - Kern-Schale-Struktur
KW - Natriumionenbatterie
KW - Hartkohlenstoffanode
KW - Diethylcarbonatdampfsorption
KW - Aktivkohle
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655354
DO - https://doi.org/10.1002/ange.202519457
SN - 1521-3757
N1 - Es gibt eine parallele Sprachausgabe (englisch), ein Link befindet sich im Feld zugehöriger Identifikator - There is a parallel language edition (English), a link is in the field related identifier
SP - 1
EP - 10
PB - Wiley-VCH
CY - Weinheim
AN - OPUS4-65535
LA - deu
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Redda, Zinnabu Tassew
A1 - Prinz, Carsten
A1 - Yimam, Abubeker
A1 - Barz, Mirko
A1 - Becker, Katharina
A1 - Gizaw, Desta Getachew
A1 - Laß-Seyoum, Asnakech
T1 - Structural and textural characterization of Brassica carinata biochar to investigate its potential industrial applications
N2 - Biochar, a low-cost, and carbon-rich product of the thermal decomposition of biomass under oxygen-limited conditions and at relatively low temperatures, has recently been identified as a promising porous material with a wide range of industrial applications. In the present study, a comprehensive analysis of proximate, ultimate, nutrient profile, structural, and textural properties of a biochar derived from two Ethiopian indigenous Brassica carinata cultivars was conducted. The characterization of the biochar was achieved by employing a variety of well-established methods, including proximate analysis (moisture, volatile matter, ash content, and fixed carbon), ultimate analysis (C, S, and O content), atomic oxygen to carbon ratio (O/C), morphological and elemental composition analysis through scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM-EDS). Furthermore, a combination of mercury intrusion porosimetry (MIP), dynamic vapor sorption (DVS), and gas adsorption methods such as nitrogen and krypton gas adsorption, were used for an in-depth study of the porous structure. SEM morphological characterization showed that the biochar surfaces showed multiple pores of diverse sizes and shapes. EDS elemental composition analysis revealed that sodium, aluminium, and silicon were not detected, but potassium, calcium, magnesium, and iron were all present in noticeable amounts. Furthermore, ultimate analysis showed that the most prevalent elements were carbon (86 wt.%) and oxygen (10.41‒9.77 wt.%), while sulphur was present in negligible concentrations. MIP analysis demonstrated that the porosities of the biochars varied from 62.68 to 69.99 wt.%, with the Holetta-1 biochar showing the highest porosity. The superior porosity of Holetta-1, as confirmed via MIP analysis, yielded higher values for bulk volume (2.36 mL g− 1), skeletal volume (1.65 mL g− 1), and total intrusion volume (1.65 mL g− 1) compared to the Yellow Dodolla. The most frequent pore diameters were 172.46 μm for Yellow Dodolla and 111.42 μm for Holetta-1. The MIP log differential pore diameter distributions were observed to vary from 18 to 411 μm and 10 to 411 μm, respectively, for Yellow Dodolla and Holetta-1. Despite the biochars’ low specific surface areas (0.17–0.21 m² g⁻¹), krypton sorption was a suitable technique for its characterization compared to DVS and nitrogen sorption methods. In conclusion, the characterization studies confirmed that this carbon-rich porous material possesses unique and valuable properties, with these attributes position it as a promising alternative for diverse industrial applications, contributing to the development of a bio-based circular economy.
KW - Morphological characterization
KW - Mercury intrusion porosimetry
KW - Gas adsorption
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655325
DO - https://doi.org/10.1038/s41598-025-32063-1
SN - 2045-2322
VL - 16
IS - 1
SP - 1
EP - 19
PB - Springer Science and Business Media LLC
AN - OPUS4-65532
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Pei, R.
A1 - Petrazoller, J.
A1 - Atila, Achraf
A1 - Arnoldi, S.
A1 - Xiao, L.
A1 - Liu, X.
A1 - Wang, H.
A1 - Korte-Kerzel, S.
A1 - Berbenni, S.
A1 - Richeton, T.
A1 - Guénolé, J.
A1 - Xie, Z.
A1 - Al-Samman, T.
T1 - Solute co-segregation mechanisms at low-angle grain boundaries in magnesium: A combined atomic-scale experimental and modeling study
N2 - Solute segregation at low-angle grain boundaries (LAGBs) critically affects the microstructure and mechanicalproperties of magnesium (Mg) alloys. In modern alloys containing multiple substitutional elements, understanding solute-solute interactions at microstructural defects becomes essential for alloy design. This study investigates the co-segregation mechanisms of calcium (Ca), zinc (Zn), and aluminum (Al) at a LAGB in a dilute Mg-0.23Al-1.00Zn-0.38Ca (AZX010) alloy by combining atomic-scale experimental and modeling techniques.Three-dimensional atom probe tomography (3D-APT) revealed significant segregation of Ca, Zn, and Al at the LAGB, with Ca forming linear segregation patterns along dislocation arrays characteristic of the LAGB. Clustering analysis showed increased Ca–Ca pairs at the boundary, indicating synergistic solute interactions.
Atomistic simulations and elastic dipole calculations demonstrated that larger Ca atoms prefer tensile regions around dislocations, while smaller Zn and Al atoms favor compressive areas. These simulations also found that Ca–Ca co-segregation near dislocation cores is energetically more favorable than other solute pairings, explaining the enhanced Ca clustering observed experimentally. Thermodynamic modeling incorporating calculated segregation energies and solute-solute interactions accurately predicted solute concentrations at the LAGB, aligning with experimental data. The findings emphasize the importance of solute interactionsat dislocation cores in Mg alloys, offering insights for improving mechanical performance through targeted alloying and grain boundary engineering.
KW - Atomic probe tomography
KW - Atomistic simulation
KW - Grain boundary
KW - Co-segregation
KW - Magnesium alloy
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655248
DO - https://doi.org/10.1016/j.actamat.2026.121947
SN - 1359-6454
VL - 306
SP - 1
EP - 13
PB - Elsevier Inc.
AN - OPUS4-65524
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Rastgou, Masoud
A1 - Hülagü, Deniz
A1 - Danilenko, Aleksandr
A1 - Manoocheri, Farshid
A1 - Hertwig, Andreas
A1 - Ikonen, Erkki
T1 - Comparison of thin-film thickness measurements using ellipsometry and reflectometry with uniform samples
N2 - This study evaluates spectroscopic ellipsometry and reflectometry using high-quality SiO2 and Al2O3 thin-films on Si substrates, thereby facilitating a detailed assessment of consistency of measurement results and uncertainty analyses. The results with detailed uncertainty budgets indicate good agreement between the two methods across a broad layer thickness range from 10 nm to 2000 nm, with deviations remaining well within the measurement uncertainties. Ellipsometry results have lower uncertainty than reflectometry results especially with the thinner layers, whereas reflectometry uncertainties are lower with the thickest layers studied. This work underscores the importance of rigorous thickness characterization and reliable uncertainty evaluation as critical factors in advancing both modeling and measurement practices in thin-film metrology.
KW - Ellipsometry
KW - Reflectometry
KW - Thin Film Metrology
KW - Measurement Accuracy
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655209
DO - https://doi.org/10.1088/1681-7575/ae3964
SN - 0026-1394
VL - 63
IS - 1
SP - 1
EP - 14
PB - IOP Publishing
CY - Bristol, UK
AN - OPUS4-65520
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Krause, Christina
A1 - Szymoniak, Paulina
A1 - Lohstroh, W.
A1 - Juranyi, F.
A1 - Zamponi, M.
A1 - Frick, B.
A1 - Al-Sabbagh, Dominik
A1 - Emmerling, Franziska
A1 - Zorn, R.
A1 - Schönhals, Andreas
T1 - Complex molecular dynamics of symmetric model discotic liquid crystals: Comparison of Hexakis(hepta-alkanoyloxy)triphenylene (HOT6) with Hexakis(hexa-alkyloxy)triphenylene (HAT6)
N2 - This study investigates the complex molecular dynamics of discotic liquid crystals (DLCs) by comparing two structurally similar compounds: Hexakis(hepta-alkanoyloxy)triphenylene (HOT6) and Hexakis(hexa-alkyloxy)triphenylene (HAT6) having the same triphenyl core and the same length of the alkyl side chain. The difference of both materials is that the alkyl chain is linked by an oxygen bridge to the triphenylene core for HAT6 and by a ester group for HOT6. Using a combination of broadband dielectric spectroscopy, differential scanning calorimetry, X-ray scattering, and neutron scattering techniques, the research explores the glass transition phenomena and relaxation processes in these materials. HOT6, featuring ester linkages, exhibits distinct dynamic behavior compared to HAT6, including two separate glass transitions indicated by the 1- and 2-relaxation found by dielectric spectroscopy which are assigned to the glassy dynamics of the alkyl side chain in the intercolumnar space and that of the columns, respectively. The study reveals that the ester group in HOT6 leads to increased molecular rigidity and altered packing in the intercolumnar space, as evidenced by X-ray scattering and the vibrational density of states. Neutron scattering confirms localized methyl group rotations and a further relaxation process which relates to the -relaxation revealed by dielectric spectroscopy. The findings contribute to a deeper understanding of glassy dynamics in partially ordered systems and highlight the influence of molecular architecture on relaxation behavior in DLCs.
KW - Discotic Liquid Crystals
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655171
DO - https://doi.org/10.1039/d5sm01247c
SN - 1744-6848
SP - 1
EP - 17
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-65517
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Gerrits, Ruben
A1 - Stepec, Biwen An
A1 - Bäßler, Ralph
A1 - Becker, Roland
A1 - Dimper, Matthias
A1 - Feldmann, Ines
A1 - Goff, Kira L.
A1 - Günster, Jens
A1 - Hofmann, Andrea
A1 - Hesse, René
A1 - Kirstein, Sarah
A1 - Klein, Ulrich
A1 - Mauch, Tatjana
A1 - Neumann-Schaal, Meina
A1 - Özcan Sandikcioglu, Özlem
A1 - Taylor, Nicole M.
A1 - Schumacher, Julia
A1 - Shen, Yin
A1 - Strehlau, Heike
A1 - Weise, Matthias
A1 - Wolf, Jacqueline
A1 - Yurkov, Andrey
A1 - Gieg, Lisa M.
A1 - Gorbushina, Anna
T1 - A 30-year-old diesel tank: Fungal-dominated biofilms cause local corrosion of galvanised steel
N2 - The increased use of biodiesel is expected to lead to more microbial corrosion, fouling and fuel degradation issues. In this context, we have analysed the metal, fuel and microbiology of a fouled diesel tank which had been in service for over 30 years. The fuel itself, a B7 biodiesel blend, was not degraded, and—although no free water phase was visible—contained a water content of ~60 ppm. The microbial community was dominated by the fungus Amorphotheca resinae, which formed thick, patchy biofilms on the tank bottom and walls. The tank sheets, composed of galvanised carbon steel, were locally corroded underneath the biofilms, up to a depth of a third of the sheet thickness. On the biofilm-free surfaces, Zn coatings could still be observed. Taken together, A. resinae was shown to thrive in these water-poor conditions, likely enhancing corrosion through the removal of the protective Zn coatings.
KW - Fungal biofilms
KW - Biodiesel degradation mechanisms
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655014
DO - https://doi.org/10.1038/s41529-025-00731-2
SN - 2397-2106
VL - 10
IS - 1
SP - 1
EP - 14
PB - Springer Science and Business Media LLC
AN - OPUS4-65501
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Pavlidis, Sotirios
A1 - Fischer, Eric W.
A1 - Opis-Basilio, Amanda
A1 - Bera, Ayan
A1 - Guilherme Buzanich, Ana
A1 - Álvarez-Sánchez, María
A1 - Wittek, Severin
A1 - Emmerling, Franziska
A1 - Ray, Kallol
A1 - Roemelt, Michael
A1 - Abbenseth, Josh
T1 - Ambiphilic Reactivity and Switchable Methyl Transfer at a T-Shaped Bi(NNN) Complex Enabled by a Redox-Active Pincer Ligand
N2 - We report the transition-metal-like reactivity of a geometrically constrained, ambiphilic bismuth(III) trisamide. Planarization of the Bi(III) center unlocks Bi−C bond formation when reacted with mild electrophiles (alkyl iodides and triflates) accompanied by two-electron oxidation of the utilized NNN pincer nligand. The preservation of the bismuth oxidation state is confirmed by single-crystal X-ray diffraction and X-ray absorption spectroscopy and corroborated by theoretical calculations. Sequential reduction of the oxidized ligand framework alters the reactivity of a generated Bi−Me unit, enabling controlled access to methyl cation, radical, and anion equivalents. The full [Bi(Me)(NNN)]+/•/− redox series was comprehensively characterized using NMR and EPR spectroscopy as well as spectro-electrochemistry. This work represents the first example of ligand-assisted, redox-neutral C−X bond splitting at bismuth, establishing a new paradigm for synthetic bismuth chemistry.
KW - Pincer ligand
KW - XAS
KW - Redox
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654948
DO - https://doi.org/10.1021/jacs.5c18955
SN - 0002-7863
VL - 148
IS - 2
SP - 2683
EP - 2692
PB - American Chemical Society (ACS)
AN - OPUS4-65494
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Yao, Xingyu
A1 - Antunes, Margarida M.
A1 - Guilherme Buzanich, Ana
A1 - Cabanelas, Pedro
A1 - Valente, Anabela A.
A1 - Pinna, Nicola
A1 - Russo, Patrícia A.
T1 - Formation, Phase Transition, Surface, and Catalytic Properties of Cubic ZrO 2 Nanocrystals
N2 - Pseudocapacitance-type transition metal oxides have been extensively investigated as anodes for lithium-ion batteries (LIBs). Currently, they are also gaining attention for sodium-ion batteries (SIBs) due to their low volume change and safety. However, their performance in sodium storage remains limited, primarily due to the larger Na+ ion radius. Here, for the first time, an iron niobate is reported with a columbite structure as a high-Performance sodium storage anode. The presence of iron triggers the loss of long-rangeorder through disorder of the FeO6 octahedra local structure, subsequentlyallowing reversible sodium storage in an amorphous phase. Simultaneously, the formation of short-range ordered zigzag-chain structures within the NbO6 planes creates a “skeleton” that offers abundant active sites forpseudocapacitive ion storage and enhanced ion diffusion pathways. These characteristics of FeNb2O6 make it an effective intercalation host, offering high capacity along with fast Na+ kinetics, as demonstrated through operando and ex situ characterizations. It leads to an applicable reversible capacity (>300 mAh g−1) with a favorable average voltage of ≈0.6 V and excellent rate capability (180.4 mAh g−1 at a current density of 2 A g−1). This study provides insights into the development of intrinsically active transition metal oxides for Na+-ion intercalation.
KW - XAS
KW - Sodium-ion Batteries
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654955
DO - https://doi.org/10.1021/acs.chemmater.5c01483
SN - 0897-4756
VL - 37
IS - 21
SP - 8568
EP - 8580
PB - American Chemical Society (ACS)
AN - OPUS4-65495
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Liu, Yanchen
A1 - Guilherme Buzanich, Ana
A1 - Alippi, Paola
A1 - Montoro, Luciano A.
A1 - Lee, Kug‐Seung
A1 - Jeon, Taeyeol
A1 - Weißer, Kilian
A1 - Karlsen, Martin A.
A1 - Russo, Patrícia A.
A1 - Pinna, Nicola
T1 - FeNb 2 O 6 as a High‐Performance Anode for Sodium‐Ion Batteries Enabled by Structural Amorphization Coupled with NbO 6 Local Ordering
N2 - Pseudocapacitance-type transition metal oxides have been extensively investigated as anodes for lithium-ion batteries (LIBs). Currently, they are also gaining attention for sodium-ion batteries (SIBs) due to their low volume change and safety. However, their performance in sodium storage remains limited, primarily due to the larger Na+ ion radius. Here, for the first time, an iron niobate is reported with a columbite structure as a high-performance sodium storage anode. The presence of iron triggers the loss of long-range order through disorder of the FeO6 octahedra local structure, subsequently allowing reversible sodium storage in an amorphous phase. Simultaneously, the formation of short-range ordered zigzag-chain structures within the NbO6 planes creates a “skeleton” that offers abundant active sites for pseudocapacitive ion storage and enhanced ion diffusion pathways. These characteristics of FeNb2O6 make it an effective intercalation host, offering high capacity along with fast Na+ kinetics, as demonstrated through operando and ex situ characterizations. It leads to an applicable reversible capacity (>300 mAh g−1) with a favorable average voltage of ≈0.6 V and excellent rate capability (180.4 mAh g−1 at a current density of 2 A g−1). This study provides insights into the development of intrinsically active transition metal oxides for Na+-ion intercalation.
KW - SIB
KW - XAS
KW - Sodium-ion Batteries
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654931
DO - https://doi.org/10.1002/adma.202504100
SN - 0935-9648
VL - 37
IS - 46
SP - 1
EP - 13
PB - Wiley
AN - OPUS4-65493
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Faustino, Leandro A.
A1 - de Angelis, Leonardo D.
A1 - de Melo, Eduardo C.
A1 - Farias, Giliandro
A1 - dos Santos, Egon C.
A1 - Miranda, Caetano R.
A1 - Buzanich, Ana G.
A1 - Torresi, Roberto M.
A1 - de Oliveira, Paulo F.M.
A1 - Córdoba de Torresi, Susana I.
T1 - Urea synthesis by Plasmon-Assisted N2 and CO2 co-electrolysis onto heterojunctions decorated with silver nanoparticles
N2 - The N2 + CO2 co-electrolysis to urea synthesis has become a promising alternative to the energy intensive traditional processes for urea production. However, there are still challenges in this approach, especially due to the competition with HER (Hydrogen Evolution Reaction) leading to low efficiency. Electrochemistry assisted by localized surface plasmon resonance (LSPR) using metal nanoparticles has been reported to enhance different electrochemical reactions. Here we report an electrochemical LSPR assisted urea synthesis using Ag nanoparticles (NPs) supported on BiVO4/BiFeO3 catalyst mechanochemically synthesized. The electrochemical experiments were performed under dark and upon plasmon excitation at the LSPR region of Ag NPs. Our results demonstrated that exciting in the LSPR range, urea yield rate and Faradic efficiency were considerably improved with reduced overpotential, 19.2 μmol h− 1 g− 1 and FE 24.4% at +0.1 V vs RHE compared to 9.6 μmol h− 1 g− 1 and FE 9.4% at − 0.2 V vs RHE under dark conditions. Further in situ FTIR-RAS experiments for mechanism investigation revealed the presence of N-H and C-N intermediates and the real effect of Ag plasmon excitation on HER and N2 + CO2 co-electrolysis. Theoretical calculations confirm the energy of the species involved in C-N coupling as well the role of the complex catalytic sites, which agrees with XAS measurements.
KW - Plasmon-assited
KW - XAS
KW - Urea
KW - Electrocatalysis
PY - 2025
DO - https://doi.org/10.1016/j.cej.2025.163072
SN - 1385-8947
VL - 513
SP - 1
EP - 13
PB - Elsevier B.V.
AN - OPUS4-65492
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Bustos, Jenna
A1 - Shohel, Mohammad
A1 - Guilherme Buzanich, Ana
A1 - Zakharov, Lev
A1 - Buils, Jordi
A1 - Segado‐Centellas, Mireia
A1 - Bo, Carles
A1 - Nyman, May
T1 - Technetium and Rhenium Auto‐reduction, Polymerization and Lability towards Group VII Polyoxometalate Chemistry
N2 - AbstractGroup VII Tc and Re have long been studied to develop both radiopharmaceuticals and technologies for nuclear materials management. Fundamental research has targeted understanding this periodic table crossroads where polyoxometalates meets metal‐metal bonded complexes. Here we have isolated green hygroscopic and metastable crystals of (ReVI,oct)2(ReVII,tet)2(OH)2(O)12⋅H2O (ReVI,VII‐green, tet=tetrahedral, oct=octahedral), determined by single‐crystal x‐ray diffraction. In addition to color, Re‐L1 X‐ray absorption near‐edge spectroscopy confirms the reduced oxidation state. ReVI,VII‐green provides the first demonstration of Re autoreduction, long‐observed for Mn and Tc. We also isolated and structurally characterized [Tc4O4(H2O)2(ReO4)14]2− (Tc4Re14) polyanion crystals that contain Tc(V) and Re(VII), consistent with greater stability of reduced Tc compared to reduced Re. Small angle X‐ray scattering of both compounds and prior‐reported polyanion [Tc4O4(H2O)2(TcO4)14]4− (Tc20) dissolved in acetonitrile indicated a qualitative lability order of oxo‐linkages of Re‐O−Re Re‐O−Tc Tc‐O−Tc, and lability of Tc20 was also probed by 99Tc nuclear magnetic resonance spectroscopy. Computation provided insight into 99Tc chemical shifts as well as lability. Based on both reducibility and solution phase dynamics of polynuclear compounds investigated here, Re is an imperfect surrogate for Tc, and further expansion of group VII polyoxometalate chemistry seems promising.
KW - XANES
KW - Polyoxometalate
KW - Technetium
PY - 2025
DO - https://doi.org/10.1002/chem.202404144
SN - 0947-6539
VL - 31
IS - 21
SP - 1
EP - 7
PB - Wiley-VCH Verl.
AN - OPUS4-65491
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Gugin, Nikita
A1 - Schwab, Alexander
A1 - Carraro, Francesco
A1 - Tavernaro, Isabella
A1 - Falkenhagen, Jana
A1 - Villajos, Jose
A1 - Falcaro, Paolo
A1 - Emmerling, Franziska
T1 - ZIF-8-based biocomposites via reactive extrusion: towards industrial-scale manufacturing
N2 - Mechanochemistry, a sustainable synthetic method that minimizes solvent use, has shown great promise in producing metal–organic framework (MOF)-based biocomposites through ball milling. While ball milling offers fast reaction times, biocompatible conditions, and access to previously unattainable biocomposites, it is a batch-type process typically limited to gram-scale production, which is insufficient to meet commercial capacity. We introduce a scalable approach for the continuous solid-state production of MOF-based biocomposites. Our study commences with model batch reactions to examine the encapsulation of various biomolecules into Zeolitic Imidazolate Framework-8 (ZIF-8) via hand mixing, establishing a foundation for upscaling. Subsequently, the process is scaled up using reactive extrusion, enabling continuous and reproducible kilogram-scale production of bovine serum albumin (BSA)@ZIF-8 with tunable protein loading. Furthermore, we achieve the one-step formation of shaped ZIF-8 extrudates encapsulating clinical therapeutic hyaluronic acid (HA). Upon release of HA from the composite, the molecular weight of HA is preserved, highlighting the industrial potential of reactive extrusion for the cost-effective and reliable manufacturing of biocomposites for drug-delivery applications.
KW - Mechanochemistry
KW - Extrusion
KW - Biocompoites
KW - MOFs
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654777
DO - https://doi.org/10.1039/D5TA08276E
SN - 2050-7496
SP - 1
EP - 14
PB - Royal Society of Chemistry
AN - OPUS4-65477
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Schusterbauer, Robert
A1 - Mrkwitschka, Paul
A1 - Sahre, Mario
A1 - Corrao, Elena
A1 - Zurutuza, Amaia
A1 - Doolin, Alexander
A1 - Pellegrino, Francesco
A1 - Radnik, Jörg
A1 - Donskyi, Ievgen S.
A1 - Hodoroaba, Vasile-Dan
T1 - Correlative Chemical Imaging to Reveal the Nature of Different Commercial Graphene Materials
N2 - Proper physicochemical characterization of advanced materials and complex industrial composites remains a significant challenge, particularly for nanomaterials, whose nanoscale dimensions and mostly complex chemistry challenge the analysis. In this work, we employed a correlative analytical approach that integrates atomic force microscopy (AFM), scanning electron microscopy (SEM) coupled with energy‐dispersive X‐ray spectroscopy (EDS), time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS), Auger electron spectroscopy (AES), and Raman spectroscopy. This combination enables detailed chemical and structural characterization with sub‐micrometer spatial resolution. Three commercial graphene‐based materials of varying complexity were selected and investigated to test the analytical performance of this approach. Furthermore, one of the commercial graphene oxide samples was chemically functionalized via amination and fluorination. This allowed us to assess how surface modifications influence both the material properties and the limits of the applied analytical techniques.
KW - Analytical methods
KW - Commercial products
KW - Correlative analysis
KW - Graphene
KW - Surface imaging
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654765
DO - https://doi.org/10.1002/smtd.202502344
SN - 2366-9608
SP - 1
EP - 10
PB - Wiley VHC-Verlag
AN - OPUS4-65476
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Bartczak, Dorota
A1 - Sikora, Aneta
A1 - Goenaga-Infante, Heidi
A1 - Altmann, Korinna
A1 - Drexel, Roland
A1 - Meier, Florian
A1 - Alasonati, Enrica
A1 - Lelong, Marc
A1 - Cado, Florence
A1 - Chivas-Joly, Carine
A1 - Fadda, Marta
A1 - Sacco, Alessio
A1 - Rossi, Andrea Mario
A1 - Pröfrock, Daniel
A1 - Wippermann, Dominik
A1 - Barbero, Francesco
A1 - Fenoglio, Ivana
A1 - Booth, Andy M.
A1 - Sørensen, Lisbet
A1 - Igartua, Amaia
A1 - Wouters, Charlotte
A1 - Mast, Jan
A1 - Barbaresi, Marta
A1 - Rossi, Francesca
A1 - Piergiovanni, Maurizio
A1 - Mattarozzi, Monica
A1 - Careri, Maria
A1 - Caebergs, Thierry
A1 - Piette, Anne-Sophie
A1 - Parot, Jeremie
A1 - Giovannozzi, Andrea Mario
T1 - Multiparameter characterisation of a nano-polypropylene representative test material with fractionation, light scattering, high-resolution microscopy, spectroscopy, and spectrometry methods
N2 - Reference and quality control materials with comparable physicochemical properties to nanoplastic contaminants present in environmental and food nanoplastics are currently lacking. Here we report a nanoplastic polypropylene material prepared using a top-down approach involving mechanical fragmentation of larger plastics. The material was found to be homogeneous and stable in suspension and has been characterised for average particle size, size distribution range, particle number concentration, polypropylene mass fraction and inorganic impurity Content using a wide range of analytical methods, including AF4, cFFF, PTA, (MA)DLS, MALS, SEM, AFM, TEM, STEM, EDS,Raman, ICP-MS and pyGC-MS. The material was found to have a broad size distribution, ranging from 50 nm to over 200 nm, with the average particle size value dependent on the technique used to determine it. Particle number concentration ranged from 1.7–2.4 × 1010 g−1 , according to PTA. Spectroscopy techniques confirmed that the material was polypropylene, with evidence of aging due to an increased level of oxidation. The measured mass fraction was found to depend on the marker used and ranged between 3 and 5 μg g−1 . Inorganic impurities such as Si, Al, Mg, K, Na, S, Fe, Cl and Ca were also identified at ng g−1 levels. Comparability and complementarity across the measurement methods and techniques is also discussed.
KW - Polypropylene
KW - Nanoplastics
KW - Analytics
KW - Reference material
KW - Scattering methods
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654680
DO - https://doi.org/10.1039/D5EN00917K
SN - 2051-8153
SP - 1
EP - 15
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-65468
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Oksal-Kilinc, Sefine
A1 - Altmann, Korinna
A1 - Seiwert, Bettina
A1 - Reemtsma, Thorsten
A1 - Ruess, Liliane
T1 - Grinding method and oxidative aging modulate the impact of tire wear microplastics on the reproduction of the nematode C. elegans
N2 - Rationale Tire abrasion is one of the largest sources of microplastic in aquatic and terrestrial environments. Despite this fact, research on tire wear microplastic (TWP) and its effects on soil ecosystems is scarce, especially regarding natural weathering processes. This leaves a large knowledge gap on the interactions of TWP with soil biota. Methodology Cryo-milled tire tread (CMTT) and diamond-ground tire tread (DGTT) were artificially weathered through dry ozone treatment and heat exposure. Particles were analyzed via scanning electron microscopy, particle size distribution, and shape characterization. TWP leachate composition was examined using liquid chromatography–mass spectrometry. The impact on the reproduction of the nematode Caenorhabditis elegans, a widely used toxicological model, was tested for leachate concentration, exposure duration and TWP aging status, using offspring per adult as the endpoint. Results The comminution method significantly influenced TWP particle size distribution, with diamond grinding yielding smaller particles and a more structured surface morphology than cryo-milling. Aging with ozone (180 min) and heat (20 min at 100 °C) reduced DGTT particle sizes by 27-58%, but not in CMTT. Additionally, aging increased carboxylic functional groups and led to a brittle structure in both TWP types. Leachate composition varied with comminution method and aging. Benzothiazole, N-Cyclo-N-phenylurea, and aniline were more abundant in pristine and aged CMTT and aged DGTT. Diphenylguanidine had the highest concentration in all leachates. Aged TWP leachates, regardless of comminution, had significant toxic effects on C. elegans. Leachate from pristine CMTT was more toxic than from pristine DGTT. Nematode offspring correlated negatively with ozone exposure duration in aged DGTT. Tests with aged CMTT leachate showed even short-term exposure reduced offspring numbers. Discussion The results underscore the importance of oxidative and mechanical weathering in TWP toxicity and challenge the use of pristine particles in toxicological assays for risk assessment in the natural environment.
KW - Microplastics
KW - Tire abrasion
KW - Environment
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654672
DO - https://doi.org/10.1071/EN25051
SN - 1448-2517
VL - 23
IS - 2
SP - 1
EP - 16
PB - CSIRO Publishing
AN - OPUS4-65467
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Wiesner, Yosri
A1 - Eisentraut, Paul
A1 - Altmann, Korinna
T1 - One Year Observation of Microplastic Concentrations in the River Rhine
N2 - In recent years, the quantification of microplastics (MP) in aquatic environments has gained increasing attention, particularly regarding their environmental distribution and potential exposure levels. Environmentally relevant exposure data are still essential for a realistic risk assessment of the harmful health potential of microplastics in freshwater systems. This study addresses a large data set of MP concentrations analyzed and processed under statistical aspects and provides mass concentrations as well as associated size fractions of the detected MP. Over a 12 month period, samples were collected at three locations and analyzed across three particle size fractions (100−500 μm, 50−100 μm, and 10−50 μm) using thermalextraction desorption-gas chromatography/mass spectrometry (TED-GC/MS). The most prevalent polymers identified were polyethylene (PE), polypropylene (PP), polystyrene (PS), styrene−butadiene rubber (SBR), and natural rubber (NR). Statistical analyses, including principal component and cluster analysis, revealed size-dependent patterns,minor seasonal variation and spatial variations. These findings are particularly significant for ecotoxicological research and regulatory development, especially regarding tire abrasion a rarely quantified but potentially harmful MP source. The study contributes aluable data for future environmental monitoring and supports EU directives on wastewater and drinking water quality
KW - TED-GC/MS
KW - Microplastics
KW - Environment
KW - Monitoring
KW - Reference data
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654669
DO - https://doi.org/10.1021/acsestwater.5c00530
SN - 2690-0637
SP - 1
EP - 10
PB - American Chemical Society (ACS)
AN - OPUS4-65466
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - George, Janine
A1 - Ouellet-Plamondon, Claudiane
A1 - Reyes, Kristofer
T1 - Introduction to the “Accelerate Conference 2023–2024” themed collection
N2 - The collection showcases the ways in which automation, machine learning and robotics are transforming experimental materials science and chemistry into continuous, computationally integrated processes. It features innovations regarding autonomous laboratories, Bayesian optimisation, high-throughput experimentation and computation, and AI-driven literature extraction, which simplify and scale up materials discovery. Together, these works outline a modular, responsible framework for accelerating scientific progress through human-guided, data-driven autonomy.
KW - Automation
KW - Materials Acceleration Platforms
KW - Synthesizability
KW - Workflows
KW - Large Language Models
KW - Ontologies
KW - Materials Discovery
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654658
DO - https://doi.org/10.1039/d5dd90057c
SN - 2635-098X
SP - 1
EP - 2
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-65465
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Gladrow, K.
A1 - Unkovskiy, A.
A1 - Yassine, J.
A1 - Gaertner, N.
A1 - Topolniak, Ievgeniia
A1 - Henning, N.
A1 - Schmidt, F.
T1 - The effect of nitrogen atmosphere during post-curing on cytotoxicity, polishability, flexural strength, and surface hardness of 3D-printed denture bases: an in vitro study
N2 - 3D printing is increasingly utilized in dentistry. Compared to traditional manufacturing methods, 3D printing provides advantages such as faster production times and the ability to create complex structures. Although biocompatible materials are available, many are only suitable for temporary applications. This study examines the impact of nitrogen-aided post-processing on the mechanical properties and cytotoxicity of 3D-printed denture bases, with the hypothesis that this post-processing will enhance material properties and decrease cytotoxicity. Specimens were fabricated from V-print dentbase (Voco GmbH, Cuxhaven, Germany) and post-processed either in nitrogen or air. The specimens were categorized into aged and non-aged groups. For comparison, specimens made from milled material were utilized. Vickers hardness, flexural strength, polishability, cytotoxicity, and degree of conversion were then assessed for all groups. The data were analyzed using a one-way ANOVA and Tukey HSD test for multiple comparisons, with a significance threshold of p < 0.05. Post-curing with nitrogen improved the degree of conversion, surface hardness, and biocompatibility of 3D-printed dental materials, confirming reduced cytotoxicity without impairing mechanical properties. Nitrogen increased polymerization and decreased harmful monomers, making it ideal for clinical applications in contact with the oral mucosa. Optimizing post-processing steps, such as curing in nitrogen, enhances biocompatibility while maintaining strength and hardness, ensuring better patient care in dental applications.
KW - Biocompatibility
KW - V-Print
KW - Cytotoxicity
KW - Nitrogen
KW - Dentistry
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654504
DO - https://doi.org/10.1007/s10856-026-07006-5
SN - 1573-4838
VL - 37
IS - 1
SP - 1
EP - 13
PB - Springer Science and Business Media LLC
AN - OPUS4-65450
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Adhami, Forogh
A1 - Safavi, Maliheh
A1 - Ehsani, Maryam
A1 - Ardestani, Sussan K.
A1 - Emmerling, Franziska
A1 - Simyari, Farzaneh
T1 - Synthesis, crystal structure, and cytotoxic activity of novel cyclic systems in [1,2,4]thiadiazolo[2,3-a]pyridine benzamide derivatives and their copper(ii) complexes
N2 - Three N-(pyridine-2-ylcarbamothioyl)benzamide derivatives were synthesized by the reaction of potassium thiocyanate, benzoyl chloride, and 2-amino pyridine derivatives in one pot. The obtained derivatives were oxidized using copper(II) chloride. During the oxidation, two hydrogen atoms were removed, cyclization of the derivatives occurred, and finally, three new N-(2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2-ylidene)benzamide derivatives were produced. Coordination of these three new derivative ligands to the copper(II) ion resulted in the formation of three new complexes: dichlorobis(N-(2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2-ylidene)benzamide)copper(II), dichlorobis(N-(7-methyl-2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2ylidene)benzamide)copper(II), and dichlorobis(N-(5-methyl-2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2-ylidene)benzamide)copper(II). All the synthesized products were characterized by IR, 1H NMR, and 13C NMR spectroscopies. Crystal structures of the obtained N-(pyridine-2-ylcarbamothioyl)benzamide derivatives, N-(2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2-ylidene)benzamide derivatives, and complexes were determined using X-ray single-crystal diffraction; the positions of atoms, bond lengths, bond angles, and dihedral angles were also determined. In all complexes, the coordination of two large monodentate ligands and two chloride anions to the copper(II) ion resulted in the formation of a stable planar geometry around the central ion. Three N-(pyridine-2-ylcarbamothioyl)benzamide derivatives, three N-(2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2-ylidene)benzamide derivatives, and three complexes were evaluated for their cytotoxicity against five human cancer cell lines (breast cancer cell line MDA-MB-231, neuroblastoma cell line SK-N-MC, prostate adenocarcinoma cell line LNCap, nasopharyngeal epidermoid carcinoma cell line KB, and liver cancer cell line HEPG-2) using an in vitro analysis. The N-(pyridine-2-ylcarbamothioyl)benzamide derivatives showed no cytotoxic activity, whereas the N-(2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2-ylidene)benzamide derivatives and their complexes showed significant cytotoxicity, especially against MDA-MB-231 and LNCap cell lines. The complexes demonstrated smaller IC50 values than N-(2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2-ylidene)benzamide derivatives.
KW - Copper complexes
PY - 2014
DO - https://doi.org/10.1039/c3dt52905c
SN - 1477-9226
VL - 43
IS - 21
SP - 7945
EP - 7957
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-65449
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Merino, E.
A1 - Cere, S.
A1 - Özcan Sandikcioglu, Özlem
A1 - Dimper, Matthias
A1 - Sobrados, I.
A1 - Durán, A.
A1 - Castro, Y.
T1 - Influence of the BF3·O(C2H5)2 on the corrosion resistance of hybrid silica sol-gel coatings deposited on flash-PEO-treated Mg alloy
N2 - Achieving highly cross-linked sol-gel coatings to provide effective corrosion protection of Mg alloys remains a challenging task. The aim of this work is to evaluate the effect boron trifluoride diethyl etherate (BF3·O(C2H5)2) as catalyst to epoxy group in a GPTMS/TEOS/SiO2 sol and assesses its effect on the structure and corrosion resistance properties of Flash-PEO coated pre-treated Mg alloy. 29Si MAS NMR and 13C CPMAS-NMR demonstrated that (BF3·O(C2H5)2) efficiently promotes the epoxy polymerization of the GPTMS and the formation of a hybrid silica network. However, the amount of (BF3·O(C2H5)2) should be optimized to minimize the formation of undesirable byproducts such as ethyl ether terminal units. Therefore, GPTMS/TEOS/SiO2 sols containing different amounts of (BF3·O(C2H5)2) were synthesized and deposited onto the Flash-PEO coated Mg alloy, leading to bilayer systems with a total thickness of ⁓8 μm. The corrosion behavior of the bilayer coatings in 3.5 wt% NaCl solution was evaluated by electrochemical impedance spectroscopy (EIS) and Scanning Kelvin probe microscope (SKPFM). The results revealed that the barrier properties of the coatings with enhanced cross-linked structure showed impedance modulus (│Z│f:0.1 Hz) approximately four orders of magnitude higher than the bare magnesium alloy and two orders of magnitude higher than the F-PEO coated sample. A suitable compromise between (BF3·O(C2H5)2) amount and sol-gel film structure is required to obtain a more durable barrier coating capable to extend the protective lifespan of the magnesium alloy.
KW - Sol-gel
KW - Corrosion
KW - AZ31B Mg alloy
KW - Chemical structure
KW - SKPFM
PY - 2026
DO - https://doi.org/10.1016/j.surfcoat.2025.133055
SN - 0257-8972
VL - 522
SP - 1
EP - 13
PB - Elsevier B.V.
AN - OPUS4-65416
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Pomorska Gawel, A.
A1 - Dąbkowska, M.
A1 - Kosior, D.
A1 - Batys, P.
A1 - Szatanik, A.
A1 - Witt, Julia
A1 - Özcan Sandikcioglu, Özlem
A1 - Michna, A.
T1 - Multiscale insights into fibroblast growth factor 23 adsorption on polyelectrolyte layers: From molecular properties to biointerfaces
N2 - Fibroblast growth factor 23 (FGF23) is a clinically significant protein hormone regulating phosphate and vitamin D metabolism, with elevated levels linked to chronic kidney disease, cardiovascular disorders, and impaired bone homeostasis. Despite its relevance as both a biomarker and a therapeutic target, its interactions with functional biomaterials remain poorly understood. In this work, we investigate the FGF23 adsorption on polyelectrolyte layers using a combination of theoretical modeling and experimental methods. Theoretical calculations provided insights into the protein's charge distribution and diffusion properties, while experimental measurements quantified its hydrodynamic diameter, electrophoretic mobility, and electrokinetic charge over a broad range of pH values. Microscale thermophoresis revealed quantitative binding affinities of FGF23 to hyaluronic acid, chitosan, and poly(diallyldimethylammonium chloride). Adsorption studies on mica, silica, and polyelectrolyte mono- and bilayers showed that FGF23 binds to both negatively and positively charged substrates, with binding affinities following: hyaluronic acid < poly(diallyldimethylammonium chloride) < chitosan. Desorption occurred more readily from negatively charged surfaces (mica, silica and hyaluronic acid), indicating weaker interactions compared to positively charged layers. These results reveal fundamental aspects of protein –polyelectrolyte interactions and highlight the reversible binding capacity of FGF23 to negatively charged surfaces. Such adsorption behavior provides a physicochemical framework for considering FGF23-polyelectrolyte systems in the design of therapeutic carriers and bioactive materials. However, any direct relevance to wound healing, chronic kidney disease, or cardiovascular disorders remains prospective and requires dedicated biological validation.
KW - Molecular dynamics
KW - Streaming potential measurements
KW - Adsorption
KW - Stability
KW - Binding affinity
PY - 2026
DO - https://doi.org/10.1016/j.ijbiomac.2026.150221
SN - 0141-8130
VL - 341
IS - Part 1
SP - 1
EP - 14
PB - Elsevier B.V.
AN - OPUS4-65415
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Rahner, E.
A1 - Thiele, T.
A1 - Voss, Heike
A1 - Müller, F.A.
A1 - Bonse, Jörn
A1 - Gräf, S.
T1 - Objective, high-throughput regularity quantification of laser-induced periodic surface structures (LIPSS)
N2 - The growing demand for precise surface functionalization through laser-generated periodic surface structures highlights the necessity for efficient, reproducible, and objective evaluation methods to evaluate their structural regularity. We introduce ReguΛarity (v.1.2.7), a freely available, Python-based software with a graphical user interface for the automated, quantitative assessment of the regularity of laser-induced periodic surfaces structures (LIPSS), obtained from optical microscopy, SEM, or AFM. The software integrates image segmentation, one- and two-dimensional Fourier analyses, and gradient-based orientation determination to facilitate a comprehensive regularity analysis of grating-like (quasi-)periodic surface patterns with spatial periods Λ. This is achieved through the proposed regularity tuple R, composed of five key parameters: the normalized spread of the spatial period RΛ,2D (from 2D-FT), the normalized variation of the most frequent spatial period RΛ (from 1D-FT), the Gini coefficient G, the Dispersion of the LIPSS Orientation Angle δθ (DLOA), and the mean phase deviation . To demonstrate its applicability, we compare ideal sinusoidal patterns with SEM images obtained from LIPSS on stainless steel (AISI 316L) and aluminum alloy (AlMg5) surfaces, confirming the software’s ability to objectively distinguish between varying levels of structural regularity. ReguΛarity facilitates high-throughput analysis and data-driven process optimization in surface engineering and laser materials processing.
KW - Laser-induced periodic surface structures (LIPSS)
KW - Image processing
KW - Regularity quantification
KW - Fourier analysis
KW - Structural homogeneity
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654070
DO - https://doi.org/10.1016/j.apsusc.2026.165919
SN - 0169-4332
VL - 726
SP - 1
EP - 12
PB - Elsevier B.V.
AN - OPUS4-65407
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Stolar, Tomislav
A1 - Bayram, Dilara
A1 - May, Anastasia
A1 - Sundermann, Remie
A1 - Prinz, Carsten
A1 - Meyer, Klas
A1 - Myxa, Anett
A1 - Falkenhagen, Jana
A1 - Emmerling, Franziska
T1 - Selective mechanochemical conversion of post-consumer polyethylene terephthalate waste into hcp and fcu UiO-66 metal–organic frameworks
N2 - Single-use plastics strongly contribute to plastic pollution, and less than 10% of plastic waste is recycled globally. Here, we present a selective mechanochemical protocol for converting post-consumer polyethylene terephthalate (PET) transparent bottles and coloured textile waste into the porous metal–organic framework (MOF) UiO-66 materials. We used time-resolved in situ (TRIS) synchrotron powder X-ray diffraction and Raman spectroscopy to monitor the depolymerization of PET during ball milling. To convert disodium terephthalate to UiO-66, we developed base and base-free synthetic routes that lead to fcu and hcp UiO-66 phases, respectively, including the first ever synthesis of hcp UiO-66 by mechanochemistry. Our results demonstrate the potential of mechanochemistry to selectively access fcu and hcp UiO-66 phases using post-consumer PET waste.
KW - Mechanochemistry
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-653958
DO - https://doi.org/10.1039/D4MR00126E
SN - 2976-8683
SP - 1
EP - 8
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-65395
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Stolar, Tomislav
A1 - Alić, Jasna
A1 - Casali, Lucia
A1 - Gugin, Nikita
A1 - Baláž, Matej
A1 - Michalchuk, Adam A.L.
A1 - Emmerling, Franziska
ED - Stolar, Tomislav
T1 - Mechanochemistry: Looking back and ahead
N2 - Starting with the discovery of fire and the preparation of food in prehistoric times, mechanochemistry is the oldest form of chemistry that humans have controlled. Mechanochemical practices, such as grinding with a mortar and pestle, continued into the Middle Ages until dedicated scientific studies began in the 19th century. Since then,research in mechanochemistry has shown that many chemicalreactions can be performed via mechanical force without or with small amounts of solvent. Besides being time, material, and energy efficient, mechanochemical reactions often yield products that differ from those obtained in solution. Therefore, not only is mechanochemistry greener and more sustainable than conventional solution chemistry, but it also has the added value of providing new reactivity and selectivity. This is especially important today, when chemists need to invent high-performance materials, intermediates, and products with the use of sustainable feedstocks and develop environmental remediation pathways. At the same time, time-resolved in situ monitoring and computational modeling are necessary for addressing fundamental questions about the atomistic, molecular, and electronic nature of mechanochemical reactivity. Integrating digitalization, robotics, and artificial intelligence tools promises to increase the reproducibility and scalability of mechanochemical processes. Further evolution of mechanochemistry is expected to have a transformative effect on the chemical industry.
KW - Mechanochemistry
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-653962
DO - https://doi.org/10.1016/j.chempr.2025.102880
SN - 2451-9294
SP - 1
EP - 27
PB - Elsevier BV
AN - OPUS4-65396
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Weidner, Steffen
A1 - Meyer, Andreas
A1 - Falkenhagen, Jana
A1 - Kricheldorf, Hans R.
T1 - Cyclic polyglycolide by means of metal acetylacetonates
N2 - Glycolide was polymerized in bulk at 160 °C using various metal acetylacetonates as catalysts. Zirconium acetylacetonate was particularly efficient, enabling rapid polymerization even at 130 °C. The formation of cyclic poly(glycolic acid) (PGA), most likely via a ring-expansion polymerization (REP) mechanism, was proven by matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) mass spectrometry. Depending on the polymerization conditions, the formation of even-numbered cycles was favored to varying degrees. Number-average molecular weights (Mn) in the range of 2000–3500 g mol−1 were achieved with dispersities below 2.0. Wide-angle X-ray scattering (WAXS) powder patterns showed that the crystal lattice was the same as that of known linear PGAs, regardless of the Mn values. These patterns enabled a comparison of crystallinities with values derived from DSC measurements.
KW - MALDI-TOF MS
KW - Polyglycolide
KW - Crystallization
KW - Small-angle X-ray scattering
KW - Cyclization
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-653731
DO - https://doi.org/10.1039/d5ra07961f
SN - 2046-2069
VL - 16
IS - 2
SP - 1757
EP - 1764
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-65373
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Oskoei, Párástu
A1 - Afonso, Rúben
A1 - Bastos, Verónica
A1 - Nogueira, João
A1 - Keller, Lisa-Marie
A1 - Andresen, Elina
A1 - Saleh, Maysoon I.
A1 - Rühle, Bastian
A1 - Resch-Genger, Ute
A1 - Daniel-da-Silva, Ana L.
A1 - Oliveira, Helena
T1 - Upconversion Nanoparticles with Mesoporous Silica Coatings for Doxorubicin Targeted Delivery to Melanoma Cells
N2 - Melanoma is one of the most aggressive skin cancers and requires innovative therapeutic strategies to overcome the limitations of conventional therapies. In this work, upconversion nanoparticles coated with mesoporous silica and functionalized with folic acid (UCNP@mSiO2-FA) were developed as a targeted nanocarrier system for the delivery of doxorubicin (DOX). The UCNPs were synthesized via thermal decomposition, coated with mesoporous silica shells, and functionalized with folic acid (FA) to enable receptor-mediated targeting. DOX was then loaded into the mesoporous silica coating by adsorption, yielding UCNP@mSiO2-FA-DOX. The different UCNPs were characterized for size, composition, colloidal stability, and loading and release of DOX. This comprehensive physicochemical characterization confirmed a high DOX loading efficiency and a slightly increased drug release under acidic conditions, mimicking the tumour microenvironment. In vitro assays using four melanoma cell lines (A375, B16-F10, MNT-1, and SK-MEL-28) revealed an excellent biocompatibility of UCNP@mSiO2-FA and a significantly higher cytotoxicity of UCNP@mSiO2-FA-DOX compared to unloaded UCNPs, in a dose-dependent manner. Cell cycle analysis demonstrated G2/M phase arrest after treatment with UCNP@mSiO2-FA-DOX, confirming its antiproliferative effect. Overall, UCNP@mSiO2-FA-DOX represents a promising nanoplatform for targeted melanoma therapy, combining active tumour targeting and enhanced anticancer efficacy.
KW - Fluorescence
KW - Synthesis
KW - Nano
KW - Particle
KW - Silica
KW - Cell
KW - Uptake
KW - Drug
KW - Characterization
KW - DOX
KW - Imaging
KW - Toxicity
KW - Release
KW - pH
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-653596
DO - https://doi.org/10.3390/molecules31010074
SN - 1420-3049
VL - 31
IS - 1
SP - 1
EP - 18
PB - MDPI AG
AN - OPUS4-65359
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Chakraborty, Gouri
A1 - Das, Prasenjit
A1 - Bhattacharya, Biswajit
A1 - Prinz, Carsten
A1 - Emmerling, Franziska
A1 - Thomas, Arne
T1 - Room-temperature superprotonic conductivity in COOH-functionalized multicomponent covalent organic frameworks
N2 - In solid materials, the development of hydrogen bonding (H-bonding) networks within pores is crucial for efficient proton conductance. In this study, a chemically stable carboxylic acid-functionalized, quinoline-linked 2D microporous covalent organic framework (COF) (Qy-COOH) was synthesized using the Doebner multicomponent reaction (MCR) and compared to a similar framework lacking the –COOH functionality (Qy-H), prepared via an MC Domino reaction. The proton conductivity of the –COOH-functionalized MCR-COF was significantly enhanced, reaching 10−2 S cm−1, attributed to strong H-bonding interactions between water molecules and the dangling –COOH groups within the COF pores. In contrast, the analogous Qy-H framework exhibited a much lower proton conductivity of 10−5 S cm−1, while an imine-based COF showed only 10−6 S cm−1. This work represents the first demonstration of a general strategy to achieve efficient proton conduction in a class of layered 2D –COOH-functionalized COFs, offering superprotonic conductivity without requiring additives at room temperature. The MCR-COF design approach provides a promising pathway for developing highly stable and high-performance proton-conducting materials.
KW - Multicomponebt
KW - COF
KW - Proton Conductivity
KW - Superprotonic
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-653526
DO - https://doi.org/10.1039/D5SC06953J
SN - 2041-6520
SP - 1
EP - 9
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-65352
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Dalgic, Mete‐Sungur
A1 - Kumar, Sourabh
A1 - Weidner, Steffen
T1 - Quantitative Analysis of Polymers by MALDI‐TOF Mass Spectrometry: Correlation Between Signal Intensity and Arm Number
N2 - The signal intensities of linear and star‐shaped poly(L‐lactides) (PLA) and poly (ethylene oxides) (PEO) were compared to determine the influence of the number of arms on the ionization in matrix‐assisted laser desorption/ionization time‐of‐flight (MALDI‐TOF) mass spectrometry. In this study, a variety of blends were prepared and investigated, including binary and ternary combinations of linear and star‐shaped polymers with similar molecular masses. The focus was on examining their intensity ratios. In equimolar binary PLA blends, polymer stars were observed to exhibit higher intensities than their linear counterparts. This result was supported by experiments with equimolar ternary PLA blends, which clearly demonstrated an intensity dependence on the number of polymer arms. It was observed that four‐arm PLA exhibited higher intensities than three‐arm PLA. A similar trend was observed in investigations involving acetylated polymer end groups, suggesting that differences in ionization are primarily influenced by polymer architecture rather than end groups. In order to validate this assumption, the binding energies for [polymer‐K] + adduct ions utilizing the most stable geometry obtained from GOAT (Global Optimizer Algorithm) were calculated, revealing that star‐shaped lower mass oligomers have slightly higher binding energies.
KW - MALDI-TOF MS
KW - Starlike polymers
KW - Quantification
KW - Topology
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-653401
DO - https://doi.org/10.1002/jms.70023
SN - 1076-5174
VL - 61
IS - 1
SP - 1
EP - 12
PB - John Wiley & Sons Ltd.
AN - OPUS4-65340
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Putzu, Mara
A1 - Wiesner, Yosri
A1 - Weimann, Christiane
A1 - Hodoroaba, Vasile-Dan
A1 - Muniategui Lorenzo, Soledad
A1 - Fernández-Gonzáles, Verónica
A1 - Booth, Andy M.
A1 - Igartua, Amaia
A1 - Benismail, Nizar
A1 - Coïc, Laureen
A1 - Chivas-Joly, Carine
A1 - Fenoglio, Ivana
A1 - Rossi, Andrea Mario
A1 - Giovannozzi, Andrea Mario
A1 - Altmann, Korinna
T1 - Optimization of tablet processing as a reference material for microplastic detection methods
N2 - Reference materials (RMs) are essential and highly demanded tools for the development and validation of methods for microplastic (MP) quantification in complex matrices, to ensure comparable and harmonized approaches aligned with EU commission criteria for monitoring MPs (e.g., Drinking Water Directive and Urban Wastewater Treatment Directive). This study investigates different approaches for optimizing the production of polypropylene (PP) RMs in the form of water-soluble tablets, which were carefully evaluated for their homogeneity and stability according to ISO Guide 30, ISO 33401, and ISO 33405. PP particles (1–100 μm) were produced by cryomilling and embedded in a lactose/PEG matrix, then pressed into tablets (18 µg theoretical PP mass). The production process was optimized by varying (i) the size distribution of the matrix components and (ii) the mixer instrument. The materials obtained were characterized by thermogravimetric analysis to assess the homogeneity distribution of MPs with respect to PP mass in the individual tablets and their stability over a 4-month period. The most promising approach, with a homogenous mass of 19 μg (standard deviation of 4 μg), relative standard deviation of 19%, was further investigated for homogeneity by comparison with thermo-analytical mass determination methods, such as TED-GC/MS (thermal extraction desorption-gas chromatography/mass spectrometry) and Py-GC/MS (pyrolysis-gas chromatography-mass spectrometry), and for number-based characterization using micro-Raman spectroscopy. Material characterization was also examined using laser diffraction, scanning electron microscopy, and ATR-FTIR. Based on the results, the optimized processing protocol yields a PP RM suitable for quality control and method performance studies supporting standardization.
KW - Microplastics
KW - TED-GC/MS
KW - Reference materials
KW - Polypropylene
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-653290
DO - https://doi.org/10.1007/s00216-025-06271-7
SN - 1618-2642
SP - 1
EP - 14
PB - Springer Science and Business Media LLC
AN - OPUS4-65329
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Haugen, Øyvind P.
A1 - Polanco-Garriz, Itziar
A1 - Alcolea-Rodriguez, Victor
A1 - Portela, Raquel
A1 - Bæra, Rita
A1 - Sadeghiankaffash, Hamed
A1 - Hildebrandt, Jana
A1 - Ciornii, Dmitri
A1 - Altmann, Korinna
A1 - Barbero, Francesco
A1 - Fenoglio, Ivana
A1 - Reinosa, Julián J.
A1 - Fernández, José F.
A1 - Katsumiti, Alberto
A1 - Camassa, Laura M.A.
A1 - Wallin, Håkan
A1 - Zienolddiny-Narui, Shan
A1 - Afanou, Anani K.
T1 - Activation of Toll-like receptor 2 reveals microbial contamination beyond endotoxins on micro- and nanoplastics
N2 - Current literature on health hazards associated with micro- and nanoplastics (MNPs) is largely influenced by studies that insufficiently account for potential microbial contamination of their test materials. This may lead to misinterpretation of outcomes, as the test materials may be incorrectly considered pristine MNPs. The present study screened eight MNP test materials for microbial contaminants using Toll-like receptor (TLR) reporter cells for TLR2 and TLR4 and the commonly used Limulus amebocyte lysate (LAL) assay. Our results show that MNPs testing negative for endotoxins, based on the absence of TLR4 activation and negative LAL results, may still contain microbial ligands that selectively activate TLR2. Moreover, five of the eight MNP test materials contained microbial ligands capable of activating TLR2 and/or TLR4. Compared to the LAL assay, TLR4-based screening effectively detected endotoxin contamination. Overall, we found that the TLR reporter cell assay provides broader coverage than the LAL assay in detecting microbial ligands, which appear to be highly prevalent in MNP test materials.
KW - Nanoplastics
KW - Microplastics
KW - Microbial contamination
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-653286
DO - https://doi.org/10.1016/j.tiv.2025.106190
SN - 0887-2333
VL - 112
SP - 1
EP - 8
PB - Elsevier Ltd.
AN - OPUS4-65328
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Cosimi, Andrea
A1 - Stöbener, Daniel D.
A1 - Nickl, Philip
A1 - Schusterbauer, Robert
A1 - Donskyi, Ievgen
A1 - Weinhart, Marie
T1 - Interfacial nanoengineering of hydrogel surfaces via block copolymer self-assembly
N2 - Synthetic polymer hydrogels are valuable matrices for biotransformations, drug delivery, and soft implants. While the bulk properties of hydrogels depend on chemical composition and network structure, the critical role of interfacial features is often underestimated. This work presents a nanoscale modification of the gel−water interface using polymer brushes via a straightforward “grafting-to” strategy, offering an alternative to more cumbersome “grafting-from” approaches. Functional block copolymers with photoreactive anchor blocks are successfully self-assembled and UV-immobilized on hydrogel substrates despite their low solid content (<30 wt %). This versatile technique works on both bulk- and surface-immobilized hydrogels, demonstrated on poly(hydroxypropyl acrylate), poly(N-isopropylacrylamide), and alginate gels, allowing precise control over grafting density. X-ray photoelectron spectroscopy and time-of-flight secondary ion mass spectrometry revealed a homogeneous bilayered architecture. By “brushing-up”, the hydrogels’ interface can be tailored to enhance protein adsorption, improve cell adhesion, or impair the diffusive uptake of small molecules into the bulk gels. This effective interfacial nanoengineering method is broadly applicable for enhancing hydrogel performance across a wide range of applications.
KW - Brushing-up
KW - Benzophenone
KW - LCTS-type polymer
KW - Poly(glycidyl ether) (PGE)
KW - Fibroblast adhesion
KW - XPS
KW - ToF-SIMS
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-652966
DO - https://doi.org/10.1021/acsami.4c18632
SN - 1944-8244
VL - 17
IS - 6
SP - 10073
EP - 10086
PB - American Chemical Society (ACS)
CY - Washington, DC
AN - OPUS4-65296
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Smerechuk, Anastasiia
A1 - Guilherme Buzanich, Ana
A1 - Büchner, Bernd
A1 - Wurmehl, Sabine
A1 - Morrow, Ryan
T1 - Synthesis and properties of Sr2La2NiW2O12, a new S = 1 triangular lattice magnet
N2 - Magnetic materials featuring triangular arrangements of spins are frequently investigated as platforms hosting magnetic frustration. Hexagonal perovskites with ordered vacancies serve as excellent candidates for two-dimensional triangular magnetism due to the considerable separation of the magnetic planes. In this work, the effects of chemical pressure on the ferromagnetic ground state of Ba2La2NiW2O12 by substitution of Ba2+ with Sr2+ to produce Sr2La2NiW2O12 are investigated. The two materials are characterized using synchrotron-based XRD, XANES and EXAFS in addition to magnetometry in order to correlate their crystal structures and magnetic properties. Both materials form in space group R 3, yet as a result of the enhanced bending of key bond angles due to the effects of chemical pressure, the T C value of the magnetic Ni2+ sublattice is reduced from ∼6 K in Ba2La2NiW2O12 to 4 K in Sr2La2NiW2O12.
KW - XRD
KW - Magnetic materials
KW - EXAFS
PY - 2024
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-652982
DO - https://doi.org/10.1107/S2052520624007091
SN - 2052-5206
VL - 80
IS - 5
SP - 467
EP - 473
PB - International Union of Crystallography (IUCr)
AN - OPUS4-65298
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Dumit, Verónica I.
A1 - Furxhi, Irini
A1 - Nymark, Penny
A1 - Afantitis, Antreas
A1 - Ammar, Ammar
A1 - Amorim, Monica J. B.
A1 - Antunes, Dalila
A1 - Avramova, Svetlana
A1 - Battistelli, Chiara L.
A1 - Basei, Gianpietro
A1 - Bossa, Cecilia
A1 - Cimpan, Emil
A1 - Cimpan, Mihaela Roxana
A1 - Ciornii, Dmitri
A1 - Costa, Anna
A1 - Delpivo, Camilla
A1 - Dusinska, Maria
A1 - Fonseca, Ana Sofia
A1 - Friedrichs, Steffi
A1 - Hodoroaba, Vasile-Dan
A1 - Hristozov, Danail
A1 - Isigonis, Panagiotis
A1 - Jeliazkova, Nina
A1 - Kochev, Nikolay
A1 - Kranjc, Eva
A1 - Maier, Dieter
A1 - Melagraki, Georgia
A1 - Papadiamantis, Anastasios G.
A1 - Puzyn, Tomasz
A1 - Rauscher, Hubert
A1 - Reilly, Katie
A1 - Jiménez, Araceli Sánchez
A1 - Scott‐Fordsmand, Janeck J.
A1 - Shandilya, Neeraj
A1 - Shin, Hyun Kil
A1 - Tancheva, Gergana
A1 - van Rijn, Jeaphianne P. M.
A1 - Willighagen, Egon L.
A1 - Wyrzykowska, Ewelina
A1 - Bakker, Martine I.
A1 - Drobne, Damjana
A1 - Exner, Thomas E.
A1 - Himly, Martin
A1 - Lynch, Iseult
T1 - Challenges and Future Directions in Assessing the Quality and Completeness of Advanced Materials Safety Data for Re‐Usability: A Position Paper From the Nanosafety Community
N2 - Ensuring data quality, completeness, and interoperability is crucial for progressing safety research, Safe‐and‐Sustainable‐by‐Design approaches, and regulatory approval of nanoscale and advanced materials. While the FAIR (Findable, Accessible, Interoperable, and Re‐usable) principles aim to promote data re‐use, they do not address data quality, essential for data re‐use for advancing sustainable and safe innovation. Effective quality assurance procedures require (meta)data to conform to community‐agreed standards. Nanosafety data offer a key reference point for developing best practices in data management for advanced materials, as their large‐scale generation coincided with the emergence of dedicated data quality criteria and concepts such as FAIR data. This work highlights frameworks, methodologies, and tools that address the challenges associated with the multidisciplinary nature of nanomaterial safety data. Existing approaches to evaluating the reliability, relevance, and completeness of data are considered in light of their potential for integration into harmonized standards and adaptation to advance material requirements. The goal here is to emphasize the importance of automated tools to reduce manual labor in making (meta)data FAIR, enabling trusted data re‐use and fostering safer, more sustainable innovation of advanced materials. Awareness and prioritization of these challenges are critical for building robust data infrastructures.
KW - Advanced materials
KW - Safety data
KW - Re-usability
KW - Nanosafety
KW - SSbD
KW - FAIR
KW - Standardisation
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-652918
DO - https://doi.org/10.1002/adsu.202500567
SN - 2366-7486
SP - 1
EP - 18
PB - Wiley-VCH
CY - Weinheim
AN - OPUS4-65291
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Kricheldorf, Hans R.
A1 - Weidner, Steffen
A1 - Meyer, Andreas
T1 - Poly(butylene terephthalate): About condensation, cyclization, degradation and elimination reactions in the solid state, and the role of smooth crystal surfaces
N2 - Three commercial poly(butylene terephthalate) (PBT) samples - Pocan B1300 (B13), Pocan B1600 (B16), and Addigy P 1210 (AP121) - served as the starting materials for the annealing experiments, which were conducted with and without the addition of esterification and transesterification catalysts. The catalysts used were Sn(II) 2-ethylhexanoate (SnOct₂), Zr(IV) acetylacetonate, and 4-toluene sulfonic acid (TSA). Temperatures varied between 150 and 210 °C. The PBT samples were characterized using differential scanning calorimetry (DSC), gel permeation chromatography (GPC), small-angle X-ray scattering (SAXS), and matrix-assisted laser desorption/ionization time-of-flight (MALDI TOF) mass spectrometry. The MALDI mass spectra of all three samples differed greatly but displayed mass peaks of cycles. Similar results were produced by annealing with SnOct₂ or Zr(acac)₄, which favored the formation of even-numbered cycles within the mass range below m/z 5000, along with slow degradation. TSA favored a more intensive degradation without the formation of cycles or even with the destruction of cycles. PBT chains with two carboxylic (COOH) end groups were the most stable species under all circumstances. The origin of the extremely high melting point of AP121 (241–242 °C) can be explained by the smoothing of crystallite surfaces via transesterification. The results suggest that combining MALDI mass spectrometry and SAXS measurements provides a new way to better understand the solid-state chemistry of PBT and related polyesters.
KW - MALDI-TOF MS
KW - Polybutylene Terephthalate
KW - Crystallization
KW - solid state
KW - cyclization
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-652844
DO - https://doi.org/10.1016/j.polymdegradstab.2025.111862
SN - 0141-3910
VL - 245
SP - 1
EP - 11
PB - Elsevier Ltd.
AN - OPUS4-65284
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Habibimarkani, Heydar
A1 - Radnik, Jörg
A1 - Hodoroaba, Vasile-Dan
A1 - John, Elisabeth
T1 - Probing Surface Changes in Fe–Ni Oxide Nanocatalysts with a ToF-SIMS-Coupled Electrochemistry Setup and Principal Component Analysis
N2 - Understanding catalyst surface dynamics under operating conditions is essential for improving electrocatalytic performance. Here, we present a novel approach combining electrochemical treatment with contamination-free transfer to Time-of-Flight Secondary Ion Mass Spectrometry (ToF-SIMS), followed by principal component analysis (PCA), to probe surface and interfacial changes in Ni–Fe oxide nanoparticles stabilized by polyvinylpyrrolidone (PVP) during the oxygen evolution reaction (OER). The surface analysis at three distinct treatment stages revealed distinct chemical fingerprints across pristine nanoparticles, after exposure to 1 M KOH electrolyte, and after cyclic voltammetry treatment. The results highlight a progressive transition from ligand-rich to ligand-depleted interfaces, with PVP-related fragments dominant in the early stages and metal- and electrolyte-derived species emerging after activation. Complementary ToF-SIMS analysis of electrolyte deposited on Si wafers after each treatment step confirms the concurrent leaching of PVP and Fe–Ni-based fragments during OER. These findings underscore the dynamic nature of catalyst–electrolyte interfaces and demonstrate a robust strategy for monitoring surface-sensitive chemical changes associated with the nanoparticles, especially during the initial cycles of the OER.
KW - Fe-Ni oxide
KW - Nanocatalysts
KW - ToF-SIMS
KW - Electrochemistry
KW - PCA (principal component analysis)
KW - OER
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-652667
DO - https://doi.org/10.1021/acs.analchem.5c03894
SN - 0003-2700
SP - 1
EP - 8
PB - American Chemical Society (ACS)
AN - OPUS4-65266
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Rossi, Andrea
A1 - Corrao, Elena
A1 - Alladio, Eugenio
A1 - Drobne, Damjana
A1 - Hodoroaba, Vasile-Dan
A1 - Jurkschat, Kerstin
A1 - Kononenko, Veno
A1 - Madbouly, Loay Akmal
A1 - Mrkwitschka, Paul
A1 - Yasamin, Nakhli
A1 - Novak, Sara
A1 - Radnik, Jörg
A1 - Saje, Špela
A1 - Santalucia, Rosangela
A1 - Sordello, Fabrizio
A1 - Pellegrino, Francesco
T1 - Multivariate optimization and characterization of graphene oxide via design of experiments and chemometric analysis
N2 - Controlling the structure and properties of graphene oxide (GO) remains a challenge due to the poor reproducibility of conventional synthetic protocols and limited understanding of parameter-property relationships. In this study, we present an integrated analytical framework that combines Design of Experiments (DoE) with chemometric modelling to systematically assess the effects of eight synthesis variables on GO’s physicochemical and functional features. A Plackett–Burman experimental design enabled efficient screening of synthesis conditions, while comprehensive characterization (spanning UV–Vis spectroscopy, XPS, SEM–EDX, TEM–EDX, and XRD) was coupled with multivariate tools (Principal Component Analysis and Multiple Linear Regression) to identify statistically significant correlations between synthetic inputs and material responses. Notably, we demonstrate that UV–Vis spectra can serve as a robust proxy for oxidation state, offering a rapid and accessible alternative to surface-sensitive methods. The approach yields a predictive analytical toolkit for guiding GO synthesis and highlights a generalizable strategy for the rational design of flat nanomaterials. This work supports reproducible, resource-efficient material development aligned with Safe and Sustainable by Design (SSbD) principles.
KW - Graphene oxide
KW - 2D-materials
KW - Design of Experiment
KW - Synthesis
KW - Chemometric analysis
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-652576
DO - https://doi.org/10.1016/j.flatc.2025.100988
SN - 2452-2627
VL - 55
SP - 1
EP - 9
PB - Elsevier B.V.
AN - OPUS4-65257
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Madbouly, Loay Akmal
A1 - Sturm, Heinz
A1 - Doolin, Alexander
A1 - Hodoroaba, Vasile-Dan
A1 - Radnik, Jörg
T1 - Chemical Analysis of Commercial Functionalized Graphene Nanoplatelets along the Production Process with Raman Spectroscopy and X-ray Photoelectron Spectroscopy
N2 - Commercial applications increasingly rely on functionalized graphene nanoplatelets (GNPs) supplied as powders, aqueous suspensions, and printable inks, yet their process−structure−property relationships across the production chain remain to be fully mapped. Here we apply a correlative Raman spectroscopy (Raman) and X-ray photoelectron spectroscopy (XPS) workflow to nine independent industrial graphene batches spanning three surface chemistries, raw (R), fluorinated (F), and nitrogen-functionalized (N), in all three physical forms which are powders, suspensions, and inks.
Raman mapping (with a 532 nm excitation laser) showed that I2D/IG is highest for N samples and lowest for R-ink. A 2D-vs-G correlation places all samples on a trajectory parallel to the pure-doping vector, which can correlate to holes in the graphene lattice. The mean point-defect spacing is LD = 8.4−10.0 nm. High-resolution XPS resolves the accompanying chemical changes: F-powder exhibits distinct C−F (289 eV), C−F2 (292 eV), and C−F3 (293 eV) components and loses roughly half its F content upon dispersion in deionized water or ink formulation; inks of all chemistries show a pronounced O−C=O peak near 289−290 eV originated from the ink compounds. N-functionalized samples showed a prominent C−N (285.5 eV) only for the ink formulated N-functionalized sample. This study establishes a process-aware blueprint linking the functionalization route and formulation step to lattice disorder and surface chemistry, offering transferable quality-control metrics for graphene supply chains in industrial products/applications such as coatings, storage devices, and printed electronics.
KW - Functionalized graphene
KW - Raman Spectroscopy
KW - XPS
KW - Chemical analysis
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-652548
DO - https://doi.org/10.1021/acs.jpcc.5c06820
SN - 1932-7447
VL - 129
IS - 50
SP - 22033
EP - 22040
PB - American Chemical Society (ACS)
AN - OPUS4-65254
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Amiri, Hesam
A1 - Nikookhesal, Aidin
A1 - Murugan, Divagar
A1 - Scholz, Stefan
A1 - Frentzen, Michael
A1 - Cao, Yuan
A1 - Nickl, Philip
A1 - Radnik, Jörg
A1 - Stockmann, Jörg M.
A1 - Vu, Xuan-Thang
A1 - Narayanan, Madaboosi S.
A1 - Knoch, Joachim
A1 - Ingebrandt, Sven
A1 - Adeli, Mohsen
A1 - Pachauri, Vivek
T1 - High precision correlative analysis of dielectric behavior evolution and anisotropy in graphene oxide thin film as a function of thermal annealing parameters
N2 - Graphene oxide (GO) and reduced graphene oxide (rGO) attract keen interest from different science and technology sectors owing to their tunable material characteristics dependent on C/O ratio. Thermal annealing in different gaseous environments serves as an effective approach to manipulate the C/O ratio in graphitic lattice, making it suitable for various electronic, optical and composites applications. Despite regular use of thermal annealing, systematic studies on dielectric properties evolution in GO against different annealing parameters remain elusive. This work reports on a reliable approach that adopts a joint Raman Spectroscopy, Mueller Matrix Spectroscopic Ellipsometry (MMSE) and high-precision electrical impedance spectroscopy (HP-EIS) framework for studying the evolution of dielectric behavior and anisotropies in GO. The experimental platform involved lithography-defined GO patterns connected to metal microelectrodes and glass passivation for protection from gaseous environments during annealing and measurements using Raman, MMSE and HP-EIS. The presented study delineates the effects of annealing parameters such as temperature, heating rate, and gaseous environment on GO permittivity. Novel findings include the discovery of a direct relationship between heating rate and dielectric properties, as well as determination of vertical limitation of MMSE for permittivity distribution characterization in GO, for the first time, to be around 8 nm.
KW - Thermal annealing
KW - Reduced graphene oxide
KW - Thin films
KW - 2D materials
KW - Spectroscopic ellipsometry
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-652428
DO - https://doi.org/10.1016/j.nwnano.2025.100130
SN - 2666-9781
VL - 11
SP - 1
EP - 10
PB - Elsevier Ltd.
AN - OPUS4-65242
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Durlo Tambara, Luís Urbano
A1 - Nikoonasab, Ali
A1 - Radtke, Martin
A1 - de Oliveira Guilherme Buzanich, Ana
A1 - Gluth, Gregor
T1 - Determination of the oxidation depths of ground granulated blast furnace slag-containing cement pastes using Mn K-edge X-ray absorption near-edge structure spectroscopy
N2 - The redox potential of the pore solution of hardened cements containing ground granulated blast furnace slag (GGBFS) affects reinforcement corrosion and immobilization of radioactive waste. Here, Mn K-edge X-ray absorption near-edge structure (XANES) spectroscopy was applied to determine the depth profile of the oxidation state of manganese in hardened GGBFS-containing cement pastes. Manganese was oxidized in the outer regions of some of the pastes, but the depth to which this occurred was not identical with the ‘blue-green/white color change front’, usually interpreted as indicating oxidation of sulfur species. For CEM III/B, the color change of the material was gradual and thus unsuitable for a precise determination of the oxidation depth, while for the alkali-activated slag, a distinct color change front was found, but full oxidation of manganese and sulfur had not occurred in the brighter region. Mn K-edge XANES spectroscopy is thus a more reliable method than the determination of the visual color change front to follow the ingress of the oxidation front.
KW - Manganese
KW - Oxidation
KW - Sulfide
KW - Alkali-activated materials
KW - Redox conditions
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-651469
DO - https://doi.org/10.1111/jace.70445
SN - 0002-7820
SN - 1551-2916
VL - 109
IS - 1
SP - 1
EP - 11
PB - Wiley
CY - Oxford
AN - OPUS4-65146
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Schmalz, Alina
A1 - Eby, Charles Gaston
A1 - Moss, Caitlin
A1 - Bhattacharya, Biswajit
A1 - Emmerling, Franziska
T1 - Thermally Robust 1D Cu(I) Phosphonate Coordination Polymer Exhibiting Enhanced Proton Conductivity via Humidity‐Driven Pathways
N2 - The development of thermally stable solid-state proton conductors (SSPCs) is crucial for advancing energy-conversion devices such as proton-exchange membrane fuel cells (PEMFCs). In this work, we report the solvothermal synthesis and characterization of a novel, 1D Cu(I) coordination polymer, {Cu(ADP)0.5(BPY)}n (BAM-5), based on anthracenediylphosphonate (H2ADP) and 4,40 -bipyridine (BPY). Single-crystal X-ray diffraction revealed that BAM-5 crystallizes in the triclinic space group P1 and shows a 1D ladder structure connected by the H2ADP and organic BPY linkers, which is assembled into a 2D layer via O−H···O hydrogen bonding interactions between uncoordinated oxygen and the O−H of the phosphonate group. Thermogravimetric and dynamic water sorption analysis demonstrated exceptional thermal robustness of BAM-5 until 230°C and notable water affinity. Proton conductivity measurements found increasing proton conductive properties with increasing temperature and relative humidity.The latter is correlated with the material’s water uptake since the structure itself does not contain any permanent lattice water molecules. A maximum proton conductivity of 6.6 × 10−6 S cm−1 was found at 80°C and 98% RH. To the best of our knowledge, no dense, nonporous 1D coordination polymer without lattice or coordinated solvent molecules has shown comparable proton con� ductivity. The high activation energy suggests a combination of both, a Grotthuss-type proton hopping through the hydrogen� bonded framework, and a vehicular process, in which protons are carried along with absorbed water molecules.
KW - Coordination polymers
KW - Phosphonate ligand
KW - Proton conduction
KW - X-ray diffraction
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-651382
DO - https://doi.org/10.1002/zaac.202500187
SN - 0044-2313
SP - 1
EP - 8
PB - Wiley VHC-Verlag
AN - OPUS4-65138
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Schusterbauer, Robert
A1 - Schünemann, Pia
A1 - Nickl, Philip
A1 - Er, Jasmin
A1 - Kämmer, Victoria
A1 - Junge, Florian
A1 - Fazzani, Salim
A1 - Mrkwitschka, Paul
A1 - Meermann, Björn
A1 - Haag, Rainer
A1 - Donskyi, Ievgen
T1 - Bifunctional Reduced Graphene Oxide Derivatives for PFOA Adsorption
N2 - Innovative materials are crucial for removing persistent pollutants per‐ and polyfluorinated alkyl substances (PFAS) from water. Here, a novel bifunctional reduced graphene oxide (TRGO) adsorbent is developed and characterized by advanced surface sensitive methods. Compared to pristine TRGO, the functionalized TRGO shows markedly improved PFAS removal efficiency and demonstrates strong potential for water purification applications.
KW - Adsorber
KW - PFAS
KW - HR-CS-GFMAS
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-651238
DO - https://doi.org/10.1002/ceur.202500240
SN - 2751-4765
SP - 1
EP - 7
PB - Wiley VHC-Verlag
AN - OPUS4-65123
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Kittner, Maria
A1 - Bauer, Vanessa
A1 - Altmann, Korinna
A1 - Kraft, Oliver
A1 - Nordmann, Thomas
A1 - Kalbe, Ute
T1 - Mikroplastik-Austrage aus Kunststoffrasenplatzen ins Grundwasser
N2 - Sportplätze aus Kunststoffrasen haben sich im Breitensport etabliert, weshalb ihre Anzahl jährlich zunimmt. Dabei werden Umwelt- und Gesundheitsrisiken, insbesondere durch Mikroplastik-Austräge, kontrovers diskutiert. Um die ungenügende Datenlage zur Menge des Austrages an Mikroplastik zu verbessern, haben sich zwei individuelle Studien mit dieser Forschungsfrage mit Fokus auf den Boden-Grundwasser-Pfad befasst, deren Ergebnisse hier erstmalig gemeinsam vorgestellt werden. Die erste Studie simulierte unter Laborbedingungen Mikroplastik-Emissionen von drei Kunststoffrasen-Szenarien in unterschiedlichen Alterungszuständen und analysierte thermoanalytisch. Die zweite Studie untersuchte Grundwasser-Proben von zwei Realsportplätzen, die 1 m unter dem Grundwasserspiegel entnommen und spektroskopisch untersucht wurden. Dies ermöglicht erstmalig einen Vergleich von Mikroplastik-Austrägen über das Sickerwasser in verschiedenen Bodentiefen. Die Labor-Ergebnisse ergaben je nach Alterungszustand des Kunststoffrasenplatzes Mikroplastik-Emissionen zwischen < 0,1 μg/L und 26,8 μg/L in 30 cm Bodentiefe. Wohingegen in den Grundwasser-Proben der Realsportplätze ab 4 m Bodentiefe keine Kunststoffrasen-Partikel detektiert wurden. Dies deutet darauf hin, dass vermehrt Mikroplastik durch Alterung aus Kunststoffrasen entsteht und im Sickerwasser ausgetragen wird, aber der Boden Mikroplastik- Partikel ≥ 5 μm durch Filtrationseffekte zurückhält, sodass diese im Grundwasser nicht nachweisbar waren.
KW - Kunststoffrasen, Alterung, Mikroplastik, Elution, Schadstoffe
PY - 2025
DO - https://doi.org/10.37307/j.1868-7741.2025.04.05
SN - 1868-7741
VL - 30
IS - 4
SP - 156
EP - 161
PB - Erich Schmidt Verlag GmbH & Co. KG
AN - OPUS4-65098
LA - deu
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Hachet, G.
A1 - Wei, S.
A1 - Tehranchi, Ali
A1 - Dong, X.
A1 - Lestang, J.
A1 - Zhang, A.
A1 - Sun, B.
A1 - Zaefferer, S.
A1 - Gault, B.
A1 - Ponge, D.
A1 - Raabe, D.
ED - Tehranchi, Ali
T1 - Protection of metal interfaces against hydrogen-assisted cracking
N2 - Enabling a hydrogen economy requires the development of materials resistant to hydrogen embrittlement (HE). More than 100 years of research have led to several mechanisms and models describing how hydrogen interacts with lattice defects and leads to mechanical property degradation. However, solutions to protect materials from hydrogen are still scarce. Here, we investigate the role of interstitial solutes in protecting critical crystalline defects sensitive to hydrogen. Ab initio calculations show that boron and carbon in solid solutions at grain boundaries can efficiently prevent hydrogen segregation. We then realized this interface protection concept on martensitic steel, a material strongly prone to HE, by doping the most sensitive interfaces with different concentrations of boron and carbon. These segregations, in addition to stress relaxations, critically reduce the hydrogen ingress by half, leading to an unprecedented resistance against HE. This tailored interstitial segregation strategy can be extended to other metallic materials susceptible to hydrogen-induced interfacial failure.
KW - Hydrogen embrittlement
KW - interstitial
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-650881
DO - https://doi.org/10.1038/s41467-025-67310-6
SN - 2041-1723
VL - 16
SP - 1
EP - 11
PB - Springer Science and Business Media LLC
AN - OPUS4-65088
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - del Rocío Silva-Calpa, Leydi
A1 - de Souza Bernardes, Andrelaine
A1 - de Avillez, Roberto Ribeiro
A1 - Smales, Glen J.
A1 - Camarena, Mariella Alzamora
A1 - Ramos Moreira, Carla
A1 - Zaitsev, Volodymyr
A1 - Archanjo, Braulio Soares
A1 - Letichevsky, Sonia
T1 - From support to shell: An innovative design of air-stable nano zero-valent iron–nickel catalysts via structural self-assembly
N2 - This work presents the design of air-stable core–shell zero-valent iron–nickel nanofilaments supported on silica and zeolite, developed to overcome the oxidation limitations of nano zero-valent iron in environmental catalysis. The nanofilaments feature ∼ 100 nm iron–nickel cores surrounded by ultrafine iron-rich threads embedded with aluminates and silicates, originating from partial support dissolution during synthesis. By varying the iron reduction time, three catalysts were prepared: one on silica reduced for 30 min, and two on zeolite reduced for 30 and 15 min. They were thoroughly characterized using nitrogen physisorption, X-ray diffraction, electron microscopy with elemental analysis, Mössbauer spectroscopy, and small-angle X-ray scattering. The zeolite-supported catalyst reduced for 15 min showed the highest activity for hexavalent chromium reduction (rate constant 8.054 min−1), attributed to a higher fraction of reactive iron–nickel phases formed under shorter reduction. Its tailored core–shell structure improves air stability and surface reactivity, highlighting its potential as a next-generation zero-valent iron nanocatalyst for aqueous remediation
KW - nanofilaments
KW - Core–shell nanostructures
KW - Air-stable nanomaterials
KW - Structure-controlled FeNi nanoparticles
KW - Hexavalent chromium reduction
KW - X-ray scattering
KW - MOUSE
PY - 2025
DO - https://doi.org/10.1016/j.mtcomm.2025.114142
SN - 2352-4928
VL - 49
SP - 1
EP - 15677
PB - Elsevier Ltd.
AN - OPUS4-65087
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Berry, Charlotte A.
A1 - Reinart, Katre
A1 - Smales, Glen J.
A1 - Wilkinson, Holly N.
A1 - Hardman, Matthew J.
A1 - Marchesini, Sofia
A1 - Lee, William
A1 - Nery, Eveliny Tomás
A1 - Moghaddam, Zarrin
A1 - Hoxha, Agron
A1 - Felipe-Sotelo, Mónica
A1 - Gutierrez-Merino, Jorge
A1 - Carta, Daniela
T1 - Hierarchically porous copper and gallium loaded sol–gel phosphate glasses for enhancement of wound closure
N2 - In this work, we have developed hierarchically porous phosphate-based glasses (PPGs) as novel materials capable of promoting wound closure and simultaneously delivering antibacterial effects at the glass-biological tissue interface. PPGs are characterised by extended porosity, which enhances the controlled release of therapeutic ions, whilst facilitating cell infiltration and tissue growth. Two series of PPGs in the systems P2O5–CaO–Na2O–CuO and P2O5–CaO–Na2O–Ga2O3 with (CuO and Ga2O3 0, 1, 5 and 10 mol%) were manufactured using a supramolecular sol–gel synthesis strategy. Significant wound healing promotion (up to 97%) was demonstrated using a human ex vivo wound model. A statistically significant reduction of the bacterial strains Staphylococcus aureus and Escherichia coli was observed in both series of PPGs, particularly those containing copper. All PPGs exhibited good cytocompatibility on keratinocytes (HaCaTs), and analysis of PPG dissolution products over a 7-day period demonstrated controlled release of phosphate anions and Ca, Na, Cu, and Ga cations. These findings indicate that Cu- and Ga-loaded PPGs are promising materials for applications in soft tissue regeneration given their antibacterial capabilities, in vitro biocompatibility with keratinocytes and ex vivo wound healing properties at the biomaterial-human tissue interface.
KW - Porous glass
KW - Phosphates
KW - Wound healing materials
KW - Antibacterial
KW - X-ray scattering
KW - MOUSE
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-650867
DO - https://doi.org/10.1039/d5tb01945a
SN - 2050-750X
VL - 13
IS - 48
SP - 15662
EP - 15677
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-65086
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Ankli, P. P.
A1 - Abdelwahab, A. A.
A1 - Logachov, A.
A1 - Bugiel, R.
A1 - Drobne, D.
A1 - Novak, S.
A1 - Kranjc, E.
A1 - Saje, S.
A1 - Pellegrino, F.
A1 - Alladio, E.
A1 - Sordello, F.
A1 - Corrao, E.
A1 - Hodoroaba, Vasile-Dan
A1 - Radnik, Jörg
A1 - Mrkwitschka, Paul
A1 - Madbouly, Loay Akmaal
A1 - Akdemir, Yücel
A1 - Gulumian, M.
A1 - Wepener, V.
A1 - Andraos, C.
A1 - Boodhia, K.
A1 - Jones, E.
A1 - Doolin, A.
A1 - Leuchtenberg, K.
A1 - Valsami Jones, E.
A1 - Rocca, C.
A1 - Ibrahim, B.
A1 - Singh, D.
A1 - Chakraborty, S.
A1 - Jurkschat, K.
A1 - Johnston, C.
A1 - Van Der Zande, M.
A1 - Fernandez, D.
A1 - Queipo, P.
A1 - Clifford, C.
A1 - Hardy, B.
T1 - Knowledge Infrastructure supporting image-based characterisation of 2D graphene materials
N2 - As part of the European Horizon ACCORDs project, advanced methods are being developed for the image-based characterisation of 2D nanomaterials. Given the complexity of this task, robust nd wellorganised data management is critical to ensuring high-quality outcomes. To support this, we have established a knowledge infrastructure that serves as the central repository for protocols, images and experimental data which are stored in a standardised, harmonised manner and in accordance with the FAIR principles – Findable, Accessible, Interoperable and Reusable and open science. This machine-readable framework enables the systematic and computationally automated correlation of image features with experimental descriptors, facilitating accurate material characterisation and transparent reporting which is all integrated in the ACCORDs KI.
KW - Graphene-related 2D materials (GR2M)
KW - 2D materials
KW - Knowledge infrastructure
KW - Characterisation
PY - 2025
DO - https://doi.org/10.1016/j.toxlet.2025.07.660
SN - 0378-4274
VL - 411
SP - S281
EP - S282
PB - Elsevier B.V.
AN - OPUS4-65061
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Tavernaro, Isabella
A1 - Rajotte, Isabelle
A1 - Thibeault, Marie-Pier
A1 - Sander, Philipp C.
A1 - Kodra, Oltion
A1 - Lopinski, Gregory
A1 - Radnik, Jörg
A1 - Johnston, Linda J.
A1 - Brinkmann, Andreas
A1 - Resch-Genger, Ute
T1 - Quantifying surface groups on aminated silica nanoparticles of different size, surface chemistry, and porosity with solution NMR, XPS, optical assays, and potentiometric titration
N2 - We assessed the quantification of surface amino functional groups (FGs) for a large set of commercial and custom-made aminated silica nanoparticles (SiO2 NPs) with sizes of 20–100 nm, prepared with different sol–gel routes, different amounts of surface amino FGs, and different porosity with four methods providing different, yet connected measurands in a bilateral study of two laboratories, BAM and NRC, with the overall aim to develop standardizable measurements for surface FG quantification. Special emphasis was dedicated to traceable quantitative magnetic resonance spectroscopy (qNMR) performed with dissolved SiO2 NPs. For the cost efficient and automatable screening of the amount of surface amino FGs done in a first step of this study, the optical fluorescamine assay and a potentiometric titration method were utilized by one partner, i.e., BAM, yielding the amount of primary amino FGs accessible for the reaction with a dye precursor and the total amount of (de)protonatable FGs. These measurements, which give estimates of the minimum and maximum number of surface amino FGs, laid the basis for quantifying the amount of amino silane molecules with chemo-selective qNMR with stepwise fine-tuned workflows, involving centrifugation, drying, weighting, dissolution, measurement, and data evaluation steps jointly performed by BAM and NRC. Data comparability and relative standard deviations (RSDs) obtained by both labs were used as quality measures for method optimization and as prerequisites to identify method-inherent limitations to be later considered for standardized measurement protocols. Additionally, the nitrogen (N) to silicon (Si) ratio in the near-surface region of the SiO2 NPs was determined by both labs using X-ray photoelectron spectroscopy (XPS), a well established surface sensitive analytical method increasingly utilized for microparticles and nano-objects which is currently also in the focus of international standardization activities. Overall, our results underline the importance of multi-method characterization studies for quantifying FGs on NMs involving at least two expert laboratories for effectively identifying sources of uncertainty, validating analytical methods, and deriving NM structure–property relationships.
KW - Advanced Materials
KW - Amino Groups
KW - Calibration
KW - Characterization
KW - Functional groups
KW - Method Comparison
KW - Nano Particle
KW - Validation
KW - XPS
KW - Optical Assay
KW - Quantification
KW - Surface Analysis
KW - Reference Materials
KW - Synthesis
KW - Fluorescence
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-649992
DO - https://doi.org/10.1039/d5na00794a
VL - 7
IS - 21
SP - 6888
EP - 6900
PB - Royal Society of Chemistry
AN - OPUS4-64999
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Tehranchi, Ali
A1 - Hickel, Tilmann
A1 - Neugebauer, J.
T1 - Hydrogen enhanced dislocation cross-slip in polycrystalline nickel
N2 - Hydrogen embrittlement (HE), degradation of the mechanical properties of metals due to the presence of hydrogen, is a persistent problem that has been attracting the attention of the material science community for about fifteen decades. Extensive experimental observations indicate the presence of nanovoids and the increase of free volume at the grain boundaries in hydrogen contaminated metals. This rate-dependent phenomenon motivates theoretical investigations of the underlying mechanisms. Here, a hydrogen enhanced cross-slip (HECS) mechanism in the close vicinity of the grain boundaries is demonstrated by direct molecular dynamics simulations and theoretical calculations. To this end, the interaction of screw dislocations with a variety of symmetric tilt grain boundaries in H-charged and H-free bicrystalline nickel is examined. The presence of segregated H atoms at the grain boundaries induces a stress field in their vicinity, and thus,- the barrier for cross-slip of screw dislocations considerably decreases. The enhanced cross-slip of dislocations facilitates the formation of jogs on bowedout dislocations. These jogs can form vacancies during the glide process. This mechanism of defect production shows nanoscale evidence of enhanced vacancy formation and subsequent increase in the free volume along the grain boundaries in the presence of H.
KW - Hydrogen embrittlement
KW - Dislocation
KW - Grain boundary
KW - Void formation
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-649858
DO - https://doi.org/10.1103/7l8f-3fbm
SN - 2475-9953
VL - 9
IS - 12
SP - 1
EP - 16
PB - American Physical Society (APS)
AN - OPUS4-64985
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Parthasarathy, Thiyagaraj
A1 - Bhowmik, Aritra
A1 - Bhattacharya, Biswajit
A1 - Mishra, Manish Kumar
A1 - Ghosh, Soumyajit
T1 - Reversible twisting-induced crystalline–polycrystalline transformation in cyanoacrylate crystals
N2 - Centimeter-long single crystals of cyanoacrylate derivatives exhibit 1D elasticity, 2D plasticity and can be manually twisted and untwisted without any visible fractures, demonstrating exceptional mechanical flexibility and structural resilience.
KW - Weak intermolecular interactions
KW - Crystals
KW - Mechanical flexiblity
KW - Micro-focus Raman spectroscopy
KW - Single-crystal X-ray diffraction
PY - 2025
DO - https://doi.org/10.1039/D5CC05852J
SN - 1359-7345
SP - 1
EP - 4
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-64962
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Heinekamp, Christian
A1 - Palmer, Tahlia M.
A1 - Al‐Sabbagh, Dominik
A1 - May, Anastasia
A1 - Prinz, Carsten
A1 - Michalik, Stefan
A1 - Michalchuk, Adam A. L.
A1 - Emmerling, Franziska
T1 - Pre‐Activation as a Route for Tuning the Kinetics of Mechanochemical Transformations
N2 - Learning to control reaction kinetics is essential for translating any chemical technology into real‐world application. Based on time‐resolved in situ powder X‐ray diffraction data, we demonstrate the opportunity to tune mechanochemical reaction rates through the pre‐activation of the starting reagents. For three model co‐crystal systems, the pre‐activation of the most stable reagent yields up to a ca 10‐fold increase in the reaction rate, whilst negligible kinetic enhancement is seen when the less stable reagent is pre‐activated. Moreover, we demonstrate how the polymorphic outcome of mechano‐co‐crystallization is also sensitive to pre‐activation of the starting material. Our results suggest that reproducibility of mechanochemical processes requires detailed understanding over the origin and history of reagent powders, whilst providing a new conceptual framework to design and control mechanochemical reactions.
KW - Mechanochemistry
KW - In situ synthesis
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-649409
DO - https://doi.org/10.1002/anie.202516632
SN - 1433-7851
SP - 1
EP - 7
PB - Wiley VHC-Verlag
AN - OPUS4-64940
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Eiby, Simon H. J.
A1 - Tobler, Dominique J.
A1 - Voigt, Laura
A1 - van Genuchten, Case M.
A1 - Bruns, Stefan
A1 - Jensen, Kirsten M. Ø.
A1 - Stawski, Tomasz M.
A1 - Wirth, Richard
A1 - Benning, Liane G.
A1 - Stipp, S. L. S.
A1 - Dideriksen, Knud
T1 - Topotactic Redox-Catalyzed Transformation of Iron Oxides
N2 - Fe oxides frequently exist in systems containing both Fe(II) and Fe(III), where their reactivity is enhanced and where interfacial electron transfer from Fe(II) adsorbed to the solids causes the transformation of metastable Fe oxides. Here, we contribute to the understanding of such a transformation using green rust sulfate (GR) synthesized in the presence or absence of Si or Al as the starting material. X-ray diffraction (XRD) and pair distribution function (PDF) analyses showed that (i) rapid oxidation by Cr(VI) caused transformation to Fe oxyhydroxide with short-range ordering, with a pattern identical to that reported for the oxidation of isolated GR hydroxide sheets (i.e., a trilayer of Fe with both edge- and corner-sharing polyhedra) and (ii) goethite formed at the expense of the short-range-ordered Fe oxyhydroxide when residual Fe(II) was present, particularly when Si was absent. This is consistent with the Fe(II)-catalyzed transformation of the short-range-ordered Fe oxyhydroxide. High-resolution transmission electron microscopy (TEM) showed that the two oxidation products coexisted within individual particles and that particle shape and the crystallographic orientation of both products were inherited from the original GR crystals, i.e., they had formed through topotactic transformation. We interpret that the structural reorganization to goethite occurred either in response to distortions caused by polaron movement or as a result of electron transfer reactions occurring at internal surfaces. Once nucleated, goethite growth can be sustained by dissolution–reprecipitation.
KW - Iron oxide
KW - Electron microscopy
KW - Pair distribution funvtion
KW - Total scattering
PY - 2025
DO - https://doi.org/10.1021/acsearthspacechem.5c00220
SN - 2472-3452
SP - 1
EP - 12
PB - American Chemical Society (ACS)
AN - OPUS4-64924
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Rösler, Alexander
A1 - Weidner, Steffen
A1 - Klamroth, Tillmann
A1 - Müller, Axel HE
A1 - Schlaad, Helmut
T1 - Kinetics of anionic polymerization of β‐myrcene in hydrocarbon solvents
N2 - AbstractThe kinetics of anionic polymerization of β‐myrcene initiated by sec‐butyllithium were examined in saturated and unsaturated hydrocarbon solvents, i.e. cyclohexane, cyclohexene, 4‐vinylcyclohexene and dl‐limonene. Polymerizations usually proceeded in a living manner, i.e. in the absence of termination and chain transfer reactions, in all solvents, to produce well‐defined polymyrcenes with high content (85%) of cis‐1,4 units. However, polymyrcenyllithium chains exhibited limited long‐term stability in 4‐vinylcyclohexene solution, most probably due to chain transfer to solvent. Reaction orders with respect to the concentration of active chains were found to be one‐quarter in cyclohexane increasing to one‐half in unsaturated solvents, indicating that the polymyrcenyllithium chains are present as tetrameric or dimeric associates, respectively. Apparent activation energies were found to be 81 kJ mol−1 in cyclohexane and 77 kJ mol−1 in dl‐limonene solution, which are close to the values obtained by quantum chemical calculations. © 2025 The Author(s). Polymer International published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
KW - Myrcene
KW - Anionic polymerization
KW - MALDI TOF MS
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-649039
DO - https://doi.org/10.1002/pi.6772
SN - 0959-8103
SP - 1
EP - 8
PB - Wiley
AN - OPUS4-64903
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Bui, Minh
A1 - Heinekamp, Christian
A1 - Fuhry, Emil
A1 - Weidner, Steffen
A1 - Radnik, Jörg
A1 - Ahrens, Mike
A1 - Scheurell, Kerstin
A1 - Balasubramanian, Kannan
A1 - Emmerling, Franziska
A1 - Braun, Thomas
T1 - Lewis-acid induced mechanochemical degradation of polyvinylidene fluoride: transformation into valuable products
N2 - Polyvinylidene fluoride (–[CH2CF2]n–, PVDF) waste poses significant environmental challenges due to its recalcitrant nature and widespread use. This study addresses the end-of-life management of PVDF by introducing a novel, sustainable mechanochemical approach for its valorisation. We investigated the degradation of PVDF into value-added materials using ball milling with anhydrous AlCl3 to achieve a quantitative mineralisation producing AlF3 and halide-functionalised graphite, along with gaseous products (HCl and CH4). Mechanistic key steps involve Lewis-acid catalysed C–F bond activation, dehydrofluorination and aromatisation. This approach provides an effective solution for PVDF waste management while offering a promising route for the production of high-value materials from polymer waste streams. Our findings contribute to sustainable practices in polymer recycling and resource recovery, respond to pressing environmental concerns associated with fluoropolymer disposal, and demonstrate the potential to convert polymer wastes into useful products.
KW - Mechanochemistry
KW - Polyvinylidenfluoride
KW - Degradation
KW - Ball mill
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-649015
DO - https://doi.org/10.1039/d5sc05783c
SN - 2041-6520
VL - 16
IS - 40
SP - 18903
EP - 18910
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-64901
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Risse, Kerstin
A1 - Nikiforidis, Constantinos V.
A1 - Morris, Imogen
A1 - Thünemann, Andreas
A1 - Drusch, Stephan
T1 - Regulating the heat stability of protein-phospholipid stabilised oil-water emulsions by changing the phospholipid headgroup or fatty acyl chain
N2 - Stabilising oil–water emulsions remains a central challenge across food, pharmaceutical and cosmetic applications. β-lactoglobulin (β-LG) and phospholipids (PLs) can act synergistically at oil-water interfaces: PLs adsorb rapidly, while β-LG forms a viscoelastic protein network that enhances long-term stability. However, competitive adsorption between proteins and PLs can disrupt interfacial structure. In addition, for commercial production, emulsions are often exposed to heat treatment during or after manufacture, for instance due to food safety requirements. Yet, the combined effects of PL structure and heat treatment on interfacial organisation and emulsion stability remain poorly understood.
Here we show that PL saturation and processing temperature jointly determine interfacial organisation, protein-PL interactions and emulsion stability. Using β-LG-PL emulsions, we combined ζ-potential measurements, small-angle X-ray scattering (SAXS), micro-differential scanning calorimetry (μDSC), X-ray diffraction and confocal laser scanning microscopy (CLSM) to link interfacial composition with functional stability.
Below the β-LG denaturation temperature (≤75 °C), saturated PLs promoted partial unfolding of β-LG at the interface without displacement, producing mixed protein-PL networks with enhanced viscoelasticity and stability. Unsaturated PLs displaced β-LG, yielding less elastic interfaces and promoting protein aggregation in the bulk. At ≥75 °C, increased hydrophobicity intensified protein-protein interactions irrespective of PL type.
Our findings reveal that saturated PLs shift the β-LG denaturation temperature upward by restricting molecular mobility, without preventing quaternary-level protein-protein interactions. Thermal denaturation, regardless of PL type, promoted interfacial multilayer formation at 90 °C. These results provide a mechanistic framework for tailoring emulsion stability via lipid saturation and processing temperature.
KW - Small-angle X-ray scattering
KW - SAXS
KW - Nanostructure
KW - Reference Method
KW - Colloid
KW - Nanoparticle
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-648956
DO - https://doi.org/10.1016/j.jcis.2025.139530
SN - 0021-9797
VL - 705
SP - 1
EP - 25
PB - Elsevier Inc.
AN - OPUS4-64895
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Hoque, Maroof Arshadul
A1 - Sommerfeld, Thomas
A1 - Lisec, Jan
A1 - Das, Prasenjit
A1 - Prinz, Carsten
A1 - Heinekamp, Christian
A1 - Stolar, Tomislav
A1 - Etter, Martin
A1 - Rosenberger, David
A1 - George, Janine
A1 - Bhattacharya, Biswajit
A1 - Emmerling, Franziska
T1 - Mechanochemically Synthesized Covalent Organic Framework Effectively Captures PFAS Contaminants
N2 - Per‐ and polyfluoroalkyl substances (PFAS) are persistent environmental contaminants that pose significant health risks, prompting urgent efforts to develop effective removal methods and adsorbers. Covalent organic frameworks (COFs) are metal‐free adsorbers with high stability and tunable porosity. A highly crystalline COF is synthesised mechanochemically using 1,3,5‐tris(4‐aminophenyl)benzene (TAPB) and 1,3,5‐triformylbenzene (TFB). The formation dynamics are monitored in real time with time‐resolved in situ synchrotron X‐ray diffraction. The TAPB‐TFB COF demonstrates good efficiency in eliminating PFAS from water. Perfluorooctanoic acid (PFOA) and perfluorooctanesulfonic acid (PFOS) are effectively extracted, and most of the adsorption occurred within the first 10 min. Additionally, X‐ray photoelectron spectroscopy, Fourier transform infrared spectroscopy, and DFT calculations are employed to elucidate the molecular interactions between PFAS and the COF framework. The rapid and efficient removal of PFAS makes TAPB‐TFB COF a promising material for water treatment applications.
KW - COFs
KW - Ball-milling
KW - PFAS
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-648712
DO - https://doi.org/10.1002/smll.202509275
SN - 1613-6810
VL - 21
IS - 44
SP - 1
EP - 8
PB - Wiley
CY - Weinheim
AN - OPUS4-64871
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Adamski, Paweł
A1 - Zgrzebnicki, Michał
A1 - Albrecht, Aleksander
A1 - Jurkowski, Artur
A1 - Wojciechowska, Agnieszka
A1 - Ekiert, Ewa
A1 - Sielicki, Krzysztof
A1 - Mijowska, Ewa
A1 - Smales, Glen J.
A1 - Maximenko, Alexey
A1 - Moszyński, Dariusz
T1 - Ammonia synthesis over γ-Al2O3 supported Co-Mo catalysts
N2 - Novel ammonia synthesis catalysts are sought due to energetic transformation and increasing environmental consciousness. Materials containing cobalt and molybdenum are showing state-of-art activities in ammonia synthesis. The application of γ-alumina support was proposed to enhance the properties of Co-Mo nanoparticles. The wet impregnation of the support was conducted under reduced pressure. The active catalysts were obtained by ammonolysis of precursors. The chemical and phase composition, as well as morphology, porosity, and surface composition of precursors and catalysts, were characterized. The Co-Mo nanoparticles phase composition as well as their size and dispersion were determined using X-ray absorption spectroscopy utilizing synchrotron radiation, electron microscopy, and X-ray scattering. The catalytic activity was tested in the ammonia synthesis process under atmospheric pressure. The activity and stability of the supported catalysts were compared with unsupported cobalt molybdenum nitride Co3Mo3N, revealing the superiority of the present approach.
KW - Ammonia synthesis
KW - Supported catalyst
KW - Cobalt molybdenum nitrides
KW - Scattering
KW - X-ray scattering
KW - Gamma-alumina
KW - Stability
PY - 2025
DO - https://doi.org/10.1016/j.mcat.2025.114907
SN - 2468-8231
VL - 575
SP - 1
EP - 9
PB - Elsevier B.V.
AN - OPUS4-64827
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Silbernagl, Dorothee
A1 - Kömmling, Anja
A1 - Zaghdoudi, Maha
A1 - Ghasem Zadeh Khorasani, Media
A1 - Jaunich, Matthias
T1 - Data-driven nanomechanical study of filled fluoroelastomer aged in air and hydrogen atmosphere
N2 - Fluoroelastomer (FKM) composites are typically used as sealing materials in challenging non-ambient environments. Depending on the environment, two main aging mechanisms, chemical aging, and physical aging, can be identified. Chemical aging, the degradation of the elastomer, is present for example in thermal-oxidative conditions and can be directly observed as it affects the bulk. Physical aging, relaxation and rearrangement of the elastomers segmental conformation is commonly observed at elevated temperatures and effects predominantly the elastomer interphase. As a highly localized nanoscopic effect it is usually observed indirectly by phenomological approaches and not systematically understood. In this study, as a typical example for chemical aging, filled FKM was aged in air (150°C, 100 days). Physical aging of FKM was realized by exposure to chemically inert H2 (150°C, 50 bar, 100 days), since temperature and gas-induced swelling is known to promote physical aging. The effects of both conditions are directly compared with the initial unaged material. We use atomic force microscopy (AFM) force spectroscopy as a method to resolve nanoscopic heterogeneous FKM. With this method the effect of aging on the spatially distinguishable material phases was directly observed. In thermal oxidative aged FKM the matrix shows a decrease in van der Waals interactions and stiffness, indicating dehydrofluorination and chain scission. In H2 aged FKM, the development of an immobilized amorphous interphase (IAP) was observed, indicating physical aging. By additionally evaluating a larger data set with supervised machine learning, these observations were validated for a larger, statistically representative sample area, allowing conclusions to be drawn about the macroscopic behaviour of the material.
KW - Fluoroelastomer
KW - Atomic force microscopy
KW - Data-driven
KW - Hydrogen
KW - Ageing mechanism
KW - Physical aging
KW - Polymer interphase
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-648154
DO - https://doi.org/10.1016/j.polymdegradstab.2025.111715
SN - 0141-3910
VL - 242
SP - 1
EP - 10
PB - Elsevier Ltd.
CY - Amsterdam
AN - OPUS4-64815
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Batatia, Ilyes
A1 - Benner, Philipp
A1 - Chiang, Yuan
A1 - Elena, Alin M.
A1 - Kovács, Dávid P.
A1 - Riebesell, Janosh
A1 - Advincula, Xavier R.
A1 - Asta, Mark
A1 - Avaylon, Matthew
A1 - Baldwin, William J.
A1 - Berger, Fabian
A1 - Bernstein, Noam
A1 - Bhowmik, Arghya
A1 - Bigi, Filippo
A1 - Blau, Samuel M.
A1 - Cărare, Vlad
A1 - Ceriotti, Michele
A1 - Chong, Sanggyu
A1 - Darby, James P.
A1 - De, Sandip
A1 - Della Pia, Flaviano
A1 - Deringer, Volker L.
A1 - Elijošius, Rokas
A1 - El-Machachi, Zakariya
A1 - Fako, Edvin
A1 - Falcioni, Fabio
A1 - Ferrari, Andrea C.
A1 - Gardner, John L. A.
A1 - Gawkowski, Mikołaj J.
A1 - Genreith-Schriever, Annalena
A1 - George, Janine
A1 - Goodall, Rhys E. A.
A1 - Grandel, Jonas
A1 - Grey, Clare P.
A1 - Grigorev, Petr
A1 - Han, Shuang
A1 - Handley, Will
A1 - Heenen, Hendrik H.
A1 - Hermansson, Kersti
A1 - Ho, Cheuk Hin
A1 - Hofmann, Stephan
A1 - Holm, Christian
A1 - Jaafar, Jad
A1 - Jakob, Konstantin S.
A1 - Jung, Hyunwook
A1 - Kapil, Venkat
A1 - Kaplan, Aaron D.
A1 - Karimitari, Nima
A1 - Naik, Aakash A.
A1 - Csányi, Gábor
T1 - A foundation model for atomistic materials chemistry
N2 - Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science. Over the last decade or so, machine-learned force fields have transformed atomistic modeling by enabling simulations of ab initio quality over unprecedented time and length scales. However, early machine-learning (ML) force fields have largely been limited by (i) the substantial computational and human effort required to develop and validate potentials for each particular system of interest and (ii) a general lack of transferability from one chemical system to the next. Here, we show that it is possible to create a general-purpose atomistic ML model, trained on a public dataset of moderate size, that is capable of running stable molecular dynamics for a wide range of molecules and materials. We demonstrate the power of the MACE-MP-0 model—and its qualitative and at times quantitative accuracy—on a diverse set of problems in the physical sciences, including properties of solids, liquids, gases, chemical reactions, interfaces, and even the dynamics of a small protein. The model can be applied out of the box as a starting or “foundation” model for any atomistic system of interest and, when desired, can be fine-tuned on just a handful of application-specific data points to reach ab initio accuracy. Establishing that a stable force-field model can cover almost all materials changes atomistic modeling in a fundamental way: experienced users obtain reliable results much faster, and beginners face a lower barrier to entry. Foundation models thus represent a step toward democratizing the revolution in atomic-scale modeling that has been brought about by ML force fields.
KW - Materials Design
KW - Thermal Conducitivity
KW - Nanoparticles
KW - Batteries
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-647829
DO - https://doi.org/10.1063/5.0297006
SN - 0021-9606
VL - 163
IS - 18
SP - 1
EP - 89
PB - AIP Publishing
AN - OPUS4-64782
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Mishra, Rajesh K.
A1 - Minussi, F.B.
A1 - Kumari, Priyanka
A1 - Shahi, Rohit R.
A1 - Yadav, R.P.
A1 - Emmerling, Franziska
A1 - Araújo, E.B.
T1 - Effect of sintering temperature on structural, microstructural, and dielectric properties of (Co0.2Fe0.2Ni0.2Al0.2Ti0.2)3O4 multi-cations high entropy oxides
N2 - The study reports the effect of sintering temperature on structural, microstructural, and dielectric properties of (Co0.2Fe0.2Ni0.2Al0.2Ti0.2)3O4 spinel high-entropy oxides (HEOs) synthesized through the solid-state mechanochemistry method. The sintering of the ceramic powders was accomplished at three different temperatures (1000 ◦C, 1100 ◦C, and 1250 ◦C), followed by air quenching. XRD analysis along with Le-Bail refinement confirms that 1100 ◦C and 1250 ◦C sintered oxides comprised of a single cubic spinel phase (Fd3m), while 1000 ◦C sintered oxide contains constituent oxides and a spinel phase. The phase formation of oxides sintered at 1100 ◦C and 1250 ◦C has also been confirmed by Raman spectroscopic analysis. Microstructural analysis revealed that the aggregated particle size increases with the rise in sintering temperature. With the change in sintering temperature, the dielectric behavior of the ceramic changed extensively. The 1100 ◦C sintered ceramic exhibits high frequency-dependent behavior, whereas the 1250 ◦C sintered ceramic yields low frequency-dependent behavior. The 1250 ◦C sintered HEO exhibits low-loss tangent (tan δ = 0.01) with higher dielectric permittivity (εʹ = 44) at high frequency (1 MHz) compared to the 1100 ◦C sintered ceramic and many other conventional dielectrics.
Fractal concept and impedance analysis have been employed to correlate the microstructure-dielectric property relation of (Co0.2Fe0.2Ni0.2Al0.2Ti0.2)3O4 spinel HEOs. The found Hurst exponent values for both different temperature-sintered HEOs are less than 0.5, indicating the anti-persistent behavior. This signifies that the height variations at neighboring pixels are negatively correlated. The present work is of fundamental importance in employing fractal analysis for the first time on spinel HEOs and correlating their properties. It also shows that processing conditions can effectively tailor the dielectric properties of the materials.
KW - Multi-cations high entropy oxide
KW - Mechanochemistry
KW - Spinel structure
KW - Fractal and impedance spectroscopic analysis
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-647584
DO - https://doi.org/10.1016/j.ceramint.2025.09.256
SN - 0272-8842
VL - 51
IS - 27
SP - 55341
EP - 55354
PB - Elsevier Ltd.
AN - OPUS4-64758
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Hallier, Dorothea C.
A1 - Radnik, Jörg
A1 - Dietrich, Paul M.
A1 - Seitz, Harald
A1 - Hahn, Marc Benjamin
T1 - Radiation damage to amino acids, peptides and DNA-binding proteins: the influence of water directly monitored by X-ray photoelectron spectroscopy
N2 - Ionizing radiation damage to biomolecules plays a crucial role in radiotherapy as a cancer treatment. Among these, DNA-binding proteins are of particular interest due to their pivotal roles in shielding DNA and facilitating its repair. Hence, in this study, we present first-ever recorded data of radiation damage to a protein monitored directly with near-ambient pressure (NAP) X-ray photoelectron spectroscopy (XPS) under a water atmosphere. This surface sensitive technique was used to in situ damage and probe gene-V protein (G5P, a model DNA-binding protein) under wet NAP conditions and dry vacuum (UHV) conditions to determine the effect of water on the radiation response. In addition, the X-ray radiation damage to selected pure amino acids and short homopeptides was determined to better understand the variety of damage mechanisms within the complex protein. In dry samples, drastic chemical changes were detected in all biomolecules dominated by fragmentation processes. Here, the breakage of peptide
bonds in the peptides and the protein are dominant. Surprisingly, hydration – despite introducing additional indirect damage pathways via water radiolysis – led to a reduction in overall radiation damage. This behaviour was attributed to hydration-dependent changes in reaction rates and respective deexcitation and damaging channels within the molecules and secondary species such as low-energy (LEE), (pre)-hydrated/(pre)-solvated electrons and radical species such as hydroxyl radicals.
KW - Radiation damage
KW - (Near-ambient pressure) X-ray photoelectron spectroscopy
KW - Ultra-high vacuum
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-647565
DO - https://doi.org/10.1039/d5cp01887k
VL - 27
IS - 48
SP - 1
EP - 22
PB - Royal Society of Chemistry
AN - OPUS4-64756
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Cancella, Erick Paiva
A1 - de Paula Guarnieri, Guilherme
A1 - de Sousa Amadeu, Nader
A1 - Radtke, Martin
A1 - Garcia, Rodrigo Henrique
A1 - de Azevedo, Eduardo Ribeiro
A1 - Cosentino, Ivana Conte
A1 - Mascarenhas, Yvonne Primerano
A1 - Nery, José Geraldo
T1 - Synthesis and physicochemical characterization of a novel bismuth silicate templated by tetrapropylammonium bromide and polydiallyldimethylammonium chloride
N2 - A bismuth silicate (BiSi-1) was hydrothermally synthesized using tetrapropylammonium bromide (TPA·Br) as the organic structure-directing agent and shown by multi-scale characterization to be distinct from known Bi–silicates. Powder X-ray diffraction is indexable with an orthorhombic metric (a = 23.234 Å, b = 17.109 Å, c = 3.897 Å), consistent with a highly anisotropic, possibly layered framework. High-resolution TEM/SAED reveals nanocrystalline, plate-like domains assembled into sub-micrometric aggregates with locally oriented lamellae; lattice fringes (0.27–0.32 nm) match the strongest XRD spacings. Solid-state NMR establishes a silica-rich network with a dominant Q4 population (77%) and minor Q3 (11%) and Q2 (12%) sites; the contact-time dependence of 1H to 29Si cross-polarization is consistent with increasing proximal-proton density from Q4 to Q2. Aging to 24 h sharpens the 29Si lineshape, while calcination progressively removes the OSDA and vicinal hydroxyls; at 750 °C, 29Si spectra indicate framework densification/rearrangement. XANES/EXAFS places bismuth predominantly as Bi3+ in an oxide-like environment with a pronounced Bi–O first shell and no detectable Bi⁰ or Bi–Br contributions. ICP–OES yields a reproducible Bi/Si atomic ratio of 1:3. Thermogravimetry shows stepwise desorption, dehydroxylation, and template removal, with thermal stability maintained to 750 °C. Nitrogen sorption confirms mesoporosity in the as-made and Soxhlet-extracted solids (the latter exhibiting the highest surface area), whereas high-temperature calcination reduces porosity. Collectively, BiSi-1 emerges as a nanocrystalline, anisotropic Bi–silicate whose connectivity, local Bi–O environment, and accessible texture are tunable by aging and post-treatments, positioning it as a promising platform for heterogeneous catalysis and environmental remediation.
KW - 29Si NMR
KW - Bismuth
KW - Silicate
PY - 2025
DO - https://doi.org/10.1007/s10853-025-11732-6
SN - 0022-2461
VL - 60
IS - 45
SP - 22615
EP - 22635
PB - Springer Science and Business Media LLC
AN - OPUS4-64755
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Dudziak, Mateusz
A1 - Riechers, Birte
A1 - Maaß, Robert
A1 - Michalchuk, Adam
A1 - Schönhals, Andreas
A1 - Szymoniak, Paulina
T1 - Beyond conventional calorimetry: Unlocking thermal characterization with fast scanning techniques
N2 - Fast scanning calorimetry (FSC) has emerged as a transformative technique in thermal analysis, enabling the investigation of rapid and kinetically driven thermal transitions that are inaccessible to conventional differential scanning calorimetry. This review highlights the capabilities enabled by FSC for studying a wide range of materials under extreme thermal conditions, including polymers, pharmaceuticals, metallic glasses, nanocomposites, and hydrogels. By employing ultrafast heating and cooling rates, FSC allows for the suppression of crystallization, resolution of weak transitions, and analysis of thermally labile or size-limited samples. The technique is particularly valuable for probing glass transitions, relaxation phenomena, and phase behavior in systems with complex morphologies or confined geometries. Case studies demonstrate the use of FSC in characterizing vitrification, physical aging, and interfacial dynamics, as well as its application in emerging fields such as additive manufacturing, supramolecular systems, and neuromorphic materials. Together, these examples underscore the role that FSC plays in advancing the understanding of structure-property relationships across diverse material classes.
KW - Flash DSC
KW - Calorimetry
KW - Glass transition
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-647405
DO - https://doi.org/10.1016/j.tca.2025.180177
VL - 754
SP - 1
EP - 14
PB - Elsevier B.V.
AN - OPUS4-64740
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Gomes, Bruna F.
A1 - Prokop, Martin
A1 - Bystron, Tomas
A1 - Loukrakpam, Rameshwori
A1 - Melke, Julia
A1 - Lobo, Carlos M. S.
A1 - Fink, Michael
A1 - Zhu, Mengshu
A1 - Voloshina, Elena
A1 - Kutter, Maximilian
A1 - Hoffmann, Hendrik
A1 - Yusenko, Kirill V.
A1 - de Oliveira Guilherme Buzanich, Ana
A1 - Röder, Bettina
A1 - Bouzek, Karel
A1 - Paulus, Beate
A1 - Roth, Christina
T1 - Following Adsorbed Intermediates on a Platinum Gas Diffusion Electrode in H3PO3-Containing Electrolytes Using In Situ X-ray Absorption Spectroscopy
N2 - One of the challenges of high-temperature polymer electrolyte membrane fuel cells is the poisoning of the Pt catalystwith H3PO4. H3PO4 is imbibed into the routinely used polybenzimidazole-based membranes, which facilitate Proton conductivity in the temperature range of 120−200 °C. However, when leached out of the membrane by water produced during operation, H3PO4 adsorbs on the Pt catalyst surface, blocking the active sites and hindering the oxygen reduction reaction (ORR).
The reduction of H3PO4 to H3PO3, which occurs at the anode due to a combination of a low potential and the presence of gaseous H2, has been investigated as an additional important contributing factor to the observed poisoning effect. H3PO3 has an affinity toward adsorption on Pt surfaces even greater than that of H2PO4 −. In this work, we investigated the poisoning effect of both H3PO3 and H3PO4 using a half-cell setup with a gas diffusion electrode under ambient conditions. By means of in situ X-ray absorption spectroscopy, it was possible to follow the signature of different species adsorbed on the Pt nanoparticle catalyst (H, O, H2PO4 −, and H3PO3) at different potentials under ORR conditions in various electrolytes (HClO4, H3PO4, and H3PO3). It was found that H3PO3 adsorbs in a pyramidal configuration P(OH)3 through a Pt−P bond. The competition between H3PO4 and H3PO3 adsorption was studied, which should allow for a better understanding of the catalyst poisoning mechanism and thus assist in the development of strategies to mitigate this phenomenon in the future by minimizing H3PO3 generation by, for example, improved catalyst design or adapted operation conditions or changes in the electrolyte composition.
KW - H3PO4 life cycle
KW - XAS
KW - In situ coupling
KW - High-temperature fuel cells
KW - H3PO3,
KW - Δμ XANES
PY - 2022
DO - https://doi.org/10.1021/acscatal.2c02630
SN - 2155-5435
VL - 12
IS - 18
SP - 11472
EP - 11484
PB - American Chemical Society (ACS)
AN - OPUS4-64733
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Chemello, Giovanni
A1 - Radnik, Jörg
A1 - Hodoroaba, Vasile-Dan
T1 - XPS–SEM/EDS Tandem Analysis for the Elemental Composition of Functionalized Graphene Nanoplatelets
N2 - Over the past decade, energy-dispersive X-ray spectrometry (EDS) with scanning electron microscopy (SEM) has advanced to enable the accurate analysis of light elements such as C, N, or O. For this reason, EDS is becoming increasingly interesting as an analytical method for the elemental analysis of functionalized graphene and could be an attractive alternative to Xray photoelectron spectroscopy (XPS), which is considered the most important method for elemental analysis. In this study, comparative XPS and EDS investigations under different excitation conditions are carried out on commercially available powders containing graphene particles with different morphologies. The slightly different XPS/HAXPES and EDS results can be explained by the different information depths of the methods and the functionalization of the particle surfaces. For the material with smaller graphene particles and higher O/C ratios, all methods reported a lower O/C ratio in pellets compared with the unpressed powder samples. This clearly shows that sample preparation has a significant influence on the quantification results, especially for such a type of morphology. Overall, the study demonstrates that EDS is a reliable and fast alternative to XPS for the elemental quantification of functionalized graphene particles, provided that differences in the information depth are taken into account. Particle morphology can be examined in parallel with quantitative element analysis, since EDS spectrometers are typically coupled with SEM, which are available in a huge number of analytical laboratories.
KW - Graphene oxide
KW - SEM/EDS
KW - XPS/HAXPES
KW - Elemental composition
KW - Functionalization
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-647294
DO - https://doi.org/10.1021/acsomega.5c07830
SN - 2470-1343
SP - 1
EP - 7
PB - American Chemical Society (ACS)
AN - OPUS4-64729
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Monikh, Fazel A.
A1 - Materić, Dušan
A1 - Valsami-Jones, Eugenia
A1 - Grossart, Hans-Peter
A1 - Altmann, Korinna
A1 - Holzinger, Rupert
A1 - Lynch, Iseult
A1 - Stubenrauch, Jessica
A1 - Peijnenburg, Willie
T1 - Challenges in studying microplastics in human brain
N2 - Human exposure to microplastics and nanoplastics (MNPs) is an emerging concern with potential implications for health. As awareness of this issue grows, it has prompted increasing scientific attention toward understanding if, and how, MNPs accumulate in human tissues. In a recent study, Nihart et al.1 used the analytical technique of pyrolysis gas chromatography–mass spectrometry (Py-GC–MS) to detect MNPs in human liver, kidney and brain, reporting the highest concentrations in the brain, with polyethylene as the predominant polymer. The study as reported appears to face methodological challenges, such as limited contamination controls and lack of validation steps, which May affect the reliability of the reported concentrations. In this Matters Arising, we highlight methodological limitations that have General relevance for advancing robust and reproducible MNP detection in human biomonitoring studies.
KW - Microplastics
KW - Nanoplastics
KW - Py-GC-MS
PY - 2025
DO - https://doi.org/10.1038/s41591-025-04045-3
SN - 1078-8956
VL - 31
IS - 12
SP - 1
EP - 3
PB - Springer Science and Business Media LLC
AN - OPUS4-64698
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Hörmann, Anja F.
A1 - Simon, Miriam
A1 - Brückner, Christoph
A1 - Rogers, Sarah E.
A1 - Porcar, Lionel
A1 - Hoffmann, Ingo
A1 - Gradzielski, Michael
T1 - Line tension controls the spontaneous formation of vesicles
N2 - Mixtures of the zwitterionic surfactant TDMAO and the anionic surfactant LiPFOS spontaneously self-assemble into well defined vesicles. The size of these vesicles is determined by the ratio of bending rigidity and line tension. By partially charging TDMAO, and thereby moving more to a catanionic system, the size of these vesicles can be controlled. Using stopped flow small angle neutron scattering we monitor the kinetics of vesicle formation and obtain their final size. Neutron spin echo spectroscopy allows for an independent measurement of the vesicle’s bending rigidity. Combining this bending rigidity with the radius of newly formed vesicles, which is determined by the ratio of bending rigidity and line tension, we can determine the line tension. We find that it is the line tension that controls the trend in size of the vesicles. In summary, this means that here one has a surfactant mixture that delivers well-defined vesicles, whose size is controlled by the electrostatic interactions of the head groups.
KW - Self-assembly
KW - Small unilamellar vesicles
KW - Small-angle neutron scattering
KW - Line tension
KW - Neutron spin-echo spectroscopy
KW - Stopped-flow
KW - Bending rigidity
KW - Surfactant mixture
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-646964
DO - https://doi.org/10.1039/D5SM00600G
SN - 1744-683X
VL - 21
IS - 43
SP - 8360
EP - 8367
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-64696
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Putzu, Mara
A1 - Barbaresi, Marta
A1 - Fadda, Marta
A1 - Sacco, Alessio
A1 - Piergiovanni, Maurizio
A1 - Masino, Matteo
A1 - Bianchi, Federica
A1 - Altmann, Korinna
A1 - Benismail, Nizar
A1 - Coïc, Laureen
A1 - Fenoglio, Ivana
A1 - Mattarozzi, Monica
A1 - Rossi, Andrea Mario
A1 - Careri, Maria
A1 - Giovannozzi, Andrea Mario
T1 - Accuracy assessment of a micro-Raman spectroscopy method for small microplastic particles in infant milk formula
N2 - The presence of microplastics (MPs) in the food chain is increasingly documented, raising concerns over potential risks to human health. Despite growing efforts, standardized methods for MPs detection in food matrices remain limited. This study presents an interlaboratory comparison (ILC) aimed at assessing the accuracy and comparability of an analytical approach for the identification and quantification of small MPs (5–100 μm) in infant milk powder using μ-Raman spectroscopy and a representative polyethylene terephthalate (PET) reference material (RM). The RM, formulated as water-soluble tablets, was designed to replicate the morphology, size distribution, and polymer composition of environmentally relevant MPs, and was previously assessed for homogeneity and stability for mass fraction and particle numbers. The approach was assessed using two PET RM batches with different MPs particle numbers (high load batch: 1759 ± 141 MPs; low load batch: 160 ± 22 MPs), subjected to an enzymatic–chemical digestion, followed by μ-Raman analysis performed independently in two laboratories with different instruments and operators. Results are reported as absolute particle counts per analyzed sample and demonstrated excellent recovery across all size classes, including the smallest particles (down to 5 μm), with recovery rates ranging from 82 % to 88 %, in good agreement with the RM reference values. The analytical approach proved to be robust, reproducible, and suitable for low-level MPs quantification in complex food matrices, supporting ongoing efforts toward method harmonization and standardization for reliable MPs monitoring in the food sector.
KW - Microplastics
KW - Milk
KW - Raman microspectroscopy
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-646239
DO - https://doi.org/10.1016/j.talo.2025.100586
SN - 2666-8319
VL - 12
SP - 1
EP - 8
PB - Elsevier B.V.
AN - OPUS4-64623
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Macchietti, Laura
A1 - Casali, Lucia
A1 - Emmerling, Franziska
A1 - Braga, Dario
A1 - Grepioni, Fabrizia
T1 - Deriving kinetic insights from mechanochemically synthesized compounds using multivariate analysis (MCR-ALS) of powder X-ray diffraction data
N2 - Kinetics information on the progress of the mechanochemical reactions is key to their understanding and subsequent scale-up. For crystalline materials, the most robust and tested method for obtaining kinetic data is the Quantitative Phase Analysis (QPA) via Rietveld refinement. In this work, we tested the feasibility of the Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) method on powder X-ray diffraction (PXRD) data of mechanochemical processes by studying the system theophylline (TP) and malonic acid (MA) in a 1 : 1 stoichiometric ratio at different milling conditions. We have highlighted the strengths and weaknesses of the MCR-ALS method, and we demonstrated why it may be an alternative route to obtain quantitative information on mechanochemical kinetics.
KW - Mechanochemistry
PY - 2024
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-646115
DO - https://doi.org/10.1039/d3mr00013c
SN - 2976-8683
VL - 1
IS - 1
SP - 106
EP - 115
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-64611
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Lopes, Chrystal
A1 - Casali, Lucia
A1 - Emmerling, Franziska
A1 - Leyssens, Tom
A1 - Dupray, Valérie
A1 - Brandel, Clement
A1 - Cartigny, Yohann
T1 - Efficient racemization of the pharmaceutical compound Levetiracetam using solvent-free mechanochemistry
N2 - We present the racemization of an active pharmaceutical ingredient Levetiracetam using a novel approach. We demonstrate the design of a 100% solvent-free process that proceeds by high energy milling inside a regular mixer mill. The kinetics of the racemization process is drastically improved compared to the solution-based approach and illustrates the tremendous potential of mechanochemistry. In this study, we highlight the importance of mixing efficiency regarding data reproducibility, and we show, in particular, that water contamination has a negative impact on the reaction rate. Moreover, in situ X-ray diffraction gives us first insights into the mechanisms involved in the solid state during the mechanochemical racemization process.
KW - Mechanochemistry
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-646108
DO - https://doi.org/10.1039/d4mr00103f
SN - 2976-8683
VL - 2
IS - 1
SP - 83
EP - 90
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-64610
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Ferreira, Daniela R.
A1 - Portet, Anaïs
A1 - Alves, Paula C.
A1 - Rijo, Patrícia
A1 - Gomes, Clara S. B.
A1 - Duarte, M. Teresa
A1 - Halasz, Ivan
A1 - Colacino, Evelina
A1 - Emmerling, Franziska
A1 - André, Vânia
T1 - Modulating the crystalline forms of silver–sulfadiazine complexes by mechanochemistry
N2 - Mechanochemical synthesis of pharmaceutical compounds has gained significant attention due to its potential to overcome traditional synthetic challenges while offering the possibility of improving the physicochemical properties of drugs. This study delves into the mechanochemical synthesis of silver sulfadiazine (AgSD) coordination compounds, obtained under different mechanochemical stress and processing conditions. The aim of this work was to investigate the influence of mechanochemical conditions on the selectivity in the preparation of AgSD coordination compounds. Through a series of experiments, we demonstrate the successful synthesis of two different AgSD coordination networks, using high-energy ball milling. By strategically manipulating the starting materials and milling parameters — including milling time, milling frequency, type of mechanical stress (as determined by different milling devices), and the presence of co-milling agents — we were able to control the product outcome. As a result, we achieved two different forms of silver-sulfadiazine metal frameworks, one of which was not previously disclosed. The crystal structure of the new form, obtained from high resolution PXRD synchrotron data, was compared with the previously known structure of a silver sulfadiazine compound. The in-depth antimicrobial activity systematic study of these AgSD forms on the generic systems showed increased antibacterial activity when compared to sulfadiazine. This research sheds light on the mechanochemical synthesis of silver sulfadiazine complexes. The obtained knowledge may guide the development of novel synthetic strategies for other drug molecules, leading to improved drug performance, stability, and therapeutic outcomes.
KW - Mechanochemistry
KW - Structure solution
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-646099
DO - https://doi.org/10.1039/d5ce00572h
SN - 1466-8033
SP - 1
EP - 12
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-64609
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Batteas, James
A1 - Blank, Kerstin G.
A1 - Colacino, Evelina
A1 - Emmerling, Franziska
A1 - Friščić, Tomislav
A1 - Mack, James
A1 - Moore, Jeffrey
A1 - Rivas, Maria Elena
A1 - Tysoe, Wilfred
T1 - Moving mechanochemistry forward
N2 - Arguably mechanochemistry is one of the oldest, and at the same time one of the newest, areas of chemistry. One of the oldest, because it has been theorized that early hominids were able to develop rapidly due to their ability to heat and mechanically process their food to make it easier to digest. Old, because the ancient Greeks knew that mechanically activating stones (consisting of cinnabar) with vinegar in a copper pestle and mortar caused them to convert into mercury. We might be forgiven for thinking that this could have led our alchemical forbears to wonder if there were other stones that might also be persuaded to convert into gold. Early chemical luminaries such as Michael Faraday and Wilhelm Röntgen dabbled in mechanochemistry. However, in the late 19th and early 20th centuries, the field developed separately in many areas. Perhaps most significantly, synthetic chemists realized that reactions could be carried out with surprisingly high yields and selectivities by shaking them in a ball mill, and that they could even make novel compounds that their colleagues just using heat were not able to. Physicists were mechanically rearranging atoms into new configurations (i.e., doing chemistry) using exotic means such as atomic force microscope tips and optical tweezers. Scientists and engineers studying the formation of lubricious and anti-wear films realized that they were mechanochemically formed. Biochemists found molecular motor proteins, such as myosin and kinesin, that were able to convert chemical energy into motion or, vice versa, mechanical energy into the biochemical energy storage molecule adenosine triphosphate. In 2023, this confluence of advances convinced the Royal Society of Chemistry that the time was ripe to establish a new journal dedicated to the field of mechanochemistry. It is rare that a journal has the privilege of helping to create a new sub-branch of chemistry but, having done so, it has the obligation of helping to define the field and, optimistically, suggesting how the field might develop. This editorial has two major goals. The first is to bring to the attention of the scientific community the challenges faced by the field to set people thinking about how they might contribute and, second, to form the basis for more thorough discussions in the future. The sub-topics below outline current thoughts brought forward from members of our editorial board. We lay out areas and topics here with the intent of establishing a new editorial series, which we invite the community to contribute to, and outline topics and hopefully lay out challenges, which will enable us as a community to come together to move mechanochemistry forward.
KW - Mechanochemistry
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-646086
DO - https://doi.org/10.1039/d4mr90021a
SN - 2976-8683
VL - 2
IS - 1
SP - 10
EP - 19
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-64608
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Cope, Elana J.
A1 - Bustamante, Joana
A1 - Johnson, Zöe M.
A1 - Lancaster, Alicia
A1 - Gurunathan, Ramya
A1 - George, Janine
A1 - Agne, Matthias T.
T1 - Heat capacity estimation of complex materials for energy technologies
N2 - The control of heat in energy materials is one of the greatest current engineering challenges. Accurate estimations of heat capacity are key in creating and using materials safely and efficiently. Current models for heat capacity are often limited due to crude estimations of the phonon density of states, which is a key component of the thermodynamic definition of heat capacity. Utilization of a more detailed phonon density of states, which can easily be obtained from machine-learned algorithms, combined with dilation and electronic contributions, yields heat capacity estimations that are 29% better than the widely utilized Debye model and are comparable to state-of-the-art quantum mechanical calculations. The framework and necessary tools for heat capacity estimations demonstrated herein can be built into more detailed models and analyses, such as high-throughput characterization, transport models, or other thermodynamic assessments. Consequently, the so-called vibrational + dilation + electronic (VDE) model of heat capacity developed in this work better enables the informed design of next-generation devices.
KW - Materials Design
KW - Heat Capacity
KW - Machine learning potentials
KW - Thermal Management
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-645711
DO - https://doi.org/10.1016/j.joule.2025.102054
SN - 2542-4351
VL - 9
IS - 8
SP - 1
EP - 12
PB - Elsevier Inc.
AN - OPUS4-64571
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Kittner, Maria
A1 - Coesfeld, Bianca
A1 - Schlau, Sven
A1 - Werischak, Thomas
A1 - Altmann, Korinna
A1 - Kalbe, Ute
T1 - Simultaneous sampling for microplastics and environmental contaminants from artificial turf: development of a new integrated microplastics eluate lysimeter
N2 - To get a better understanding of potentially harmful contaminant emissions from soils or materials into the environment, politics demand practical and holistic sampling concepts for environmental samples such as leachates containing polycyclic aromatic hydrocarbons (PAH) or heavy metals, and hazardous particulate matter like microplastics (MP). Of particular concern are MP emissions from artificial turf sports pitches. So far, there has been only very limited data on MP mass emissions from artificial turf potentially posing a risk to the groundwater and no sampling device that allowed simultaneous sampling for dissolved and particulate contaminants. In this study, a novel integrative microplastics eluate lysimeter was developed to determine contaminant emissions from three artificial turf systems at different ageing states (fabric-new, artificially aged, real-time aged). For the accelerated ageing, all environmental simulation parameters were based on Central German conditions and simulated outdoor stress during the turf service lifespan of 15 years. MP masses from eluates were analysed using thermal extraction desorption-gas chromatography/mass spectrometry, PAH concentrations using gas chromatography/mass spectrometry and heavy metals using inductively coupled plasma-optical emission spectroscopy. Results showed that no PAH or heavy metal concentrations from the seepage water were above German legal limits for alternative granular construction materials considering soil and groundwater protection. Furthermore, it was found that only minimal MP emissions were released from new turf systems into the seepage water (< 1 mg/m2). Ageing of the artificial turf increased MP formation, especially from rubber infill and grass fibres, which are then carried into the seepage water. The highest total MP emissions over a simulated turf lifespan of 15 years were detected in two real-time aged turf systems ranging from 136.4–252.5 mg/m2. Considerably less total MP emissions were detected in accelerated aged artificial turf systems, one of which contained a synthetic rubber infill (5.4–8.0 mg/m2) and one without rubber infill (0.2–5.3 mg/m2). In summary, it was demonstrated that the newly developed MEL generated reliable and reproducible data and has thus proven itself as an integrated, straightforward and automated sampling device for simultaneous monitoring of particulate and dissolved pollutant emissions from simple soil matrices.
KW - Lysimeter
KW - Microplastics
KW - Artificial turf
KW - Thermal extraction desorption-gas chromatography/mass spectrometry
KW - TED-GC/MS
KW - Polycyclic aromatic hydrocarbons
KW - PAH
KW - Heavy metals
KW - Soil samples
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-645301
DO - https://doi.org/10.1186/s12302-025-01235-1
SN - 2190-4715
VL - 37
IS - 1
SP - 1
EP - 15
PB - Springer Open
AN - OPUS4-64530
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Thiodjio Sendja, Bridinette
A1 - Tchouank Tekou, Carol Trudel
A1 - Prinz, Carsten
A1 - de Oliveira Guilherme Buzanich, Ana
T1 - Adsorptive performance of single-walled carbon nanotubes for divalent manganese sorption characterized by X-ray absorption spectroscopy
N2 - The adsorptive performance of divalent manganese onto single-walled carbon nanotubes (SWCNTs) is investigated by X-ray absorption spectroscopy (XAS). The study is focused on the one hand, on the use of SWCNT as adsorbent to remove divalent manganese II) pollutant controlling batch parameters such as pH, adsorbent dose and contact time; and on the other hand, on the characterization of manganese adsorbed by SWCNT (Mn-SWCNT) adsorbent to probe the chemical composition, oxidation state, and local structural environment of Mn absorber. Freundlich adsorption isotherm well fitted the experimental data and suggested the maximum adsorption capacity at pH 2. Ion exchange was proposed as the main adsorption mechanism for removing manganese using SWCNT. XAS results revealed the change in the oxidation state of manganese. The effect of pH, adsorbent dose, and contact time is shown. XAS also showed that Mn-SWCNT material is principally composed of MnCl2, Mn2O3, MnO2, Mn3O4, and MnO in decreasing order with MnCl2 and Mn2O3 as major compounds.
KW - Local environment
KW - Single-walled carbon nanotubes
KW - Divalent manganese
KW - Adsorptive performance
KW - X-ray absorption spectroscopy
KW - Oxidation state
PY - 2025
DO - https://doi.org/10.1007/s11696-025-04418-5
SN - 0366-6352
SP - 1
EP - 15
PB - Springer Science and Business Media LLC
AN - OPUS4-64492
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Altmann, Korinna
A1 - Portela, Raquel
A1 - Barbero, Francesco
A1 - Breuninger, Esther
A1 - Camassa, Laura Maria Azzurra
A1 - Velickovic, Tanja Cirkovic
A1 - Charitidis, Costas
A1 - Costa, Anna
A1 - Fadda, Marta
A1 - Fengler, Petra
A1 - Fenoglio, Ivana
A1 - Giovannozzi, Andrea M.
A1 - Haugen, Øyvind Pernell
A1 - Kainourgios, Panagiotis
A1 - von der Kammer, Frank
A1 - Kirchner, Markus J.
A1 - Lomax-Vogt, Madeleine
A1 - Lujic, Tamara
A1 - Milczewski, Frank
A1 - Moussawi, Mhamad Aly
A1 - Ortelli, Simona
A1 - Parac-Vogt, Tatjana N.
A1 - Potthoff, Annegret
A1 - Jimenez Reinosa, Julian J.
A1 - Röschter, Sophie
A1 - Sacco, Alessio
A1 - Wimmer, Lukas
A1 - Zanoni, Ilaria
A1 - Dailey, Lea Ann
T1 - Characterizing nanoplastic suspensions of increasing complexity: inter-laboratory comparison of size measurements using dynamic light scattering
N2 - Understanding the potential human health risks associated with micro- and nanoplastic exposure is currently a priority research area. Nanoplastic toxicity studies are complicated by the lack of available, well-characterized test and reference materials. Further, many nanoplastic test materials are inherently more polydisperse and heterogenous in shape compared to polystyrene beads, making accurate and representative size distribution measurements particularly challenging. The aim of this study was to conduct an inter-laboratory comparison of dynamic light scattering measurements, the most commonly used particle sizing method for nanomaterials. Using a published standard operating procedure, size measurements in water and a standardized cell culture medium (CCM) were generated for spherical, carboxy-functionalized polystyrene nanoparticles (PS-COOH; 50 nm; benchmark material), and for increasingly complex in-house produced spherical poly(ethylene terephthalate) (nanoPET) and irregular shaped polypropylene (nanoPP) test materials. The weighted mean of hydrodynamic diameters of PS-COOH dispersed in water (55 ± 5 nm) showed moderate variation between labs (coefficient of variation, CV = 8.2%) and were similar to literature reports. Measurements of nanoPET (82 ± 6 nm) and nanoPP (182 ± 12 nm) in water exhibited similar CV values (nanoPET: 7.3% and nanoPP; 6.8%). Dispersion of PS-COOH and nanoPET in CCM increased the CV to 15.1 and 14.2%, respectively, which is lower than literature reports (CV = 30%). We conclude with a series of practical recommendations for robust size measurements of nanoplastics in both water and complex media highlighting that strict adherence to a standard operating procedure is required to prevent particle agglomeration in CCM
KW - Nanoplastics
KW - Reference materials
KW - Polypropylene
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-644571
DO - https://doi.org/10.1039/d5en00645g
SN - 2051-8153
SP - 1
EP - 15
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-64457
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Mikhlin, Yuri
A1 - Muzikansky, Anya
A1 - Zysler, Melina
A1 - Thünemann, Andreas
A1 - Zitoun, David
T1 - Emerging electrochemistry of high-concentration colloids: Redox-activity, wide potential window and electrophoretic transport of iron oxide nanoparticles
N2 - High-concentration, steric stabilizer free colloids and particularly their electrochemical behavior remains almost unexplored. Herein, we report on the electrochemistry (cyclic voltammetry, impedance spectroscopy, etc.) of highly concentrated aqueous colloidal dispersion up to 800 g/L of citrate-capped ∼11 nm Fe3-xO4 nanoparticles (NPs) without background electrolyte on glassy carbon electrodes. X-ray photoelectron spectroscopy was applied to analyze the reaction products. Solid-state Fe(II)/Fe(III) conversion was concluded to determine the cathodic and anodic faradaic reactions of the particles, with the currents depending on approximately square root of the concentration. The electrochemical reactions are coupled with the electrophoretic transfer of the negatively charged NPs on toward the anode, with the ohmic-type behavior in the bulk demonstrated by the nearly linear voltametric cathodic curves and frequency-independent impedance above ∼10–100 Hz. Accumulation and clogging of the NPs retards diffusion near anode. Hydrogen and especially oxygen evolution are arrested, and very large oxidation overpotentials result in extraordinary wide, up to 12 V, electrochemical window of water stability. The findings shed light onto basic features of the electrochemistry of high-concentration colloids without added electrolyte and their potential applications in redox flow batteries, electrophoretic deposition and beyond.
KW - Nanoplastics
KW - SAXS
KW - Small-angle X-ray scattering
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-644340
DO - https://doi.org/10.1016/j.jcis.2025.139247
SN - 0021-9797
VL - 703
SP - 1
EP - 18
PB - Elsevier Inc.
AN - OPUS4-64434
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Mohabbat, Abdulrahman
A1 - Boldog, István
A1 - Reistel, Nils
A1 - de Sousa Amadeu, Nader
A1 - Möllmer, Jens
A1 - Lange, Marcus
A1 - Limon, Aysenur
A1 - Seiffert, Philipp
A1 - Michalski, Julia
A1 - Janiak, Christoph
T1 - P4O10-mediated synthesis of polar polyphosphoric acid-covalent triazine framework composites from aromatic amides for improved water and SO2 sorption
N2 - Polycondensation of various aromatic amides in P4O10 at 400 8C yields covalent triazine frameworks intergrown with a polyphosphoric acid framework (POF-CTFs). Compared to ionothermal analogs, they feature a shorter reaction time and strongly increased framework polarity for water and SO2 uptake, and SO2/CO2
selectivity
KW - COF
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-644208
DO - https://doi.org/10.1039/d5cc03419a
SN - 1359-7345
SP - 1
EP - 4
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-64420
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Pavlidis, Sotirios
A1 - Teutloff, Christian
A1 - de Oliveira Guilherme Buzanich, Ana
A1 - Krause, Konstantin B.
A1 - Emmerling, Franziska
A1 - Bittl, Robert
A1 - Abbenseth, Josh
T1 - A Crystalline Bismuth(II) Radical Anion: Synthesis, Characterization, and Reactivity
N2 - AbstractWe report the synthesis of a planarized tris‐amidobismuthane supported by a rigid, bulky NNN pincer ligand, which enforces a T‐shaped geometry at the bismuth center. The Bi(NNN) complex features a low‐lying LUMO with distinct Bi(6p) orbital character as shown by DFT calculations. Cyclic voltammetry reveals a fully reversible one‐electron reduction at E1/2 = –1.85 V versus Fc0/+ in THF. Chemical reduction with KC8 in the presence of 4,7,13,16,21,24‐hexaoxa‐1,10‐diazabicyclo[8.8.8]hexacosane (222‐crypt) enables the isolation of an unprecedented Bi(II) radical anion in high isolated yields. Multi‐frequency EPR, X‐ray absorption spectroscopy and SQUID magnetometry complemented by theoretical calculations confirm localization of the unpaired electron on the bismuth center. Preliminary reactivity studies display radical reactivity as shown by single‐electron transfer chemistry and radical coupling reactions.
KW - Bi(III)
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-644143
DO - https://doi.org/10.1002/anie.202515545
SN - 1433-7851
VL - 64
IS - 49
SP - 1
EP - 6
PB - Wiley VHC-Verlag
AN - OPUS4-64414
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Recknagel, Sebastian
A1 - Richter, Silke
A1 - Hoppe, Marion
A1 - Meckelburg, Angela
A1 - Prinz, Carsten
A1 - Roik, Janina
A1 - Abad Andrade, Carlos Enrique
T1 - Powering precision: development of a certified reference material for elemental composition analysis of lithium nickel manganese cobalt oxide (Li-NMC) cathode material for lithium-ion batteries
N2 - This work presents the development and certification of the world’s first certified reference material (CRM), BAM-S014, for a lithium nickel manganese cobalt oxide (LiNi0.33Mn0.33Co0.33O2 or Li-NMC 111) cathode material—an integral component in high-energy-density lithium-ion batteries that power electric vehicles (EVs), portable electronics, and stationary energy storage systems. By providing certified mass fractions for 11 elements, this CRM addresses a critical need for accurate and traceable elemental analysis, supporting quality control and regulatory compliance in the global battery industry. Ensuring reliable and harmonized measurements supports the efficient use of resources, including the reuse of recycled materials, and ultimately helps maintain product performance and safety. The values were assigned through an interlaboratory comparison involving 16 participating laboratories and various analytical techniques such as inductively coupled plasma optical emission spectrometry (ICP-OES), inductively coupled plasma mass spectrometry (ICP-MS), X-ray fluorescence (XRF) spectrometry, and combustion analysis. In addition to chemical characterization, the certification process includes homogeneity and stability testing of the candidate material. Details are provided on the analytical methods used for chemical characterization and the calculation of the uncertainties of the certified mass fractions. In addition to detailing the development of the CRMs, this work provides an overview of ongoing standardization activities in Li-component analysis, thereby guiding the calibration of analytical methods and contributing to the establishment of globally accepted standards for evaluating energy storage materials and advancing sustainable mobility and clean energy solutions.
KW - Certified reference material
KW - Lithium nickel manganese cobalt oxide
KW - LNMC
KW - Lithium-ion battery
KW - Cathode material
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-643763
DO - https://doi.org/10.1007/s00216-025-05766-7
SN - 1618-2642
VL - 417
IS - 12
SP - 2643
EP - 2653
PB - Springer Nature
AN - OPUS4-64376
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Janssen, Jan
A1 - George, Janine
A1 - Geiger, Julian
A1 - Bercx, Marnik
A1 - Wang, Xing
A1 - Ertural, Christina
A1 - Schaarschmidt, Jörg
A1 - Ganose, Alexander Miguel
A1 - Pizzi, Giovanni
A1 - Hickel, Tilmann
A1 - Neugebauer, Jörg
T1 - A Python workflow definition for computational materials design
N2 - Numerous Workflow Management Systems (WfMS) have been developed in the field of computational materials science with different workflow formats, hindering interoperability and reproducibility of workflows in the field. To address this challenge, we introduce here the Python Workflow Definition (PWD) as a workflow exchange format to share workflows between Python-based WfMS, currently AiiDA, jobflow, and pyiron. This development is motivated by the similarity of these three Python-based WfMS, that represent the different workflow steps and data transferred between them as nodes and edges in a graph. With the PWD, we aim at fostering the interoperability and reproducibility between the different WfMS in the context of Findable, Accessible, Interoperable, Reusable (FAIR) workflows. To separate the scientific from the technical complexity, the PWD consists of three components: (1) a conda environment that specifies the software dependencies, (2) a Python module that contains the Python functions represented as nodes in the workflow graph, and (3) a workflow graph stored in the JavaScript Object Notation (JSON). The first version of the PWD supports directed acyclic graph (DAG)-based workflows. Thus, any DAG-based workflow defined in one of the three WfMS can be exported to the PWD and afterwards imported from the PWD to one of the other WfMS. After the import, the input parameters of the workflow can be adjusted and computing resources can be assigned to the workflow, before it is executed with the selected WfMS. This import from and export to the PWD is enabled by the PWD Python library that implements the PWD in AiiDA, jobflow, and pyiron.
KW - Worklows
KW - FAIR Workflows
KW - Automation
KW - Materials Acceleration Platforms
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-643325
DO - https://doi.org/10.1039/D5DD00231A
SN - 2635-098X
SP - 1
EP - 14
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-64332
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Kricheldorf, Hans. R.
A1 - Weidner, Steffen
T1 - About the Toxicity of Polymerization Catalysts and Polymer Additives Based on Tin(II) Salts and Tin(IV) Compounds
N2 - This article reviews and discusses information on the toxicity of numerous tin-based catalysts used in academic research and industrial production for the synthesis of various polymers, such as polyesters, polyurethanes, and polysiloxanes. Tin(IV) compounds used as additives and as PVC stabilizers are also considered. Emphasis is put on the differentiation between tin(II) salts on the one hand and tin(IV) compounds on the other hand. In the first chapter, historical facts about human contact with stannous ions are discussed, along with toxicity studies of canned foods and beverages. In the second part, toxicity tests based on cell cultures and medical applications of tin(II)-containing films or implants are described. The third part focuses on alkyl and aryl tin(IV) compounds.
KW - Tin
KW - Toxicity
KW - Environment
KW - Polymer catalysts
KW - Polymer additives
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-642877
DO - https://doi.org/10.1021/acs.chas.5c00105
SN - 1871-5532
SP - 1
EP - 13
PB - American Chemical Society (ACS)
AN - OPUS4-64287
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Karafiludis, Stephanos
A1 - Standl, Jacob
A1 - Ryll, Tom W.
A1 - Schwab, Alexander
A1 - Prinz, Carsten
A1 - Wolf, Jakob B.
A1 - Kruschwitz, Sabine
A1 - Emmerling, Franziska
A1 - Völker, Christoph
A1 - Stawski, Tomasz M.
T1 - High-Entropy Phosphate Synthesis: Advancements through Automation and Sequential Learning Optimization
N2 - Transition metal phosphates (TMPs) are extensively explored for electrochemical and catalytical applications due to their structural versatility and chemical stability. Within this material class, novel high-entropy metal phosphates (HEMPs)─containing multiple transition metals combined into a single-phase structure─are particularly promising, as their compositional complexity can significantly enhance functional properties. However, the discovery of suitable HEMP compositions is hindered by the vast compositional design space and complex or very specific synthesis conditions. Here, we present a data-driven strategy combining automated wet-chemical synthesis with a Sequential Learning App for Materials Discovery (SLAMD) framework (Random Forest regression model) to efficiently explore and optimize HEMP compositions. Using a limited set of initial experiments, we identified multimetal compositions in a single-phase crystalline solid. The model successfully predicted a novel Co0.3Ni0.3Fe0.2Cd0.1Mn0.1 phosphate octahydrate phase, validated experimentally, demonstrating the effectiveness of the machine learning approach. This work highlights the potential of integrating automated synthesis platforms with data-driven algorithms to accelerate the discovery of high-entropy materials, offering an efficient design pathway to advanced functional materials.
KW - Metal phosphates
KW - High entropy
KW - Sequential learning
KW - Automated synthesis
KW - MAP
KW - Random forest
KW - Machine learning
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-641554
DO - https://doi.org/10.1021/acs.cgd.5c00549
SN - 1528-7483
VL - 25
IS - 19
SP - 7989
EP - 8001
PB - American Chemical Society (ACS)
CY - Washington, DC
AN - OPUS4-64155
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Paul, Sagar
A1 - Dolai, Malay
A1 - Nanda Goswami, Juli
A1 - Bhattacharya, Biswajit
A1 - Emmerling, Franziska
A1 - Drew, Michael G. B.
A1 - Chattopadhyay, Shouvik
A1 - Sarkar, Rabi Sankar
A1 - Sunil, Appu
A1 - Novitchi, Ghenadie
A1 - Moreno-Pineda, Eufemio
A1 - Wernsdorfer, Wolfgang
T1 - From strong to weak interaction: Reconciling SQUID and μSQUID-EPR data in anomalous Co(ii) dimers
N2 - Magnetic molecules have been proposed as scaffolds for novel quantum technologies, ranging from quantum sensing and quantum memory to multilevel quantum bits (qudits) and fault-tolerant quantum computation. Integration of magnetic molecules into cutting-edge applications hinges on a deep understanding and tunability of their spin states. To date, the strategic manipulation of the local environment of the ion and careful selection of the magnetic core have enabled the desired tunability and scalability of the spin states. For such goals, however, extracting the anisotropic parameters that dictate the characteristics of the Spin Hamiltonian is challenging, especially for molecules consisting of multiple magnetic cores. We address these challenges by studying two cobalt(II) dinuclear systems, complicated by inherent spin–orbit coupling. We explore the magnetic properties of these systems in two temperature regimes: (i) at sub-Kelvin temperatures employing single crystals at 30 mK using a unique μSQUID-EPR technique that examines the microwave absorption peaks in the magnetisation data and their variation with field angle and frequency; and (ii) in bulk employing convectional SQUID magnetometry above 2 K i.e., χMT(T) and M(H). Unexpectedly, sub-Kelvin temperature investigations reveal a negligible interaction, whereas the SQUID data reveal a much stronger interaction between the Co(II) ions. An understanding of these data is developed based on a strong coupling model and the coupling of two moieties with a spin-effective ground state.
KW - cOBALT(II)-complex
KW - In situ complex formation
KW - Magnetic property
KW - Crystal structure
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-641421
DO - https://doi.org/10.1039/D5QI01387A
SN - 2052-1553
SP - 1
EP - 13
PB - Royal Society of Chemistry (RSC)
CY - Cambridge
AN - OPUS4-64142
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Rodríguez-Sánchez, Noelia
A1 - Prinz, Carsten
A1 - Bienert, Ralf
A1 - Ballesteros, Menta
A1 - Ruiz Salvador, A. Rabdel
A1 - Bhattacharya, Biswajit
A1 - Emmerling, Franziska
T1 - Mechanochemical ZIF-9 formation: in situ analysis and photocatalytic enhancement evaluation
N2 - Efficient treatment of persistent pollutants in wastewater is crucial for sustainable water management and environmental protection. This study addresses this challenge by investigating the mechanochemical synthesis and photocatalytic performance of ZIF-9, a cobalt-based zeolitic imidazolate framework. Using synchrotron-based powder X-ray diffraction, we provide real-time insights into the formation dynamics of ZIF-9 during mechanosynthesis. Our results show that mechanochemically synthesised ZIF-9 exhibits superior photocatalytic activity compared to its solvothermally prepared counterpart, achieving a 2-fold increase in methylene blue degradation rate. This research not only advances our understanding of the synthesis and properties of ZIF-9, but also demonstrates the potential of mechanochemical approaches in the development of high-performance, sustainably produced materials for water treatment and other environmental applications.
KW - MOFs
KW - ZIF
KW - Time-resolved in situ investigation
KW - Photocatalysis synchrotron X-ray powder diffraction
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-641416
DO - https://doi.org/10.1039/D4MR00114A
SN - 2976-8683
VL - 2
IS - 1
SP - 116
EP - 126
PB - Royal Society of Chemistry (RSC)
CY - Cambridge
AN - OPUS4-64141
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Feiler, Torvid
A1 - Emmerling, Franziska
A1 - Bhattacharya, Biswajit
T1 - Sustainable mechanochemical approach for the selective synthesis of multicomponent organic solids: real-time in situ insights
N2 - Crystalline multicomponent organic solids (MOSs) such as cocrystals and ionic cocrystals hold immense potential in diverse functional applications, ranging from pharmaceuticals to optoelectronics. However, conventional solution-based crystallization methods often result in polymorphic mixtures and lack precise control over product composition. Herein, we report a comparative investigation of solution crystallization versus mechanochemical synthesis for constructing MOSs from 9-anthracenecarboxylic acid (ACA) and 4,4 '-bipyridine (BPY). Solution-based approaches consistently yielded concomitant formation of neutral cocrystal (CC) and ionic cocrystal (ICC) forms, regardless of the solvent used. The resulting multicomponent solids were comprehensively characterized using a combination of single crystal X-ray diffraction, powder X-ray diffraction, Fourier-transform infrared spectroscopy, differential thermal analysis, and thermogravimetric analysis. In contrast, mechanochemical methods, including neat grinding (without solvent) and liquid-assisted grinding (with minimum solvent), enabled selective formation of either a phase pure CC or ICC form. Less polar and nonpolar organic solvents favor the kinetic CC, while polar water promotes formation of the thermodynamically stable ICC. Time-resolved in situ powder X-ray diffraction (TRIS-PXRD) captures the dynamic evolution of solid-state phases and reveals the complete transformation of the CC into ICC under neat grinding or water-assisted conditions. This study highlights the powerful role of mechanochemistry and in situ monitoring in steering solid-state reactivity and offers a sustainable pathway for the targeted and scalable synthesis of pure multicomponent organic materials.
KW - Cocrystal
KW - Synchrotron X-ray powder diffraction
KW - Time-resolved in situ investigation
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-641409
DO - https://doi.org/10.1039/D5CE00663E
SN - 1466-8033
SP - 1
EP - 9
PB - Royal Society of Chemistry (RSC)
CY - Cambridge
AN - OPUS4-64140
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Voss, Heike
A1 - Zahedi-Azad, Setareh
A1 - Ernst, Owen C.
A1 - Lucaßen, Jan
A1 - Mann, Guido
A1 - Bonse, Jörn
A1 - Boeck, Torsten
A1 - Martin, Jens
A1 - Schmid, Martina
A1 - Krüger, Jörg
T1 - Chemical vapor deposition of indium precursors for solar microabsorbers using continuous laser radiation
BT - A, Materials science & processing
N2 - Localized deposition of indium on an amorphous glass surface covered with a thin molybdenum layer is demonstrated utilizing laser-assisted chemical vapor deposition. A continuous-wave laser causes a temperature rise on the molybdenum layer resulting in the selective aggregation of liquid and ultimately crystalline structures of indium. The formation sites of the indium are determined by the decomposition of gaseous trimethylindium. The deposited indium islands can serve as precursors and could be further processed into compound semiconductors like CuInSe2 for micro-concentrator solar cells. The experimental investigations were supported by theoretical simulations of the laser heating process to calculate the local temperature distribution on the surface of the molybdenum-covered glass substrate.
KW - Laser-assisted Chemical Vapor Deposition
KW - CW Laser
KW - Indium Islands
KW - Micro-concentrator Solar Cell
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-641069
DO - https://doi.org/10.1007/s00339-025-08895-z
SN - 0947-8396
VL - 131
SP - 1
EP - 10
PB - Springer
CY - Berlin ; Heidelberg [u.a.]
AN - OPUS4-64106
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zimmermann, Yoel
A1 - Bazgir, Adib
A1 - Al-Feghali, Alexander
A1 - Ansari, Mehrad
A1 - Bocarsly, Joshua
A1 - Brinson, L Catherine
A1 - Chiang, Yuan
A1 - Circi, Defne
A1 - Chiu, Min-Hsueh
A1 - Daelman, Nathan
A1 - Evans, Matthew
A1 - Gangan, Abhijeet S
A1 - George, Janine
A1 - Harb, Hassan
A1 - Khalighinejad, Ghazal
A1 - Takrim Khan, Sartaaj
A1 - Klawohn, Sascha
A1 - Lederbauer, Magdalena
A1 - Mahjoubi, Soroush
A1 - Mohr, Bernadette
A1 - Mohamad Moosavi, Seyed
A1 - Naik, Aakash Ashok
A1 - Ozhan, Aleyna Beste
A1 - Plessers, Dieter
A1 - Roy, Aritra
A1 - Schoeppach, Fabian
A1 - Schwaller, Philippe
A1 - Terboven, Carla
A1 - Ueltzen, Katharina
A1 - Wu, Yue
A1 - Zhu, Shang
A1 - Janssen, Jan
A1 - Li, Calvin
A1 - Foster, Ian
A1 - Blaiszik, Ben
T1 - 32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery
N2 - Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 34 total projects developed during the second annual Large Language Model Hackathon for Applications in Materials Science and Chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.
KW - Large Language Models
KW - Machine Learning
KW - Materials Design
KW - Bonding Analysis
KW - Phonons
KW - Thermal properties
PY - 2025
DO - https://doi.org/10.1088/2632-2153/ae011a
SN - 2632-2153
VL - 6
IS - 3
SP - 1
EP - 34
PB - IOP Publishing
AN - OPUS4-64019
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Liu, Yuanbin
A1 - Morrow, Joe D.
A1 - Ertural, Christina
A1 - Fragapane, Natascia L.
A1 - Gardner, John L. A.
A1 - Naik, Aakash A.
A1 - Zhou, Yuxing
A1 - George, Janine
A1 - Deringer, Volker L.
T1 - An automated framework for exploring and learning potential-energy surfaces
N2 - Machine learning has become ubiquitous in materials modelling and now routinely enables large-scale atomistic simulations with quantum-mechanical accuracy. However, developing machine-learned interatomic potentials requires high-quality training data, and the manual generation and curation of such data can be a major bottleneck. Here, we introduce an automated framework for the exploration and fitting of potential-energy surfaces, implemented in an openly available software package that we call (‘automatic potential-landscape explorer’). We discuss design choices, particularly the interoperability with existing software architectures, and the ability for the end user to easily use the computational workflows provided. We show wide-ranging capability demonstrations: for the titanium–oxygen system, SiO2, crystalline and liquid water, as well as phase-change memory materials. More generally, our study illustrates how automation can speed up atomistic machine learning in computational materials science.
KW - Automation
KW - Machine Learning
KW - Machine learning potentials
KW - Amorphous materials
KW - High-throughput
KW - Ab initio
KW - Materials property prediction
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-639882
DO - https://doi.org/10.1038/s41467-025-62510-6
SN - 2041-1723
VL - 16
IS - 1
SP - 1
EP - 12
PB - Springer Science and Business Media LLC
AN - OPUS4-63988
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Das, Prasenjit
A1 - Chakraborty, Gouri
A1 - Yang, Jin
A1 - Roeser, Jérôme
A1 - Küçükkeçeci, Hüseyin
A1 - Nguyen, Anh Dung
A1 - Schwarze, Michael
A1 - Gabriel, Jose
A1 - Penschke, Christopher
A1 - Du, Shengjun
A1 - Weigelt, Vincent
A1 - Khalil, Islam E.
A1 - Schmidt, Johannes
A1 - Saalfrank, Peter
A1 - Oschatz, Martin
A1 - Rabeah, Jabor
A1 - Schomäcker, Reinhard
A1 - Emmerling, Franziska
A1 - Thomas, Arne
T1 - The Effect of Pore Functionality in Multicomponent Covalent Organic Frameworks on Stable Long‐Term Photocatalytic H2 Production
N2 - AbstractIn nature, organic molecules play a vital role in light harvesting and photosynthesis. However, regarding artificial water splitting, the research focus is primarily on inorganic semiconductors. Although organic photocatalysts have high structural variability, they tend to exhibit lower quantum efficiencies for water splitting than their inorganic counterparts. Multicomponent reactions (MCRs) offer an attractive route to introduce different functional units into covalent organic frameworks (COFs) and enable semiconducting properties and high chemical stability, creating promising materials for long‐term photocatalytic applications, such as H2 production. Herein, five highly crystalline donor‐acceptor based, 4‐substituted quinoline‐linked MCR‐COFs are presented that are prepared via the three‐component Povarov reaction. The pore functionality is varied by applying different vinyl derivatives (e.g., styrene, 2‐vinyl pyridine, 4‐vinylpyridine, 4‐vinyl imidazole, 2,3,4,5,6‐pentafluorostyrene), which has a strong influence on the obtained photocatalytic activity. Especially an imidazole‐functionalized COF displays promising photocatalytic performance due to its high surface area, crystallinity, and wettability. These properties enable it to maintain its photocatalytic activity even in a membrane support. Furthermore, such MCR‐COFs display dramatically enhanced (photo)chemical stability even after long‐term solar light irradiation and exhibit a high and steady H2 evolution for at least 15 days.
KW - Sstability
KW - Covalent organic frameworks
KW - Pore functionality
KW - Long-term H2 production
KW - Multicomponent reactions
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-639787
DO - https://doi.org/10.1002/aenm.202501193
SN - 1614-6832
SP - 1
EP - 10
PB - Wiley VHC-Verlag
AN - OPUS4-63978
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Rodríguez-Sánchez, Noelia
A1 - Domínguez-Santos, J. Enrique
A1 - Bhattacharya, Biswajit
A1 - Prinz, Carsten
A1 - Canosa, Inés
A1 - Flores, Amando
A1 - Jiménez-Rodríguez, Antonia
A1 - Ruiz-Salvador, A. Rabdel
A1 - Emmerling, Franziska
A1 - Ballesteros, Menta
T1 - Mechanochemical synthesis of multivariate UPO-3 (Cu-ZIF-9-ica) MOF for inactivation of antibiotic-resistant bacteria and irrigation-quality water production via heterogeneous photo-Fenton catalysis
N2 - Water scarcity and pollution are critical global challenges, particularly in agriculture, the largest consumer of water. The development of sustainable, effective, and environmentally friendly disinfection methods is essential to address the risks posed by antibiotic-resistant bacteria and to ensure safe reuse of water for irrigation. In this study, we report the synthesis of the metal-organic framework (MOF) Universidad Pablo de Olavide-3 (UPO-3) via a mechanochemical approach, a scalable and sustainable method compared to traditional solvothermal synthesis. The resulting UPO-3/H2O2 system exhibits robust photocatalytic properties under visible light, achieving effective and broad-spectrum antibacterial activity. The disinfection efficiency of the catalyst was evaluated against Escherichia coli as a model of microbial pathogen in two saline matrices, considering the key parameters of the heterogeneous photo-Fenton process, including catalyst dosage, initial H2O2 concentration, and light irradiation. Notably, it inactivated two important virulent and antibiotic-resistant bacterial pathogens (Staphylococcus aureus and Pseudomonas aeruginosa). Furthermore, UPO-3 shows exceptional performance under real-world conditions, such as river water disinfection, achieving >5-log reduction of E. coli, fulfilling a critical criterion for Class A water reuse under Regulation (EU) 2020/741. These results highlight UPO-3 as a versatile and sustainable solution for water reuse, addressing water scarcity and advancing efforts to achieve United Nations Sustainable Development Goal 6.
KW - Water reuse
KW - Antibiotic-resistant bacteria
KW - Water disinfection
KW - Mechanochemical synthesis
KW - Metal organic framework
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-639766
DO - https://doi.org/10.1016/j.chemosphere.2025.144610
SN - 0045-6535
VL - 386
SP - 1
EP - 11
PB - Elsevier Ltd.
AN - OPUS4-63976
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Kricheldorf, Hans R.
A1 - Weidner, Steffen
T1 - Polymerization of L‐Lactide Catalyzed by Metal Acetylacetonate Complexes
N2 - ABSTRACTRing‐opening polymerizations (ROPs) of l‐lactide (LA) were performed at 120°C, 140°C, 150°C, and 180°C in bulk catalyzed by acetylacetonate (acac) complexes of manganese(II), nickel(II), copper(II), zirconium(IV), dibutyltin(IV), and vanadyl(V). These experiments revealed that only the acac complexes of Zr and Bu2Sn were reactive enough to enable quantitative polymerization within a few hours. Further ROPs with Bu2Sn(acac)2 and Zr(acac)4 showed that Bu2Sn(acac)2 had a slightly lower reactivity than the Zr complex. The ROPs catalyzed with Zr(acac)4 yielded number average molecular weights (Mn) up to 70,000 g mol−1. The matrix‐assisted laser desorption/ionization time‐of‐flight (MALDI‐TOF) mass spectra indicated an exclusive formation of cycles in the mass range of up to m/z 13,000 for Zr(acac)4 and up to m/z 18,000 for Bu2Sn(acac)2. Unusually high melting temperatures (187°C–192°C) were also achieved along with high crystallinities. Furthermore, four lactide/glycolide copolymerizations catalyzed by Zr(acac)4 were performed, and the topology and the extent of transesterification were characterized by MALDI‐TOF mass spectrometry and 13C NMR spectroscopy.
KW - MALDI-TOF MS
KW - Polycondensation
KW - Acetylacetonate
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-639754
DO - https://doi.org/10.1002/pol.20250788
SN - 2642-4150
SP - 1
EP - 9
PB - Wiley Periodicals LLC.
AN - OPUS4-63975
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Kricheldorf, Hans R.
A1 - Weidner, Steffen
T1 - Zwitterionic polymerization of glycolide catalyzed by pyridine
N2 - The usefulness of various N- and P-based catalysts for syntheses of cyclic polyglycolide via zwitterionic polymerization of glycolide was examined. Most catalysts produced discolored, largely insoluble polyglycolides consisting of cycles and unidentified byproducts. Soluble, cyclic polyglycolides were obtained using neat pyridine as catalyst at 120 °C, 100 °C, 80 °C, and even at 60 °C. The number-average molecular weights were extremely low and depended slightly on the glycolide-to-pyridine ratio. Three different mass distributions of the cycles were detected by mass spectrometry, depending on the reaction conditions. The cyclic polyglycolides were also characterized by differential scanning calorimetry (DSC) and small-angle X-ray scattering (SAXS) measurements. The SAXS data in combination with the mass spectra indicate that the majority of the cycles form extended-ring crystallites
KW - MALDI-TOF MS
KW - Polylactide
KW - Polymerization
KW - Zitterions
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-639748
DO - https://doi.org/10.1039/d5py00762c
SN - 1759-9954
SP - 1
EP - 9
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-63974
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Kolmangadi, Mohamed A.
A1 - Raab, A. R.
A1 - Szymoniak, Paulina
A1 - Li, Z.
A1 - Huber, P.
A1 - Laschat, S.
A1 - Schönhals, Andreas
T1 - Molecular mobility and electrical conductivity of amino acid-based (DOPA) ionic liquid crystals in the bulk state and nanoconfinement
N2 - This study explores the molecular mobility, phase behavior, and electrical conductivity of dihydroxyphenylalanine-based ionic liquid crystals (DOPAn, with alkyl side chains n = 12, 14, 16) featuring cyclic guanidiniumchloride headgroups, in both bulk and nanoconfined states. Using broadband dielectric spectroscopy, differential scanning calorimetry, and fast scanning calorimetry, the research uncovers a complex interplay between molecular structure, self-assembly, and molecular mobility. In bulk, DOPAn shows a phase sequence from plastic crystalline to hexagonal columnar and isotropic phases, driven by superdisc formation and columnar organization. Multiple relaxation processes are identified: localized side-chain dynamics (γ-relaxation), ionic headgroup or core motions (α1-relaxation), and cooperative alkyl domain fluctuations (α2-relaxation). Conductivity decreases with increasing side chain length. Under nanoconfinement in anodic aluminum oxide membranes, phase behavior changes: the Colh–Iso transition is suppressed, and a new α3-relaxation appears, linked to dynamics in an adsorbed interfacial layer. DC conductivity drops by up to four orders of magnitude due to confinement effects, altered molecular orientation, and phase transitions—especially the emergence of a nematic-like state in DOPA16. These findings highlight the importance of molecular design, pore geometry, and surface chemistry in tuning ionic liquid crystal properties for advanced applications in nanofluidics, ion transport, and responsive materials.
KW - Ionic Liquid Crystals
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-639657
DO - https://doi.org/10.1039/d5cp02406d
SN - 1463-9084
SP - 1
EP - 17
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-63965
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Altmann, Korinna
A1 - Wimmer, Lukas
A1 - Alcolea-Rodriguez, Victor
A1 - Waniek, Tassilo
A1 - Wachtendorf, Volker
A1 - Matzdorf, Kay
A1 - Ciornii, Dmitri
A1 - Fengler, Petra
A1 - Milczewski, Frank
A1 - Otazo-Aseguinolaza, Itziar
A1 - Ferrer, Manuel
A1 - Bañares, Miguel A.
A1 - Portela, Raquel
A1 - Dailey, Lea Ann
T1 - Quality-by-design and current good practices for the production of test and reference materials for micro- and nano-plastic research
N2 - Understanding the environmental and human health impacts of micro- and nanoplastic pollutants is currently a high priority, stimulating intensive methodological research work in the areas of sampling, sample preparation and detection as well as intensive monitoring and testing. It is challenging to identify and quantify microplastics in complex organic matrices and concepts for nanoplastic detection are still in their infancy. All analytical techniques employed in studying micro- and nanoplastics require suitable reference materials for validation measurements, with requirements as diverse as the analytical tools used, ranging from different polymer types, size distributions and shapes of the material to the concentrations employed in different experimental set ups (ng to g amounts). The aim of this manuscript is to outline current good practices for small-scale laboratory production and characterization of suitable test and reference materials. The focus is placed on top-downfragmentation methods as well as bottom-up precipitation methods. Examples using polyethylene, polypropylene, polystyrene and polyethylene terephthalate with size distribution classes of mainly 10–1000, 1–10 and <1 μm particles will be provided. Experiences and suggestions on how to produce well-characterized micro- and nano-plastics for internal research needs will ensure that studies using the materials have robust and informative outcomes.
KW - Mmicroplastics
KW - Nanoplastics
KW - Reference materials
KW - Standard validation method
PY - 2025
DO - https://doi.org/10.1016/j.jhazmat.2025.139595
SN - 0304-3894
VL - 497
SP - 1
EP - 20
PB - Elsevier B.V.
AN - OPUS4-63958
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -