TY - JOUR
A1 - Wimmer, L
A1 - Hoang, M V N
A1 - Schwarzinger, J
A1 - Jovanovic, V
A1 - Adelkovic, B
A1 - Velickovic, T C
A1 - Meisel, T C
A1 - Waniek, T
A1 - Weimann, Christiane
A1 - Altmann, Korinna
A1 - Dailey, L A
T1 - A quality-by-design inspired approach to develop PET and PP nanoplastic test materials for use in in vitro and in vivo biological assays
N2 - Micro- and nanoplastics have become environmental pollutants of concern, receiving increased attention from consumers, scientists, and policymakers. The lack of knowledge about possible impacts on wildlife and human health requires further research, for which well-characterized testmaterials are needed. A quality-bydesign (QbD) driven approachwas used to produce sterile, endotoxinmonitored nanoplastics of polyethylene terephthalate (PET) and polypropylene (PP) with a size fraction of >90% below 1 μm and high yield of >90%. Glycerol was used as a versatile and biocompatible liquid storage medium which requires no further exogenous dispersing agent andmaintained colloidal stability, sterility (0 CFU mL−1), and low endotoxin levels (<0.1 EU mL−1) for more than one year of storage at room temperature. Further, the glycerol vehicle showed no biological effect on the tested human bronchial cell line Calu-3 up to 0.8% (w/v). Given the concentration of 40 mg g−1 nanoplastics in the glycerol stock, this corresponds to a nanoplastic concentration of 320 μg mL−1. The surfactant-free nanoplastics are dispersible in bio-relevant media from the glycerol stock without changing size characteristics and are suitable for in vitro and in vivo research.
KW - Microplastics
KW - Reference materials
KW - Nanoplastics
KW - Polymer 3R
KW - Glycerol
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-629934
DO - https://doi.org/10.1039/D4EN01186D
SN - 2051-8161
VL - 12
IS - 5
SP - 2667
EP - 2686
PB - Royal Society of Chemistry
CY - Cambridge
AN - OPUS4-62993
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Ciornii, Dmitri
T1 - Identification of toxicologically relevant functional groups on micro- and nanoplastic particles’ surface by means of X-Ray photoelectron spectroscopy
N2 - Microplastic and nanoplastic particles (MNP) are spread all over the world in various types, shapes and sizes making it very challenging to accurately analyse them. Each sampling procedure, sample preparation method and detection technique needs suitable reference materials to validate the method for accurate results. Furthermore, the effects of these MNPs should be evaluated by risk and hazard assessment with test particles close to reality. To better understand MNP behavior and aid in clarification of their interactions with organisms, we produced several MNP materials by top-down procedure and characterized their properties. Since surface properties mostly determine particles’ toxicity, the aim of the present study was to determine which functional groups are present on MNPs and how the surface can be affected by the production process and particle’s environment.
T2 - SETAC 34th Meeting
CY - Seville, Spain
DA - 05.05.2024
KW - Microplastics
KW - Nanoplastics
KW - Polypropylene
KW - XPS
KW - SEM
PY - 2024
AN - OPUS4-60037
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Tscheuschner, Georg
A1 - Ponader, Marco
A1 - Raab, Christopher
A1 - Weider, Prisca S.
A1 - Hartfiel, Reni
A1 - Kaufmann, Jan Ole
A1 - Völzke, Jule L.
A1 - Bosc-Bierne, Gaby
A1 - Prinz, Carsten
A1 - Schwaar, T.
A1 - Andrle, Paul
A1 - Bäßler, Henriette
A1 - Nguyen, Khoa
A1 - Zhu, Y.
A1 - Mey, A. S. J. S.
A1 - Mostafa, A.
A1 - Bald, I.
A1 - Weller, Michael G.
T1 - Efficient Purification of Cowpea Chlorotic Mottle Virus by a Novel Peptide Aptamer
N2 - The cowpea chlorotic mottle virus (CCMV) is a plant virus explored as a nanotechnological platform. The robust self-assembly mechanism of its capsid protein allows for drug encapsulation and targeted delivery. Additionally, the capsid nanoparticle can be used as a programmable platform to display different molecular moieties. In view of future applications, efficient production and purification of plant viruses are key steps. In established protocols, the need for ultracentrifugation is a significant limitation due to cost, difficult scalability, and safety issues. In addition, the purity of the final virus isolate often remains unclear. Here, an advanced protocol for the purification of the CCMV from infected plant tissue was developed, focusing on efficiency, economy, and final purity. The protocol involves precipitation with PEG 8000, followed by affinity extraction using a novel peptide aptamer. The efficiency of the protocol was validated using size exclusion chromatography, MALDI-TOF mass spectrometry, reversed-phase HPLC, and sandwich immunoassay. Furthermore, it was demonstrated that the final eluate of the affinity column is of exceptional purity (98.4%) determined by HPLC and detection at 220 nm. The scale-up of our proposed method seems to be straightforward, which opens the way to the large-scale production of such nanomaterials. This highly improved protocol may facilitate the use and implementation of plant viruses as nanotechnological platforms for in vitro and in vivo applications.
N2 - Das Cowpea Chlorotic Mottle Virus (CCMV) ist ein Pflanzenvirus, das als nanotechnologische Plattform erforscht wird. Der robuste Selbstorganisationsmechanismus seines Kapsidproteins ermöglicht die Verkapselung und gezielte Abgabe von Medikamenten. Darüber hinaus kann das Kapsid-Nanopartikel als programmierbare Plattform für die Präsentation verschiedener molekularer Komponenten verwendet werden. Im Hinblick auf künftige Anwendungen ist eine effiziente Produktion und Reinigung von Pflanzenviren von entscheidender Bedeutung. In etablierten Protokollen stellt die notwendige Ultrazentrifugation aufgrund von Kosten, schwieriger Skalierbarkeit und Sicherheitsaspekten eine erhebliche Einschränkung dar. Darüber hinaus bleibt die Reinheit des endgültigen Virusisolats oft unklar. Hier wurde ein fortschrittliches Protokoll für die Reinigung von CCMV aus infiziertem Pflanzengewebe entwickelt, wobei der Schwerpunkt auf Effizienz, Wirtschaftlichkeit und Reinheit lag. Das Protokoll beinhaltet eine Fällung mit Polyethylenglycol (PEG 8000), gefolgt von einer Affinitätsextraktion mit einem neuartigen Peptid-Aptamer. Die Effizienz des Protokolls wurde mithilfe von Größenausschluss-Chromatographie (SEC), MALDI-TOF-Massenspektrometrie, Umkehrphasen-HPLC und Sandwich-Immunoassay validiert. Darüber hinaus wurde nachgewiesen, dass das endgültige Eluat der Affinitätssäule eine außergewöhnliche Reinheit (98,4 %) aufweist, die durch HPLC und Detektion bei 220 nm bestimmt wurde. Die Skalierung der von uns vorgeschlagenen Methode scheint einfach zu sein, was den Weg für eine größer angelegte Produktion solcher Nanomaterialien ebnet. Dieses stark verbesserte Protokoll könnte die Verwendung und Umsetzung von Pflanzenviren als nanotechnologische Plattformen für In-vitro- und In-vivo-Anwendungen erleichtern.
KW - Affinity chromatography
KW - Nanoparticles
KW - Nanoscience
KW - Carrier protein
KW - Encapsulation
KW - Combinatorial peptide library
KW - Peptide binder
KW - Vigna unguiculata
KW - Augenbohne
KW - Schlangenbohne
KW - Pflanzenvirus
KW - Plant virus
KW - Upscaling
KW - Commercialization
KW - Reference material
KW - Nanocarrier
PY - 2023
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-572645
DO - https://doi.org/10.3390/v15030697
VL - 15
IS - 3
SP - 1
EP - 24
PB - MDPI
CY - Basel, Schweiz
AN - OPUS4-57264
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Go, Eun Sul
A1 - Hong, Eun Ji
A1 - Lee, Ji Yeong
A1 - Stolar, Tomislav
A1 - Peterson, Gregory I.
A1 - Emmerling, Franziska
A1 - Kim, Kyoungsoo
A1 - Kim, Jeung Gon
T1 - Insights into Mechanochemical Solid-State Ball-Milling Reaction: Monitoring Transition from Heterogeneous to Homogeneous Conditions
N2 - As mechanochemical synthesis has advanced significantly, there has been intense interest in understanding the underlying mechanisms of these reactions. Given that many mechanochemical processes are conducted in the solid-state without solvation yet sometimes yield faster reactions than those in solution, we sought to address the following question: Are mechanochemical reactions homo- or heterogeneous? To investigate, we employed a model system involving the mixing and copolymerization of l-lactide (LLA) and d-lactide (DLA), monitored through powder X-ray diffraction (PXRD), nuclear magnetic resonance, and differential scanning calorimetry. In situ and ex situ PXRD analyses of the mixture of LLA and DLA showed that vibratory ball milling rapidly transformed the initially heterogeneous lactide mixture into a homogeneous phase within one min due to collisions between the balls and the jar. By varying the milling conditions, we were able to regulate the level of mixing, which subsequently influenced the copolymerization outcomes. In the solid-state ball-milling copolymerization of LLA and DLA in the presence of a catalyst and initiator, multiblock copolymers of poly(l-lactic acid) and poly(d-lactic acid) were formed within one min during the early stage of the reaction, when incomplete mixing of the monomers led to a process governed by phase heterogeneity. In contrast, prolonged polymerization promoted conditions approaching homogeneity, ultimately yielding atactic poly(lactic acid). This transition from heterogeneous to homogeneous reactions is a distinctive feature compared to conventional homogeneous reactions, potentially leading to mechano-exclusive reaction designs.
KW - Mechanochemistry
KW - Ball-milling
KW - Homogeneous reaction
KW - Heterogeneous reaction
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-638008
DO - https://doi.org/10.1021/jacsau.5c00322
SN - 2691-3704
VL - 5
IS - 6
SP - 2720
EP - 2727
PB - American Chemical Society (ACS)
AN - OPUS4-63800
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Karafiludis, Stephanos
A1 - Scoppola, E.
A1 - Wolf, S.E.
A1 - Kochovski, Z.
A1 - Matzdorff, D.
A1 - Van Driessche, A. E. S.
A1 - Hövelmann, J.
A1 - Emmerling, Franziska
A1 - Stawski, Tomasz M.
T1 - Evidence for liquid-liquid phase separation during the early stages of Mg-struvite formation
N2 - The precipitation of struvite, a magnesium ammonium phosphate hexahydrate (MgNH₄PO₄ · 6H₂O) mineral, from wastewater is a promising method for recovering phosphorous. While this process is commonly used in engineered environments, our understanding of the underlying mechanisms responsible for the formation of struvite crystals remains limited. Specifically, indirect evidence suggests the involvement of an amorphous precursor and the occurrence of multi-step processes in struvite formation, which would indicate non-classical paths of nucleation and crystallization. In this study, we use synchrotron-based in situ x-ray scattering complemented by cryogenic transmission electron microscopy to obtain new insights from the earliest stages of struvite formation. The holistic scattering data captured the structure of an entire assembly in a time-resolved manner. The structural features comprise the aqueous medium, the growing struvite crystals, and any potential heterogeneities or complex entities. By analysing the scattering data, we found that the onset of crystallization causes a perturbation in the structure of the surrounding aqueous medium. This perturbation is characterized by the occurrence and evolution of Ornstein-Zernike fluctuations on a scale of about 1 nm, suggesting a non-classical nature of the system. We interpret this phenomenon as a liquid-liquid phase separation, which gives rise to the formation of the amorphous precursor phase preceding actual crystal growth of struvite. Our microscopy results confirm that the formation of Mg-struvite includes a short-lived amorphous phase, lasting >10 s.
KW - Physical and theoretical chemistry
KW - Non-classical crystallization
KW - Struvite
KW - Liquid-liquid-phase-separation
KW - Nucleation
KW - Crystallization
KW - In-situ scattering
PY - 2023
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-584766
DO - https://doi.org/10.1063/5.0166278
SN - 1089-7690
VL - 159
IS - 13
SP - 1
EP - 12
PB - AIP Publishing
CY - Woodbury, NY
AN - OPUS4-58476
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Heinekamp, Christian
A1 - Kneiske, Sönke
A1 - de Oliveira Guilherme Buzanich, Ana
A1 - Ahrens, Mike
A1 - Braun, Thomas
A1 - Emmerling, Franziska
T1 - A fluorolytic sol-gel route to access an amorphous Zr fluoride catalyst: A useful tool for C-F bond activation
N2 - A route to a ZrF4 catalyst active in room temperature Friedel–Crafts and dehydrofluorination reactions was developed via a fluorolytic sol–gel route, which was followed by a postfluorination step using a stream of CHClF2. The behaviour of different Zr(IV) precursors in a sol–gel reaction with anhydrous isopropanol/HF solution was investigated. The subsequent post-fluorination step was optimised in its temperature ramp and confirmed the necessity of a fluorination of the generated xerogels to obtain catalytic activity. The process is discussed in the context of the analysis of the materials using Brunauer–Emmett–Teller analysis (BET), powder X-ray diffraction (XRD), infrared spectroscopy (IR), thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). The local structure of the amorphous catalyst was elucidated by extended X-ray absorption fine structure spectroscopy (EXAFS).
KW - Catalysis
KW - Heterogeneous catalysis
KW - C-F bond activation
KW - Postfluorination
PY - 2024
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-593433
DO - https://doi.org/10.1039/D3CY01439H
SN - 2044-4761
SP - 1
EP - 8
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-59343
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Costa, Elena
A1 - Climent Terol, Estela
A1 - Gawlitza, Kornelia
A1 - Wan, Wei
A1 - Weller, Michael G.
A1 - Rurack, Knut
T1 - Optimization of analytical assay performance of antibody-gated indicator-releasing mesoporous silica particles
N2 - Antibody-gated indicator delivery (gAID) systems based on mesoporous silica nano- and microparticle scaffolds are a promising class of materials for the sensitive chemical detection of small-molecule analytes in simple test formats such as lateral flow assays (LFAs) or microfluidic chips. Their architecture is reminiscent of drug delivery systems, only that reporter molecules instead of drugs are stored in the voids of a porous host particle. In addition, the pores are closed with macromolecular “caps” through a tailored “gatekeeping” recognition chemistry so that the caps are opened when an analyte has reacted with a “gatekeeper”. The subsequent uncapping leads to a release of a large number of indicator molecules, endowing the system with signal amplification features. Particular benefits of such systems are their modularity and adaptability. With the example of the immunochemical detection of type-I pyrethroids by fluorescent dye-releasing gAID systems, the influence of several tuning modes on the optimisation of such hybrid sensory materials is introduced here. In particular, different mesoporous silica supports (from nano- and microparticles to platelets and short fibres), different functionalisation routes and different loading sequences were assessed. The materials’ performances were evaluated by studying their temporal response behaviour and detection sensitivity, including the tightness of pore closure (through the amount of blank release in the absence of analyte) and the release kinetics. Our results indicate that the better the paratope-accommodating Fab region of the antibody “cap” fits into the host material's pore opening, the better the closing/opening mechanism can be controlled. Because such materials are well-suited for LFAs, performance assessment included a test-strip format besides conventional assays in suspension. In combination with dyes as indicators and smartphones for read-out, simple analytical tests for use by untrained personnel directly at a point-of-need such as an aeroplane cabin can be devised, allowing for sensitivities down to the μg kg−1 range in <5 min with case-required selectivities.
KW - Antibody-gated indicator delivery
KW - Lateral flow assay
KW - SBA-15
KW - SBA-16
KW - Type-I pyrethroids
KW - Phenothrin
KW - Permethrin
KW - Etofenprox
KW - Amplification
KW - Biosensors
KW - Immunoassays
KW - Mesoporous particles
KW - Optical detection
PY - 2020
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-517053
DO - https://doi.org/10.1039/d0tb00371a
VL - 8
IS - 22
SP - 4950
EP - 4961
PB - Royal Society of Chemistry
AN - OPUS4-51705
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 - 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 - 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 - Dudziak, Mateusz
A1 - Topolniak, Ievgeniia
A1 - Silbernagl, Dorothee
A1 - Altmann, Korinna
A1 - Sturm, Heinz
T1 - Long-time behavior of surface properties of microstructures fabricated by multiphoton lithography
N2 - The multiphoton lithography (MPL) technique represents the future of 3D microprinting, enabling the production of complex microscale objects with high precision. Although the MPL fabrication parameters are widely evaluated and discussed, not much attention has been given to the microscopic properties of 3D objects with respect to their surface properties and time-dependent stability. These properties are of crucial importance when it comes to the safe and durable use of these structures in biomedical applications. In this work, we investigate the surface properties of the MPL-produced SZ2080 polymeric microstructures with regard to the physical aging processes during the post-production stage. The influence of aging on the polymeric microstructures was investigated by means of Atomic Force Microscopy (AFM) and X-ray Photoelectron Spectroscopy (XPS). As a result, a time-dependent change in Young’s Modulus, plastic deformation, and adhesion and their correlation to the development in chemical composition of the surface of MPL-microstructures are evaluated. The results presented here are valuable for the application of MPL-fabricated 3D objects in general, but especially in medical technology as they give detailed information of the physical and chemical time-dependent dynamic behavior of MPL-printed surfaces and thus their suitability and performance in biological systems.
KW - Multiphoton lithography
KW - Additive manufacturing
KW - Microfabrication
KW - SZ2080 negative photo-resist
KW - Young´s modulus
KW - Aging
KW - Surface properties
KW - X-ray photoelectron spectroscopy
KW - Atomic force microscopy
KW - Force-distance-curve
PY - 2021
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-542166
DO - https://doi.org/10.3390/nano11123285
SN - 2079-4991
VL - 11
IS - 12
SP - 1
EP - 12
PB - MDPI
CY - Basel
AN - OPUS4-54216
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Ciornii, Dmitri
A1 - Hodoroaba, Vasile-Dan
A1 - Wachtendorf, Volker
A1 - Fengler, Petra
A1 - Altmann, Korinna
T1 - Interlaboratory Comparison Reveals State of the Art in Microplastic Detection and Quantification Methods
N2 - In this study, we investigate the current accuracy of widely used microplastic (MP) detection methods through an interlaboratory comparison (ILC) involving ISO-approved techniques. The ILC was organized under the prestandardization platform of VAMAS (Versailles Project on Advanced Materials and Standards) and gathered a large number (84) of analytical laboratories across the globe. The aim of this ILC was (i) to test and to compare two thermo-analytical and three spectroscopical methods with respect to their suitability to identify and quantify microplastics in a water-soluble matrix and (ii) to test the suitability of the microplastic test materials to be used in ILCs. Two reference materials (RMs), polyethylene terephthalate (PET) and polyethylene (PE) as powders with rough size ranges between 10 and 200 μm, were used to press tablets for the ILC. The following parameters had to be assessed: polymer identity, mass fraction, particle number concentration, and particle size distribution. The reproducibility, SR, in thermo-analytical experiments ranged from 62%−117% (for PE) and 45.9%−62% (for PET). In spectroscopical experiments, the SR varied between 121% and 129% (for PE) and 64% and 70% (for PET). Tablet dissolution turned out to be a very challenging step and should be optimized. Based on the knowledge gained, development of guidance for improved tablet filtration is in progress. Further, in this study, we discuss the main sources of uncertainties that need to be considered and minimized for preparation of standardized protocols for future measurements with higher accuracy.
KW - Microplastics
KW - Interlaboratory comparison
KW - PlasticsFatE
KW - PET
KW - PE
KW - Reference materials
KW - VAMAS
KW - Thermo-analytical methods
KW - Spectroscopical methods
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-630462
DO - https://doi.org/10.1021/acs.analchem.4c05403
SN - 1520-6882
VL - 97
SP - 8719
EP - 8728
PB - ACS Publications
AN - OPUS4-63046
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 - 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 - 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 - GEN
A1 - Prinz, Carsten
A1 - Zimathies, Annett
A1 - Emmerling, Franziska
T1 - Experimental raw data sets associated with certified reference material BAM-P114 (titanium dioxide) for comparison of nitrogen and argon sorption, available in the universal adsorption information format (AIF)
N2 - These data sets serve as models for calculating the specific surface area (BET method) using gas sorption in accordance with ISO 9277.
The present measurements were carried out with nitrogen at 77 Kelvin and argon at 87 Kelvin.
It is recommended to use the following requirements for the molecular cross-sectional area:
Nitrogen: 0.1620 nm²
Argon: 0.1420 nm²
Expected specific surface area for nitrogen (BET): 24 to 25 m²/g
Expected specific surface area for argon (BET): 20 m²/g
Titanium dioxides certified with nitrogen sorption and additionally measured with argon for research purposes were used as sample material.
The resulting data sets are intended to serve as comparative data for own measurements and show the differences in sorption behaviour and evaluations between nitrogen and argon.
These data are stored in the universal AIF format (adsorption information format), which allows flexible use of the data.
KW - Physisorption
KW - Specific surface area
KW - AIF
KW - Argon
KW - Nitrogen
PY - 2024
DO - https://doi.org/10.5281/zenodo.13283291
PB - Zenodo
CY - Geneva
AN - OPUS4-60782
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Pauw, Brian Richard
T1 - NeXus at the core of the HExX-lab
N2 - Through bottom-up, comprehensive digitalisation of all aspects of an experiment, the HEX-lab improves the trustworthiness (traceability, reproducibility, quality) of scientific findings.
The five main parts that make up a materials science experiment, i.e. Sample preparation, Measurements, Processing, Analysis, and Interpretation, each have been addressed in thorough and unique ways in this lab, building up a foundation for a wide range of materials science collaborations. Improvements span the spectrum.
Hardware developments include new sample environments and stages, such as grazing incidence motion towers, electrochemistry cells and flow-through holders, electronic components such as safety interlocks and multipurpose I/O controllers, and liquid handling systems such as coolant flow cross-over systems.
Software developments include:
1) a new comprehensive control system operating on both the RoWaN as well as the MOUSE allowing for full Python control and sequencing of all experimentation,
2) Automated scripts for instrument optimization, sample alignments and measurements,
3) revamped data pipelines and analysis software, standalone or launched as part of operations sequencing dashboards on servers, and
4) meticulously structured archival datafiles, fully documenting sample preparation, measurements, processing and analyses. These allow for holistic databases and dashboards to be constructed to investigate the links between synthesis parameters and resulting morphology.
This presentation will highlight some of the tools and techniques developed and available in the HEX-lab over the years, from sample environments to overarching experiment and data organisation structures.
T2 - Materials Science Core Facility Synergy Forum 2025
CY - Bremen, Germany
DA - 26.02.2025
KW - Digitalization
KW - Automation
KW - HDF5
KW - Traceability
KW - Data stewardship
KW - Lab automation
KW - Holistic science
KW - Methodology
PY - 2025
AN - OPUS4-62676
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Bresch, Harald
T1 - Nano and Advanced Materials - Competences at BAM and perspectives
N2 - This presentation gives an overview about the competencies and the characterization possibilities of nanoparticles at BAT, based on this the development of the OECD TG 125 at BAM. It further describes research activities at BAM concerning the characterization of nanoparticles and the way to the digital representation of these characterization possibilities. It concludes with the challenges of a digital product passport (DPP) for nanomaterial based products and the need of a digital materials passport (DMP). Finally, the activities of BAM are presented which address the former mentioned challenges from ESRP and DPP.
T2 - Austausch Helmholtz Hereon / Digipass & BAM
CY - Berlin, Germany
DA - 07.07.2025
KW - Nanomaterials
KW - ESPR
KW - DPP
KW - Nano
KW - Advanced Materials
PY - 2025
AN - OPUS4-64974
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
T1 - DACHS/MOFs/AutoMOFs_3/Synthesis
N2 - The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations. DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters.
DACHS_MOFs is simultaneously used to test the DACHS principles.
This upload contain synthesis data from AutoMOFs_3 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample.
KW - Synthesis
KW - Automation
KW - Traceability
KW - Procedure
PY - 2024
DO - https://doi.org/10.5281/zenodo.11237815
PB - Zenodo
CY - Geneva
AN - OPUS4-60633
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Stawski, Tomasz
A1 - Smales, Glen Jacob
A1 - Scoppola, E.
A1 - Jha, D.
A1 - Morales, L. F. G.
A1 - Moya, A.
A1 - Wirth, R.
A1 - Pauw, Brian Richard
A1 - Emmerling, Franziska
A1 - Van Driessche, A. E. S.
T1 - Seeds of imperfection rule the mesocrystalline disorder in natural anhydrite single crystals
N2 - In recent years, we have come to appreciate the astounding intricacies associated with the formation of minerals from ions in aqueous solutions. In this context, a number of studies have revealed that the nucleation of calcium sulfate systems occurs nonclassically, involving the aggregation and reorganization of nanosized prenucleation species. In recent work, we have shown that this particle-mediated nucleation pathway is actually imprinted in the resultant micrometer-sized CaSO4 crystals. This property of CaSO4 minerals provides us with the unique opportunity to search for evidence of nonclassical nucleation pathways in geological environments.
In particular, we focused on large anhydrite Crystals extracted from the Naica Mine in Mexico. We were able to shed light on this mineral's growth history by mapping defects at different length scales. Based on this, we argue that the nanoscale misalignment of the structural subunits, observed in the initial calcium sulfate crystal seeds, propagates through different length scales both in morphological, as well as in strictly crystallographic aspects, eventually causing the formation of large mesostructured single crystals of anhydrite. Hence, the nonclassical nucleation mechanism introduces a “seed of imperfection,” which leads to a macroscopic “single” crystal whose fragments do not fit together at different length scales in a self-similar manner. Consequently, anisotropic voids of various sizes are formed with very welldefined walls/edges. However, at the same time, the material retains in part its single crystal nature.
KW - Calcium sulfate
KW - Anhydrite
KW - Mesocrystal
KW - Nucleation
KW - Naica
PY - 2021
DO - https://doi.org/10.1073/pnas.2111213118
SN - 0027-8424
VL - 118
IS - 48
SP - 1
EP - 11
PB - National Academy of Sciences (USA)
CY - Washington
AN - OPUS4-53820
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 -
TY - INPR
A1 - Pauw, Brian Richard
A1 - Laskina, Sofya
A1 - Naik, Aakash
A1 - Smales, Glen Jacob
A1 - George, Janine
A1 - Breßler, Ingo
A1 - Benner, Philipp
T1 - "Ultima Ratio": Simulating wide-range X-ray scattering and diffraction
N2 - We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is on the same scale as the scattering intensity, may offer a novel pathway for determining the degree of crystallinity.
The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from Q < 0.01 1/nm up to Q < 150 1/nm, with a resolution of 0.16 Angstrom. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to 8000^3 voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-Q behaviour. The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder. While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts.
KW - X-ray
KW - Simulation
KW - 3D Fourier Transform
KW - High resolution
KW - XRD
KW - SAXS
KW - PDF
KW - Total scattering
KW - X-ray scattering
KW - Metal organic framework
KW - Electron density map
KW - FFT
PY - 2023
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-572067
DO - https://doi.org/10.48550/arXiv.2303.13435
VL - Cornell University
SP - 1
EP - 12
PB - Ithaca, NY
AN - OPUS4-57206
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Hörmann, Anja Franziska
T1 - Next Level Grazing Incidence, Part I: Standardization of Calibration and Alignment for Grazing Incidence Small-Angle (X-ray) Scattering
N2 - We present initial results of our survey on grazing incidence methods which focuses on hardware, software, sample alignment and instrument calibration. We illustrate both sample alignment and sample-to-detector distance calibration with data recorded at the MOUSE and conclude with promising results from our Bayesian beam optimization procedure based on Gaussian Process regression.
T2 - XIX edition of the International Small-Angle Scattering Conference (SAS2024)
CY - Taipei, Taiwan
DA - 04.11.2024
KW - Standardisation
KW - Grazing incidence
KW - Sample alignment
KW - Instrument calibration
PY - 2024
AN - OPUS4-62775
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Ciornii, Dmitri
T1 - Getting reliable data on microplastic detection methods by means of ILC
N2 - There is an urgent demand for reliable data on microplastic analysis, particularly on its physico-chemical properties as well as validated methodology to obtain such data. Through interlaboratory comparisons (ILCs) it becomes possible to assess accuracy and precision of methods by involving many laboratories around the world. At BAM, my tasks focused around organisation of an ILC on physico-chemical characterisation of microplastic detection methods under the international pre-standardisation platform VAMAS (www.vamas.org/twa45/) as Project 2 “Development of standardized methodologies for characterisation of microplastics with microscopy and spectroscopy methods” under the Technical Working Area TWA 45 “Micro and Nano Plastics in the Environment”.
With a proud number of 84 participants this ILC is able to provide superior statistical results. Thermoanalytical (Py-GC/MS and TED-GC/MS) and vibrational (µ-IR and µ-Raman) methods were asked for identification and quantification of microplastic test samples according to mass or particle number. Preliminary results indicate which methods show a higher accuracy and precision and reveal some sample preparation ideas which work best for microplastics characterisation. At the end of the ILC an overall plausibility of the results will be assessed.
T2 - CUSP Early Career Researchers Meeting
CY - Online meeting
DA - 21.11.2023
KW - Micro- and Nanoplastics
KW - Interlaboratory comparison
KW - Microplastic reference materials
PY - 2023
AN - OPUS4-59056
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Pauw, Brian Richard
T1 - McSAS3: live demo of a Monte Carlo data analyis package for scattering studies
N2 - McSAS3 is a refactored software package for fitting large batches of (X-ray or Neutron) scattering data. It uses a Monte-Carlo acceptance-rejection algorithm to optimize model parameters - ideal for analysis of size-disperse scatterers.
The refactored code can exploit multiprocessing, traceably stores (multiple) results in the output file, and allows for re-histogramming of previous optimizations. Besides analysis of large batches, it can also be integrated in automated data processing pipelines.
The live demonstration will show how to use the software, what its limitations are, and what outcomes can look like for batches of results.
T2 - SAS Analysis Course 2023
CY - Didcot, UK
DA - 05.06.2023
KW - Scattering
KW - Software
KW - Analysis
KW - Demonstration
KW - McSAS3
KW - MOUSE
KW - Monte Carlo
KW - Automated analysis
PY - 2023
AN - OPUS4-57630
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Kohlbrecher, J.
A1 - Breßler, Ingo
T1 - SASfit 0.94.12
N2 - Small-angle scattering is an increasingly common method for characterizing particle ensembles in a wide variety of sample types and for diverse areas of application. SASfit has been one of the most comprehensive and flexible curve-fitting programs for decades, with many specialized tools for various fields.
KW - Small-angle scattering
KW - SAXS
KW - SANS
KW - Scattering pattern analysis
PY - 2023
UR - https://doi.org/10.5281/zenodo.7530357
DO - https://doi.org/10.5281/zenodo.7530356
PB - Zenodo
CY - Geneva
AN - OPUS4-57913
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Tuma, Dirk
A1 - Mady, A. H.
A1 - Baynosa, M. L.
A1 - Saad, M.
A1 - Dhakal, G.
A1 - Kim, W. K.
A1 - Shim, Jae-Jin
T1 - Morphology-engineered hollow NiTiO₃/C–Ag/Ag₃PO₄ S-scheme heterojunction photocatalyst: mechanistic insights into sunlight-driven tetracycline degradation
N2 - Tetracycline (TCH), a widely used antibiotic, persists in aquatic and terrestrial environments, posing ecological risks and accelerating antibiotic resistance. To address this, we report a hollow-structured NiTiO₃/C–Ag/Ag₃PO₄ (NT/C–AAP)
photocatalyst—the first hollow-type nickel titanate—synthesized via a self-template solvothermal route followed by photodeposition. The catalyst integrates key design strategies—hollow architecture, oxygen vacancies, carbon coating, and an S-scheme heterojunction—to optimize photocatalytic performance. The hollow structure enhances light harvesting via internal scattering, oxygen vacancies facilitate O2 adsorption and superoxide (O₂•⁻) generation, and the S-scheme heterojunction effectively suppresses electron–hole recombination while preserving strong redox potential. NT/C–AAP achieved 96% TCH degradation within 1 h and 82% mineralization in 3 h under solar light, far exceeding core–shell (18%) and aggregated (47%) NiTiO₃-based catalysts. Complete removal was realized within 40 min under 400 W visible light. The catalyst maintained 96% activity after five cycles, confirming excellent durability. Compared with previously reported NiTiO₃ photocatalysts, NT/C–AAP delivered a 50–400% performance enhancement arising from its engineered hollow structure and improved electronic properties. Mechanistic studies identified O₂•⁻ and •OH radicals as dominant species, validating the role of morphology and interface engineering in directing charge separation and redox activity. Additionally, a catalyst performance index was proposed to facilitate comparison across diverse conditions. Overall, this work introduces a novel, durable photocatalyst that links structural design to functional performance and demonstrates strong potential for practical environmental remediation.
KW - Heterojunction photocatalyst
KW - Photodegradation
KW - Tetracycline
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655946
DO - https://doi.org/10.1007/s42114-025-01600-x
SN - 2522-0128
VL - 9
IS - 2
SP - 1
EP - 19
PB - Springer Nature
CY - London
AN - OPUS4-65594
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 - Božičević, Lucija
A1 - Altmann, Korinna
A1 - Hildebrandt, Jana
A1 - Knigge, Xenia
A1 - Vrček, Valerije
A1 - Peranić, Nikolina
A1 - Kalcec, Nikolina
A1 - Vinkovic Vrcek, Ivana
T1 - Estrogenic activity of plastic nanoparticles mixture under in vitro settings
N2 - The plastic value chain, central part of modern living, caused environmental pollution and bioaccumulation of plastic nanoparticles (PNPs). Their ubiquitous presence in different environmental and biological compartments has become a serious threat to human health and ecosystems. Frequently used plastic materials such as polypropylene (PP), polystyrene (PS) and polyethylene (PE) have been detected in the form of PNPs in the food chain, soil, water and air, as well as in human feces and blood. In this study, we aimed to provide novel insights in endocrine disrupting properties of PNPs using in vitro estrogen receptor (ER) transactivation assay. The effects of PP-NPs, PE-NPs and PS-NPs and their mixture on T47D-KBluc cell line stably transfected with luciferase as reporter enzyme was evaluated by means of cytotoxicity, cellular uptake and ER activation. Tested dose range for PNPs was 0.001 – 10 mg/L. Both cellular uptake and cytotoxicity for all PNPs was found to be dose-dependent. Only the highest dose of PP-NPs and PE-NPs induced apoptosis and cell death, while PS-NPs were not cytotoxic in tested dose range. For tested concentrations, PP-NPs and PE-NPs showed significant agonistic activity on ER, while PS-NPs cannot be considered ER active. When, applied as mixture, PNP demonstrated additive toxicity effects compared to the effect of each individual PNPs. Additivity was also observed for ER agonistic effect of PNPs mixture according to the benchmark dose-addition modelling approach. This study provides missing science-based evidence on endocrine disrupting effects of PE-NPs, PP-NPs, PS-NPs and their mixtures and highlights the importance of considering unintentional, aggregate and combined exposure to different PNPs in risk management.
KW - Risk assessment
KW - Nanoplastics
KW - Estrogenic activity of plastic nanoparticles
PY - 2024
DO - https://doi.org/10.1039/D3EN00883E
SN - 2051-8153
VL - 11
IS - 5
SP - 2112
EP - 2126
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-59724
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Wegner, Karl David
T1 - One-Pot Heat-Up Synthesis of ZnSe Magic-Sized Clusters Using Thiol Ligands
N2 - The unique optoelectronic properties of semiconductor nanocrystals, also termed quantum dots (QDs), have led to many advances in optoelectronic devices, bioimaging, and biosensing. This strong potential in a wide range of applications sparked the interest for a better understanding of the QD formation mechanisms. Recent studies have shown that atomically defined, zero-dimensional magic-size clusters (MSCs) play a crucial role during the nucleation and growth of QDs. Thereby MSCs consist of discrete numbers of ions leading to narrow size distributions and thus narrow absorption peaks, which evolve in discrete steps from one stable size to the next. The formation of MSCs was found in the synthesis of II-VI and III-V QDs but only limited synthesis approaches are available for the synthesis of MSCs in single-ensemble form without coexistence of other-size QDs. These MSCs can further self-assemble into two- and three-dimensional hybrid structures using organic ligands like diamines, leading to enhanced photoluminescence properties and catalytic activities.
In this contribution, we present a synthesis strategy for the preparation of single-sized ZnSe MSCs. With a band gap of 2.7 eV and being an earth-abundant material, ZnSe QDs are interesting for light-emitting devices, blue-green lasers, photocatalysis, and fluorescence probes. In contrast to other studies, our approach is based on a one-pot heat-up synthesis and uses less toxic and dangerous zinc precursors (e.g. zinc stearate). Knowing that thiol-based ligands can alter the formation process of ZnSe QDs, we investigated the influence of 1-dodecanethiol on the ZnSe MSC formation using absorption spectroscopy, TEM, XPS, and XRD. By variation of the thiol ligand concentration and reaction temperature, we were able to synthesize two new ZnSe MSC sizes, the largest so far, by using easy-to-handle precursors.
T2 - NANOHYBRID - Hamburg Conference on Complex Nanostructures
CY - Hamburg, Germany
DA - 04.10.2022
KW - ZnSe
KW - Magic-sized cluster
KW - Nanoparticle
KW - Synthesis
KW - Nanomaterial
PY - 2022
AN - OPUS4-56193
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Ciornii, Dmitri
T1 - Micro- and Nanoplastics: from physico-chemical properties to reference products
N2 - In this presentation we demonstrate the importance of physico-chemical properties (pc) of micro- and nanoplastic particles (MNPs). These properties determine interaction between MNPs and cells or living organisms. To perform accurate experiments for acquiring pc information it is essential to develop well-characterized and understood plastic reference materials. Such reference materials can be used in interlaboratory comparisons (ILCs). BAM is organizing under VAMAS two ILCs, on micro- and nanoplastics to obtain reliable results and methodologies for pc characterization of MNPs. By gaining profound knowledge on pc properties it becomes possible to estimate the impact of MNPs on the humans and environment and therefore to translate the knowledge to the level of regulation.
T2 - CUSP early-stage researchers meeting
CY - Online meeting
DA - 08.11.2022
KW - Micro- and nanoplastics
KW - Plastic reference materials
KW - Interlaboratory Comparisons
PY - 2022
AN - OPUS4-56330
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Hoell, A.
T1 - On the usage of anomalous SAXS to analyzethe structure and composition of bimetallic nanoparticles and quantum dots
N2 - Tailor-made nanoparticles are of increasing interest in e.g. catalysis, as sensor materials, analytical assays, or can have superior photophysical properties. A major issue concerning the preparation of high-quality and functional nanoparticles is a good control of particle size, shape, polydispersity, and composition.
Small Angle X-ray Scattering (SAXS) is a non-destructive method for the analysis of nanostructures in a wide variety of materials. This method allows determining averaged structural parameters on a length scale from just above atomic sizes up to several 100 nanometers such as sizes, size distributions, volume fractions, and inner surface sizes. Moreover, anomalous Small Angle X-ray Scattering (ASAXS) exploits the anomalous dispersion of the scattering amplitudes near the X-ray absorption edges of the elements contained in the sample. These element sensitive contrast variations can be used to analyse average composition fluctuations on the nm scale. Two kinds of nanoparticles are chosen here to elaborate the advantages of ASAXS in the analysis of complex materials.
A facile and efficient methodology is developed for the thermal synthesis of size-tunable, stable, and uniform bimetallic NiCu core–shell nanoparticles (NPs) for various application in catalysis. Their diameter can be tuned in a range from 6 nm to 30 nm and the Ni:Cu ratio is adjustable in a wide range from 1:1 to 30:1. The NPs are structurally characterized by a method combination of transmission electron microscopy, anomalous small-angle X-ray scattering (ASAXS), X-ray absorption fine structure, and X-ray photoelectron spectroscopy. Here, we focus on the ASAXS method and its ability to analyses nanostructure parts and their compositions at once. As a result, a NiCu alloyed core surrounded by a Ni enriched shell and an outer NiO shell was found.
Semiconductor nanocrystals (quantum dots, QDs) are well known for their superior photophysical properties and enabled advancements in several key technologies of the 21st century and numerous technological applications like in photovoltaics, LED displays, photocatalysis, and biosensing. To achieve high photoluminescence quantum yields (PLQY) and enhanced photostability the QD core needs to be passivated by a second semiconductor, which possess a larger band gap to confine the charges within the QD core. An important parameter is thereby the lattice mismatch between the core and shell. To avoid strong lattice strain, which would alter the photophysical properties, an intermediary shell can be used as a lattice adapter between the core and the outer shell leading to core/shell/shell systems. These systems have shown to possess high PLQYs combined with a strong long-term stability and can be found in modern QLED displays. ASAXS was used here to better understand the core/shell/shell structure of InP/ZnSe/ZnS QDs to enable a correlation between their structural and photophysical properties.
T2 - IUCr - International Union of Crystallography
CY - Melbourne, Australia
DA - 22.08.2023
KW - ASAXS
KW - Quantum dot
KW - Core/shell materials
KW - Safer by design
PY - 2023
AN - OPUS4-58812
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Pauw, Brian Richard
T1 - Holistic Experimentation in the HExX-Lab
N2 - Through bottom-up, comprehensive digitalisation of all aspects of an experiment, the HEX-lab improves the trustworthiness (traceability, reproducibility, quality) of scientific findings.
The five main parts that make up a materials science experiment, i.e. Sample preparation, Measurements, Processing, Analysis, and Interpretation, each have been addressed in thorough and unique ways in this lab, building up a foundation for a wide range of materials science collaborations. Improvements span the spectrum.
Hardware developments include new sample environments and stages, such as grazing incidence motion towers, electrochemistry cells and flow-through holders, electronic components such as safety interlocks and multipurpose I/O controllers, and liquid handling systems such as coolant flow cross-over systems.
Software developments include:
1) a new comprehensive control system operating on both the RoWaN as well as the MOUSE allowing for full Python control and sequencing of all experimentation,
2) Automated scripts for instrument optimization, sample alignments and measurements,
3) revamped data pipelines and analysis software, standalone or launched as part of operations sequencing dashboards on servers, and
4) meticulously structured archival datafiles, fully documenting sample preparation, measurements, processing and analyses. These allow for holistic databases and dashboards to be constructed to investigate the links between synthesis parameters and resulting morphology.
This poster will highlight some of the tools and techniques developed and available in the HEX-lab over the years, from sample environments to overarching experiment and data organisation structures.
T2 - Materials Science Core Facility Synergy Forum 2025
CY - Bremen, Germany
DA - 26.02.2025
KW - Digitalization
KW - Holistic experiments
KW - Traceability
KW - Data provenance
PY - 2025
AN - OPUS4-62675
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Liu, Yuanbin
A1 - Zhou, Yuxing
A1 - Ademuwagun, Richard
A1 - Walterbos, Luc
A1 - George, Janine
A1 - Elliott, Stephen R.
A1 - Deringer, Volker L.
T1 - Medium-Range Structural Order in Amorphous Arsenic
N2 - Medium-range order (MRO) is a key structural feature of amorphous materials, but its origin and nature remain elusive. Here, we reveal the MRO in amorphous arsenic (a-As) using advanced atomistic simulations, based on machine-learned potentials derived using automated workflows. Our simulations accurately reproduce the experimental structure factor of a-As, especially the first sharp diffraction peak (FSDP), which is a signature of MRO. We compare and contrast the structure of a-As with that of its lighter homologue, red amorphous phosphorus (a-P): we find that a-As has a more uniform dihedral-angle distribution, and so we confirm that its structure can be thought of as a 3-fold coordinated continuous random network in first approximation, in contrast to the more molecular-cluster-like structure of a-P. The pressure-dependent structural behaviors of a-As and a-P differ as well, and the origin of the FSDP is closely correlated with the size and spatial distribution of voids in the amorphous networks. Our work provides fundamental insights into MRO in an amorphous elemental system, and more widely it illustrates the usefulness of automation for machine-learning-driven atomistic simulations.
KW - Machine Learned Interatomic Potentials
KW - Amorphous
KW - Advanced Materials
KW - Automation
KW - Digitalisation
KW - Structure-Property- Relationships
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655952
DO - https://doi.org/10.1021/jacs.5c18688
SN - 0002-7863
SP - 1
EP - 13
PB - American Chemical Society (ACS)
AN - OPUS4-65595
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Prinz, Carsten
A1 - Zimathies, Annett
A1 - Emmerling, Franziska
T1 - Experimental raw data sets associated with certified reference material BAM-P115 (titanium dioxide) for comparison of nitrogen and argon sorption, available in the universal adsorption information format (AIF)
N2 - These data sets serve as models for calculating the specific surface area (BET method) using gas sorption in accordance with ISO 9277.
The present measurements were carried out with nitrogen at 77 Kelvin and argon at 87 Kelvin.
It is recommended to use the following requirements for the molecular cross-sectional area:
Nitrogen: 0.1620 nm²
Argon: 0.1420 nm²
Expected specific surface area for nitrogen (BET): 140 to 154 m²/g
Expected specific surface area for argon (BET): 129 to 135 m²/g
Titanium dioxides certified with nitrogen sorption and additionally measured with argon for research purposes were used as sample material.
The resulting data sets are intended to serve as comparative data for own measurements and show the differences in sorption behaviour and evaluations between nitrogen and argon.
These data are stored in the universal AIF format (adsorption information format), which allows flexible use of the data.
KW - Physisorption
KW - Specific surface area
KW - AIF
KW - Argon
KW - Nitrogen
PY - 2024
DO - https://doi.org/10.5281/zenodo.13269756
PB - Zenodo
CY - Geneva
AN - OPUS4-60783
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Radnik, Jörg
T1 - Revealing surface functionalities of micro- and nanoplastic particles’ surface by means of XPS
N2 - Over the last 20 years, many researchers, politicians, and citizens themselves have become increasingly aware of the growing plastic problem of our time. Inadequate recycling concepts, collection points, and careless dumping of plastic products in the environment lead to an accumulation of plastic. External weather influences can cause these to degrade and fractionate, so that today microplastics (1-1000 µm, ISO/TR 21960:2020) [1] of different polymer materials can be detected in all parts of the world.
The precautionary principle applies to microplastics. The particles can break down further to form nanoplastics (<1 µm, ISO/TR 21960:2020) [1]. Whether microplastics or nanoplastics pose a toxicological hazard is being investigated in a variety of ways. Valid results are still pending, however, investigations into the frequency, transport, possible sinks and entry paths must be taken into account. This is why monitoring of microplastics is already required in the revision of the Drinking Water Framework Directive [2]. The same is still pending in the final version of the revision of the Waste Water Framework Directive this year, but is expected.
Nanoplastics are particularly under discussion for having a toxic effect on humans and animals, as these particles are small enough to be absorbed by cells. For targeted toxicological studies, it is important to have test and reference materials that resemble the particles found in the environment. To mimic environmental samples, these materials should also have an irregular shape and show aging at the surface, which can be detected with XPS or SEM/EDS.
BAM in collaboration with the EMPIR project "PlasticTrace" works on a reference material candidate of nano-sized polypropylene (nano-PP) [3]. The nano-PP vials were tested for homogeneity with PTA and further characterized with bulk and surface-sensitive techniques. An SEM image and a corresponding XPS spectrum are presented in Figure 1. Raman measurements as well as XPS indicate an aged surface.
T2 - ECASIA 2024
CY - Gothenburg, Sweden
DA - 09.06.2024
KW - Surface chemistry
KW - Micro- and nanoplastics
KW - X-ray Photoelectron Spectroscopy
KW - MNP production technique
PY - 2024
AN - OPUS4-60535
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - George, Janine
T1 - Robust data generation, heuristics and machine learning for materials design
N2 - Machine learning (ML) offers new routes to overcome the limitations of density functional theory (DFT) for advanced materials. We present data-generation strategies and workflows for ML interatomic potentials, including large-scale quantum-chemical bonding analysis.[1,2,3] Incorporating bonding descriptors into ML models enables prediction of phononic properties and validation of correlations between bonding strength, force constants, and thermal conductivity.[3] We introduce autoplex, an automated framework for training ML potentials, supporting general-purpose and phonon-focused workflows.[4] These developments provide a basis for fine-tuning foundation models for thermal transport at reduced cost.[5] For properties such as magnetism or synthesizability, we discuss complementary approaches, comparing ab initio methods with chemical heuristics and experimental data-driven ML models.[6,7]Our work advances scalable, accurate simulations for materials discovery.
T2 - DPG Dresden, Condensed Matter
CY - Dresden, Germany
DA - 10.03.2026
KW - Materials Design
KW - Materials Acceleration Platforms
KW - Advanced materials simulations
KW - Automation
KW - High-throughput
KW - Thermal Conductivity
KW - Chemical Bonding Analysis
KW - Phonons
KW - Amorphous Materials
PY - 2026
AN - OPUS4-65648
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Mrkwitschka, Paul
A1 - Hodoroaba, Vasile-Dan
A1 - Radnik, Jörg
T1 - XPS/HAXPES and EDS spectra with ROI
N2 - XPS/HAXPES spectra as well as EDS spectra and SEM micrographs with regions of interest. Measurement scheme included as a powerpoint presentation.
Investigated materials: Ionic liquid and commercial and lab-synthesized graphene oxide.
KW - EDX
KW - XPS
KW - Graphene Oxide
KW - Ionic Liquid
PY - 2026
DO - https://doi.org/10.5281/zenodo.18231732
PB - Zenodo
CY - Geneva
AN - OPUS4-65624
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Pauw, Brian Richard
A1 - Smales, Glen Jacob
A1 - Anker, A. S.
A1 - Annadurai, V.
A1 - Balazs, D. M.
A1 - Bienert, Ralf
A1 - Bouwman, W. G.
A1 - Breßler, Ingo
A1 - Breternitz, J.
A1 - Brok, E. S.
A1 - Bryant, G.
A1 - Clulow, A. J.
A1 - Crater, E. R.
A1 - De Geuser, F.
A1 - Del Giudice, A.
A1 - Deumer, J.
A1 - Disch, S.
A1 - Dutt, S.
A1 - Frank, K.
A1 - Fratini, E.
A1 - Garcia, P. R. A. F.
A1 - Gilbert, E. P.
A1 - Hahn, Marc Benjamin
A1 - Hallett, J.
A1 - Hohenschutz, M.
A1 - Hollamby, M.
A1 - Huband, S.
A1 - Ilavsky, J.
A1 - Jochum, J. K.
A1 - Juelsholt, M.
A1 - Mansel, B. W.
A1 - Penttilä, P.
A1 - Pittkowski, R. K.
A1 - Portale, G.
A1 - Pozzo, L. D.
A1 - Rochels, L.
A1 - Rosalie, Julian
A1 - Saloga, Patrick E. J.
A1 - Seibt, S.
A1 - Smith, A. J.
A1 - Smith, G. N.
A1 - Spiering, G. A.
A1 - Stawski, Tomasz M.
A1 - Taché, O.
A1 - Thünemann, Andreas
A1 - Toth, K.
A1 - Whitten, A. E.
A1 - Wuttke, J.
T1 - The human factor - Results of a small-angle scattering data analysis round robin
N2 - A round-robin study has been carried out to estimate the impact of the human element in small-angle scattering data analysis. Four corrected datasets were provided to participants ready for analysis. All datasets were measured on samples containing spherical scatterers, with two datasets in dilute dispersions and two from powders. Most of the 46 participants correctly identified the number of populations in the dilute dispersions, with half of the population mean entries within 1.5% and half of the population width entries within 40%. Due to the added complexity of the structure factor, far fewer people submitted answers on the powder datasets. For those that did, half of the entries for the means and widths were within 44 and 86%, respectively. This round-robin experiment highlights several causes for the discrepancies, for which solutions are proposed.
KW - Round Robin
KW - Data analysis
KW - Small-angle scattering
KW - Nanomaterials
KW - Interlaboratory comparability
KW - Nanostructure quantification
KW - Methodology
KW - MOUSE
PY - 2023
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-587091
DO - https://doi.org/10.1107/S1600576723008324
SN - 1600-5767
VL - 56
IS - 6
SP - 1618
EP - 1629
PB - Wiley-Blackwell
CY - Oxford
AN - OPUS4-58709
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - INPR
A1 - Pauw, Brian Richard
A1 - Smales, Glen Jacob
A1 - Anker, A. S.
A1 - Balazs, D. M.
A1 - Beyer, F. L.
A1 - Bienert, Ralf
A1 - Bouwman, W. G.
A1 - Breßler, Ingo
A1 - Breternitz, J.
A1 - Brok, E. S.
A1 - Bryant, G.
A1 - Clulow, A. J.
A1 - Crater, E. R.
A1 - De Geuser, F.
A1 - Giudice, A. D.
A1 - Deumer, J.
A1 - Disch, S.
A1 - Dutt, S.
A1 - Frank, K.
A1 - Fratini, E.
A1 - Gilbert, E. P.
A1 - Hahn, Marc Benjamin
A1 - Hallett, J.
A1 - Hohenschutz, Max
A1 - Hollamby, M. J.
A1 - Huband, S.
A1 - Ilavsky, J.
A1 - Jochum, J. K.
A1 - Juelsholt, M.
A1 - Mansel, B. W.
A1 - Penttilä, P.
A1 - Pittkowski, R. K.
A1 - Portale, G.
A1 - Pozzo, L. D.
A1 - Ricardo de Abreu Furtado Garcia, P.
A1 - Rochels, L.
A1 - Rosalie, Julian
A1 - Saloga, P. E. J.
A1 - Seibt, S.
A1 - Smith, A. J.
A1 - Smith, G. N.
A1 - Annadurai, V.
A1 - Spiering, G. A.
A1 - Stawski, Tomasz
A1 - Taché, O.
A1 - Thünemann, Andreas
A1 - Toth, K.
A1 - Whitten, A. E.
A1 - Wuttke, J.
T1 - The human factor - Results of a small-angle scattering data analysis round robin
N2 - A Round Robin study has been carried out to estimate the impact of the human element in small-angle scattering data analysis. Four corrected datasets were provided to participants ready for analysis. All datasets were measured on samples containing spherical scatterers, with two datasets in dilute dispersions, and two from powders.
Most of the 46 participants correctly identified the number of populations in the dilute dispersions, with half of the population mean entries within 1.5 % and half of the population width entries within 40 %, respectively. Due to the added complexity of the structure factor, much fewer people submitted answers on the powder datasets.
For those that did, half of the entries for the means and widths were within 44 % and 86 % respectively. This Round Robin experiment highlights several causes for the discrepancies, for which solutions are proposed.
KW - Round robin
KW - Sall-angle scattering
KW - Nanostructure quantification
KW - Nanostructure
KW - SAXS
KW - MOUSE
KW - X-ray scattering
KW - Size distribution
KW - Nanoparticles
PY - 2023
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-571342
DO - https://doi.org/10.48550/arXiv.2303.03772
SP - 1
EP - 23
PB - Cornell University
CY - Ithaca, NY
AN - OPUS4-57134
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Ciornii, Dmitri
T1 - Interlaboratory Comparisons – ILCs (2022-2023)
N2 - To obtain reliable data on micro- and nanoplastics (MPs, NPs) BAM (Federal Institute for Materials Research and Testing) is organizing interlaboratory comparisons (ILCs). Main focus is detection and physico-chemical characterisation. The accuracy and precision of the results of different laboratories and comparability of the results among the participants are addressed. The ILCs will be performed in the following order: i) ILC #1: Detection and Characterisation of MPs (1-1000 µm) and ii) ILC #2: Detection and Characterisation of NPs (< 1 µm).
For the ILC #1 the parameters to be analysed are: particle size distribution, shape, mass content, particle concentration, with thermoanalytic (Py-GC/MS, TED-GC/MS) and spectroscopy (µ-Raman, µ-FTIR) methods. For the ILC #2 the parameters are: particle size distribution, shape, particle concentration, with methods such as spectroscopical (Raman), Electron Microscopies (SEM, AFM), etc. Exact measurands and methods are still under discussion. BAM will provide test materials of well-known stability and homogeneity. ILC participants will include partners of the CUSP (the European research cluster to understand the health impacts of micro- and nanoplastics), and any other institutions over the world. The ILCs will take place under the international pre-standardisation platform VAMAS, new Technical Working Area 35 “Micro and Nano Plastics in the Environment” (http://www.vamas.org/twa45/).
T2 - Progressing Together: 2nd CUSP Annual Meeting at the JRC (Ispra)
CY - Ispra, Italy
DA - 08.06.2022
KW - ILC
KW - Micro- and nanoplastics
KW - VAMAS
KW - Analytical methods
PY - 2022
AN - OPUS4-55097
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
T1 - DACHS/MOFs/AutoMOFs_5/Synthesis
N2 - The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations. DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters.
DACHS_MOFs is simultaneously used to test the DACHS principles.
This upload contain synthesis data from AutoMOFs_5 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample.
KW - Automation
KW - Procedure
KW - Synthesis
KW - Traceability
PY - 2024
DO - https://doi.org/10.5281/zenodo.11237987
PB - Zenodo
CY - Geneva
AN - OPUS4-61344
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
A1 - Smales, Glen Jacob
A1 - Moeez, A.
A1 - Hörmann, Anja
A1 - Breßler, Ingo
T1 - Example configurations and test cases for the Python HDF5Translator framework.
N2 - This is a set of use examples for the HDF5Translator framework. This framework lets you translate measurement files into a different (e.g. NeXus-compatible) structure, with some optional checks and conversions on the way. For an in-depth look at what it does, there is a blog post here.
The use examples provided herein are each accompanied by the measurement data necessary to test and replicate the conversion. The README.md files in each example show the steps necessary to do the conversion for each.
We encourage those who have used or adapted one or more of these exampes to create their own conversion, to get in touch with us so we may add your example to the set.
KW - Measurement data conversion
KW - Data conversion
KW - HDF5
KW - NeXus
KW - NXsas
KW - Framework
KW - Python
PY - 2024
DO - https://doi.org/10.5281/zenodo.10925971
PB - Zenodo
CY - Geneva
AN - OPUS4-59796
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Pauw, Brian Richard
A1 - Smales, Glen Jacob
T1 - The SPONGE
N2 - This software tool is intended to calculate X-ray scattering patterns from 3D objects described by an STL file. The fundamentals and use example(s) are shown.
T2 - Better with Scattering workshop 2020
CY - BAM, Berlin, Germany
DA - 16.03.2020
KW - Small angle scattering
KW - Software
KW - Simulation
PY - 2020
AN - OPUS4-51020
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Pauw, Brian Richard
T1 - A place for everything: traceable science using metadata from syntheses and characterisation
N2 - In our laboratory, we rely heavily on automation for synthesis and measurement. Done right, automation can deliver reliable quantities of excruciatingly detailed data, produced in a reproducible and traceable way. This data then needs sorting and organising, and a good structure of metadata is a good start to long-lasting data.
This metadata collection is an essential part of our “holistic experimentation”-approach. In this approach, we try to ensure that all aspects of the experimental chain are performed to a high standard, so that experimental integrity is maintained. In other words: as a failure in one of the components of the chain can make an entire experiment worthless, we must ensure each component is done (and documented) well.
In this talk, we show how we 1) synthesise well-documented sample series, 2) apply a complete end-to-end X-ray scattering characterisation methodology to those samples, and 3) can link the data from the synthesis to the structural details obtained from the scattering experiments in a visual dashboard. Furthermore, we will show examples on how data can be organised in hierarchical structures in HDF5-based datafiles, and how this helps move towards more trustworthy, traceable science.
About the speaker: Brian Pauw is a full-stack X-ray scattering expert with over 15 years of experience in materials science. After earning a Ph.D. in Chemical Engineering from the Technical University of Denmark in 2009, Brian advanced scattering techniques at Japan’s National Institute for Materials Science before joining BAM (Federal Institute for Materials Research and Testing) in Germany as a permanent researcher.
At BAM, Brian focuses on small-angle scattering of polymers, metals, catalysts, and more – developing precise methodologies for data collection, correction, and analysis. They also lead efforts in laboratory automation, including robotic systems for reproducible sample preparation, aiming to enhance the efficiency and reliability of experimental workflows.
T2 - Helmholtz Metadata Collaboration: FAIR Friday Lecture Series
CY - Online meeting
DA - 09.05.2025
KW - Methodology
KW - X-ray scattering
KW - Traceability
KW - Data provenance
KW - Metadata
KW - Lab automation
KW - Holistic science
PY - 2025
AN - OPUS4-63078
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Pauw, Brian Richard
T1 - Glimpses of the Future : Advancing X-ray Scattering in an Automated Materials Research Laboratory
N2 - In our (dramatically understaffed) X-ray scattering laboratory, developing a systematic, holistic methodology1 let us provide scattering and diffraction information for more than 2100 samples for 200+ projects led by 120+ collaborators. Combined with automated data correction pipelines, and our analysis and simulation software, this led to more than 40 papers2 in the last 5 years with just over 2 full-time staff members.
This year, our new, modular synthesis platform has made more than 1000 additional samples for us to analyse and catalogue. By virtue of the automation, the synthesis of these samples is automatically documented in excruciating detail, preparing them for upload and exploitation in large-scale materials databases. Having developed these proof-of-concepts, we find that materials research itself is changed dramatically by automating dull tasks in a laboratory.
This talk is intended to spark ideas and invite collaborations by providing an overview of: 1) the current improvements in our wide-range X-ray scattering laboratory methodology, 2) Introduce some of our open-source analysis and simulation software, touching on scattering, diffraction and PDF, and 3) introducing our open, modular robotic platform for systematic sample preparation. Finally, the remaining bottlenecks and points of attention across all three are highlighted.
T2 - Swiss Society for Crystallography (SSCr) annual meeting
CY - Zurich, Switzerland
DA - 08.09.2023
KW - Lab automation
KW - Fourier transforms
KW - X-ray scattering
KW - Robotic synthesis
KW - Data stewardship
KW - Holistic experimental procedures
KW - MOUSE
KW - Metal-organic frameworks
KW - High-throughput measurements
PY - 2023
AN - OPUS4-58237
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Hodoroaba, Vasile-Dan
T1 - Correlative physic-chemical analysis of advanced materials and BAM’s green and zero-related advanced materials activities – Benefits and challenges by examples
N2 - Following points are presented:
- Nanomaterials BAM, as research materials & CRMs, incl pre-standardization, automated analysis & automated synthesis
- 2D-materials BAM HEurope ACCORDs approach Green Deal inspired correlative imaging based characterisation for safety profiling of 2D materials
- Sample preparation @BAM , inclusion to standards
- Thin Films @BAM as Reference Material Candidates, i) mesoporous, ii) HEA
- Substitutional,Transition Me oxides as electrocatalysts a project @BAM
- Sustainable mechanochemical reaction engineering projects @BAM.
T2 - VAMAS Workshop Advanced Materials Challenges and Standardization Needs for a Greener World
CY - Rio de Janeiro, Brazil
DA - 25.09.2024
KW - Nanomaterials
KW - Advanced materials
KW - 2D materials
KW - Sample preparation
KW - Thin films
KW - Reference materials
KW - Safety
KW - Automation
PY - 2024
AN - OPUS4-61404
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Gugin, Nikita
T1 - Advancing Industrial Mechanochemistry: Real-Time Insights for Sustainable, Solvent-Free Manufacturing
N2 - Reactive extrusion has emerged as a continuous approach for conducting mechanochemical reactions on a large scale. However, the use of this method under industrial conditions is hindered by limited understanding. In this study, we unveil the black box of reactive extrusion by employing energy-dispersive X-ray diffraction (EDXRD) to collect time- and spatially resolved in situ data. Our findings demonstrate the EDXRD method’s applicability to a range of chemical transformations and conditions associated with reactive extrusion.
T2 - Chemie-Kolloquium & IfC Science Day
CY - Berlin, Germany
DA - 22.01.2025
KW - Mechanochemistry
PY - 2025
AN - OPUS4-63801
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Pauw, Brian Richard
T1 - Synthesizing a library of 1000+ reproducible MOFs
N2 - While the synthesis of Metal-Organic Framework (MOF) particles can be as easy as adding two solutions together, reproducibly obtaining the same particles, time and time again, is a lot harder. As laboratory-independent reproducibility is a cornerstone of the scientific method, we must put effort into finding and controlling all necessary parameters to achieve this.
An open-source Python/EPICS-controlled robotic platform (see picture) was adapted to systematically explore this for a 20 ml MOF synthesis of the Zeolitic Imidazole Framework-8 (ZIF-8) chemistry in methanol. Parameters that were explored included: 1) addition sequence, 2) addition speeds, 3) reaction times, 4) source chemicals, 5) stirring speeds, 6) stirring bar choice, 7) starting concentrations, and 8) workup methodologies. It was found that, by controlling these parameters, highly reproducible syntheses are obtained. Secondly, the variation of these parameters alone led to a dramatic difference in volume-weighted particle size means, which exceeds an order of magnitude as investigated by our in-house X-ray scattering instrument [1].
The syntheses are thoroughly documented in an automated fashion, and the synthesis libraries as well as analyses libraries will become available in batches soon. With this library, it will be possible to extract previously unknown correlations, and other laboratories can produce specific particles by following the exact procedures of the particles of their choice.
T2 - 787. WE-Heraeus-Seminar: Accelerated Discovery of New Materials
CY - Bad Honnef, Germany
DA - 15.05.2023
KW - Metal organic frameworks
KW - Automation
KW - Lab automation
KW - Robotic-supported synthesis
KW - Reproducibility
KW - Synthesis library
KW - X-ray scattering
KW - Particle size distribution
PY - 2023
AN - OPUS4-57596
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Pauw, Brian Richard
T1 - Digital Everything: X-ray Scattering and Synthesis Laboratories
N2 - In our (dramatically understaffed) X-ray scattering laboratory, developing a systematic, holistic methodology let us provide scattering and diffraction information for more than 2100 samples for 200+ projects led by 120+ collaborators. Combined with automated data correction pipelines, and our analysis and simulation software, this led to more than 40 papers in the last 5 years with just over 2 full-time staff members.
This year, our new, modular synthesis platform has made more than 1000 additional samples for us to analyse and catalogue. By virtue of the automation, the synthesis of these samples is automatically documented in excruciating detail, preparing them for upload and exploitation in large-scale materials databases.
This talk is intended to spark ideas and invite collaborations by providing an overview of: 1) the current improvements in our wide-range X-ray scattering laboratory methodology, and 2) introducing our open, modular robotic platform for systematic sample preparation.
T2 - Seminar at KIT
CY - Karlsruhe, Germany
DA - 17.08.2023
KW - Lab automation
KW - Data stewardship
KW - Scattering
KW - X-ray scattering
KW - Automated synthesis
KW - Data pipelines
PY - 2023
AN - OPUS4-58234
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Smales, G. J.
T1 - DACHS-MOFs Database for Automation, Characterisation, and Holistic Synthesis
N2 - The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations. DACHS MOFs focuses on the synthesis and characterisation of metal-organic frameworks (MOFs), across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF syntheses. So far > 1200 MOF samples have been synthesised, with SAXS/WAXS data currently being collected on all samples. All results, including those from “failed” syntheses, are included in the database, as results are results and should be considered agnostic to any positive ornegative interpretations. DACHS MOFs represents the initial trial of the DACHS project, serving as a comprehensive resource for researchers aiming to optimize the synthesis and characterization of MOFs.
T2 - XIX International Small Angle Scattering Conference
CY - Taipei, Taiwan
DA - 04.11.2024
KW - Lab automation
KW - Synthesis
KW - Metal organic frameworks
KW - Zif-8
KW - Databases
KW - Synthesis data
PY - 2024
AN - OPUS4-61626
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Bonse, Jörn
T1 - LIPSS for beginners
N2 - This overview introduces to the phenomenon of Laser-Induced Periodic Surface Structures (LIPSS). Starting from a phenomenological introduction, the most relevant physical effects and theoretical models are discussed. Applications and future directions are outlined.
T2 - Workshop “Ultrafast Structural Transformations in Condensed Matter – Bridging Theory and Experiment”
CY - Wroclaw, Poland
DA - 09.02.2026
KW - Laser-induced periodic surface structures (LIPSS)
KW - Coherent optical scattering
KW - Nanostructures
KW - Matter reorganization
PY - 2026
AN - OPUS4-65672
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Mrkwitschka, Paul
A1 - Sahre, Mario
A1 - Corrao, Elena
A1 - Pellegrino, Francesco
A1 - Alonso, Beatriz
A1 - Zurutuza, Amaia
A1 - Radnik, Jörg
A1 - Hodoroaba, Vasile-Dan
T1 - Standardized Elemental Composition Analysis of Graphene‐Related 2D Materials (GR2M) With SEM/EDS and XPS Works Reliably
N2 - Reliable quantification of the chemical composition of graphene‐related 2D materials (GR2M) as powders and liquid suspensions is a challenging task. Analytical methods such as X‐ray photoelectron spectroscopy (XPS), inductively coupled plasma mass spectrometry (ICP‐MS), thermogravimetric analysis (TGA) and Fourier transform infrared spectroscopy (FTIR) are recommended by standardization bodies. The specific parameters to be measured are also defined, e.g., the oxygen‐to‐carbon (O/C) atomic ratio, the trace metal impurities, or the functional groups. In this contribution, for the first time, results of a systematic study on the capability of energy‐dispersive X‐ray spectroscopy (EDS) at a scanning electron microscope (SEM) to reliably quantify the O/C ratio and impurities remained from the synthesis of selected GR2M are reported. The robustness of SEM/EDS analysis is verified for various measurement conditions (different excitations and EDS detectors) and the validity of the results is tested by comparison to the established XPS analysis. Moreover, an ionic liquid is used as a reference material for the quantification of the light elements such as C, N, O and F. The study clearly demonstrates the reliability of the fast and widely available SEM/EDS as a standard method for the quantification of the elemental composition of GR2M and generally of light materials.
KW - Graphene oxide flakes
KW - Impurities
KW - O/C ratio
KW - SEM/EDS
KW - Standard
KW - XPS
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-656748
DO - https://doi.org/10.1002/smll.202511283
SN - 1613-6810
SP - 1
EP - 10
PB - Wiley-VHC GmbH
AN - OPUS4-65674
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Aliyah, K.
A1 - Berger, A.
A1 - Lazaridis, T.
A1 - Appel, C.
A1 - Prehal, C.
A1 - Menzel, A.
A1 - Guizar-Sicairos, M.
A1 - Smales, Glen J.
A1 - Pauw, Brian Richard
A1 - Gasteiger, H. A.
A1 - Gubler, L.
A1 - Büchi, F. N.
A1 - Eller, J.
T1 - Impact of Microporous Layer Composition on the Water Content in the Membrane Electrode Assembly of Polymer Electrolyte Fuel Cells
N2 - Polymer electrolyte fuel cells are paramount for future emission-free mobility. One of the vital challenges for prospering commercialization of PEFCs is water management in the cells. A microporous layer (MPL) is typically positioned between the gas Diffusion layer (GDL) and the catalyst layer (CL) to boost the cell performance and facilitate water management. In this study, three different MPLs were investigated, namely, carbon black-based MPLs with different PTFE binder contents (20 wt % PTFE as a base case and 40 wt % PTFE), as well as perforated MPLs with micron-sized pores coated on the same GDL- Substrate (Freudenberg H14). The water content in the membrane, catalyst layers (CL), and MPLs was explored using operando scanning small- and wide-angle X-ray scattering (S/WAXS). At Tcell = 80 °C, relative humidity = 100%, pabs = 3 bar, the MPL with larger pores exhibits slightly higher performance than the base case, while a considerably lower cathode CL and MPL saturation levels were observed for the MPL. In contrast, the MPL with higher amounts of PTFE binder shows lower performance than the base case, with considerably higher cathode CL and MPL saturation levels. 3D representations of how the pores could be filled in the cathode CLs were obtained from operando SAXS profiles using representative structure modeling for the different materials and operating conditions.
KW - Polymer electrolyte fuel cell
KW - Catalyst layer saturation
KW - Microporous layer saturation
KW - Membrane hydration
KW - Small and wide-angle scattering
KW - MOUSE
KW - SAXS
KW - X-ray scattering
KW - Energy storage materials
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-656691
DO - https://doi.org/10.1021/acsami.5c22540
SN - 1944-8244
SP - 1
EP - 17
PB - American Chemical Society (ACS)
AN - OPUS4-65669
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - El Abbassi, Abdelouahad
A1 - Krenzer, Julius
A1 - Petrov, Eugene P.
A1 - Biesen, Lukas
A1 - Vasylyeva, Vera
A1 - Merzenich, Sarah
A1 - Resch-Genger, Ute
A1 - Müller, Thomas J. J.
T1 - Aroyl-S,N-ketene acetal-triarylamine bichromophores – intramolecular energy transfer and dual emission upon induced aggregation and encapsulation
N2 - Aroyl-S,N-ketene acetal-based bichromophores are synthesized by a catalytic aryl amination and their photophysics are studied in the solid state, in ethanol–water mixtures inducing aggregation, and after encapsulation in polystyrene nanoparticles. The dye substitution pattern controls aggregation-induced emission and intramolecular energy transfer efficiency, resulting in single-band or dual fluorescence and a strong increase in fluorescence quantum yield upon particle encapsulation.
KW - Fluorescence
KW - Dye
KW - Aggregation
KW - Photophysics
KW - Enhancement
KW - White light emission
KW - Energy transfer
KW - Quantum yield
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-656700
DO - https://doi.org/10.1039/d5ra09361a
SN - 2046-2069
VL - 16
IS - 11
SP - 10255
EP - 10260
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-65670
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Saeed, A. M.
A1 - Saied, M. A.
A1 - Szymoniak, Paulina
A1 - Altmann, Korinna
A1 - Schönhals, Andreas
A1 - Fahmy, Alaa
T1 - High performance novel polyelectrolyte membrane consisting of polyvinyl alcohol-phenylsilanol-polypyrrole
N2 - The synthesis of composite membranes based on PVA, PPy, and sulfonated–hydrolyzed TMPS was investigated for application in proton–exchange membrane fuel cells. FT–IR confirmed the hydrolysis of TMPS through the appearance of Si–OH vibrations, disappearance of Si–O–CH3 bands, reduced CH3 stretching intensity (2840 cm− 1), and successful sulfonation of the phenyl ring (1030 cm− 1). XPS verified the introduction of sulfonic acid groups by identifying S2p peaks between 166–170 eV. Scanning electron microscopy (SEM) showed an incorporation of PPy and that the membrane morphology altered by silanol leading to an increased surface roughness and inducing phase separation in comparison to pure PVA. The PVA–PPy–Si membrane which did not undergo phase separation demonstrated improved mechanical stability (maximum stress 5.91 MPa), reduced methanol uptake (22%, lower than Nafion’s 30%), and enhanced thermal resistance compared to PVA–PPy and PVA–Si. It also exhibited a high ion–exchange capacity (1.5mmol g− 1, exceeding Nafion® at 0.9mmol g− 1 ) and a proton conductivity of 0.036 S/cm, twice that of Nafion 117. These combined properties identify the PVA–PPy–Si composite as a promising high–performance polyelectrolyte membrane for fuel cell applications.
KW - Polyelectrolyte membrane
PY - 2026
DO - https://doi.org/10.1016/j.apsusc.2026.166495
SN - 1873-5584
VL - 731
SP - 1
EP - 11
PB - Elsevier B.V.
AN - OPUS4-65627
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Fayis Kalady, Mohammed
A1 - Schultz, Johannes
A1 - Weinel, Kristina
A1 - Wolf, Daniel
A1 - Lubk, Axel
T1 - Geometry-dependent localization of surface plasmons on random gold nanoparticle assemblies
N2 - Assemblies of plasmonic nanoparticles (NPs) support hybridized modes of localized surface plasmons (LSPs), which delocalize in geometrically well-ordered arrangements. Here, the hybridization behavior of LSPs in geometrically completely disordered two-dimensional arrangements of Au NPs fabricated by an e-beam synthesis method is studied. Employing electron energy loss spectroscopy in a scanning transmission electron microscope and numerical simulations, the disorder-driven spatial and spectral localization of the coupled LSP modes that depends on the NP thickness is revealed. Below a NP thickness of 0.4 nm, localization increases toward higher hybridized LSP mode energies. In comparison, above 10 nm thickness, a decrease of localization toward higher mode energies is observed. In the intermediate thickness regime, a transition of the energy dependence of the localization between the two limiting cases, exhibiting a mode energy with minimal localization, is observed. It is shown that this behavior is mainly driven by the energy and thickness dependence of the polarizability of the individual NPs.
KW - Gold Nanoparticles
KW - Surface plasmons
KW - Electron enerdy loss spectroscopy (EELS)
KW - scanning transmission electron microscopy
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-647230
DO - https://doi.org/10.1103/44nk-6bp2
SN - 2643-1564
VL - 7
IS - 043053
EP - 4
PB - American Physical Society
AN - OPUS4-64723
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Pauw, Brian Richard
T1 - Laboratory x-ray scattering instruments as agile test-beds towards holistic experimentation
N2 - Laboratory sources offer a unique advantage compared to synchrotron sources, largely in terms of freedom of operation. This freedom from user obligations, technology and software stacks and legacy decisions make the laboratory a very flexible place to develop and explore new ideas. The unparalleled availability furthermore allows for iterative improvement of instrumentation, sample environments and measurement methodologies to maximise the quality of the data obtained.
This talk will highlight the use of the laboratory as an agile test-bed and development space, by giving examples of some complete and incomplete investigations undertaken in our laboratory over the last years. Furthermore, it will introduce the concept of holistic experimentation, where the laboratory provides broad-ranging support for materials science investigations. This means that we assist in the experimental preparation, perform the measurements, correction and analysis, and follow-up with assistance in interpretation of our analyses in light of the results from other techniques applied to the investigation.
T2 - Invited talk at Diamond Light Source
CY - Didcot, UK
DA - 22.05.2024
KW - X-ray scattering
KW - Methodology development
KW - Laboratory management
KW - Holistic experimentation
KW - Laboratory automation
KW - Nanostructural analysis
PY - 2024
AN - OPUS4-60582
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Pauw, Brian Richard
T1 - Glimpses of the Future : Oh my god it’s full of metadata!
N2 - In this talk, the importance of metadata is underscored by real-world examples.
Metadata is essential to alleviating the reproducibility crises in science. This imples that a wide range of metadata must be collected, with a heavy emphasis on the automated collection of such metadata. This must subsequently be organized in an intelligible, archival structure, when possible with units and uncertainties.
Such metadata can aid in improving the usage efficiency of instrumentation, as is demonstrated on the MOUSE instrument. This metadata can now be used to connect the various aspects of the holistic experimental procedure to gain better insights on the materials structure.
A second example shows the extraction and organization of such metadata from an automated materials development platform, collected during the synthesis of 1200 samples. These metadata from the synthesis can then be linked to the results from the analysis of these samples, to find direct correlations between the synthesis parameters and the final structure of the materials.
T2 - Helmholtz Incubator Summer Academy - Next Level Data Science
CY - Online meeting
DA - 18.09.2023
KW - Metadata
KW - Lab automation
KW - Data provenance
KW - High-throughput
KW - Correlative analysis
KW - MOUSE
KW - X-ray scattering
KW - Robotics
PY - 2023
AN - OPUS4-58463
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
T1 - DACHS/MOFs/AutoMOFs_4/Synthesis
N2 - The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations. DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters.
DACHS_MOFs is simultaneously used to test the DACHS principles.
This upload contain synthesis data from AutoMOFs_4 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample.
KW - Automation
KW - Procedure
KW - Synthesis
KW - Traceability
PY - 2024
DO - https://doi.org/10.5281/zenodo.11237899
PB - Zenodo
CY - Geneva
AN - OPUS4-61343
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
T1 - DACHS/MOFs/AutoMOFs_1/Synthesis
N2 - The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations. DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters.
DACHS_MOFs is simultaneously used to test the DACHS principles.
This upload contain synthesis data from AutoMOFs_1 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample.
KW - Synthesis
KW - Automation
KW - Traceability
KW - Procedure
PY - 2024
DO - https://doi.org/10.5281/zenodo.11236031
PB - Zenodo
CY - Geneva
AN - OPUS4-60243
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
A1 - Smales, Glen Jacob
A1 - Hörmann, Anja
A1 - Moeez, Abdul
A1 - Breßler, Ingo
T1 - BAMresearch/HDF5Translator: A Framework for translating and transforming data between HDF5 files
N2 - HDF5Translator is a Python framework for translating and transforming data between HDF5 files. It supports operations like unit conversion, dimensionality adjustments, and subtree copying, making it suitable for managing and manipulating a wide range of scientific datasets.
KW - Measurement data conversion
KW - Data conversion
KW - HDF5
KW - NeXus
KW - NXsas
KW - Framework
KW - Python
KW - Methodology
PY - 2024
DO - https://doi.org/10.5281/zenodo.10927639
PB - Zenodo
CY - Geneva
AN - OPUS4-59797
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
A1 - Laskina, Sofya
A1 - Naik, Aakash
A1 - Smales, Glen Jacob
A1 - George, Janine
A1 - Breßler, Ingo
A1 - Benner, Philipp
T1 - Jupyter notebook and VASP calculation details accompanying the manuscript: "Ultima Ratio: Simulating wide-range X-ray scattering and diffraction"
N2 - Summary:
This notebook and associated datasets (including VASP details) accompany a manuscript available on the ArXiv (https://doi.org/10.48550/arXiv.2303.13435) and hopefully soon in a journal as short communication as well. Most of the details needed to understand this notebook are explained in that paper with the same title as above. For convenience, the abstract is repeated here:
Paper abstract:
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is presented coupled to the scattering intensity, may offer a novel pathway for determining the degree of crystallinity.
The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from $Q<0.01$\,$\mathrm{nm}^{-1}$ up to $Q\approx150$\,$\mathrm{nm}^{-1}$, with a resolution of 0.16\,\AA. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to $8000^3$ voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-$Q$ behaviour.
The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder.
While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts.
KW - X-ray
KW - Simulation
KW - Scattering
KW - MOUSE
KW - Nanomaterials
KW - XRD
KW - SAXS
KW - PDF
KW - Total scattering
KW - 3D Fourier transform
KW - High resolution
KW - FFT
PY - 2023
DO - https://doi.org/10.5281/zenodo.7764044
PB - Zenodo
CY - Geneva
AN - OPUS4-57207
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Hülagü, Deniz
A1 - Hertwig, Andreas
T1 - Correlative analysis of graphene: Advancing ellipsometry as a fast routine method
N2 - Graphene (G) and graphene oxide (GO) are key materials for various applications, yet their structural and thickness inhomogeneities calls for rapid, reliable characterization. In this work, we performed a correlative analysis, combining spectroscopic (SE) and imaging ellipsometry (IE) with complementary microscopy techniques to investigate monolayer graphene and GO flakes on SiO₂/Si substrates.
SEM, owing to its high resolution and excellent contrast, delivered a comprehensive overview of the monolayer graphene (Figure 1a) and enabled the clear identification of individual GO flakes (c). However, SEM does not provide layer-thickness information. In this case, SE served as a fast and non-destructive method capable of quantitative thickness determination through optical modeling, revealing a graphene layer thickness of 0.7 nm (b), corresponding to a monolayer. The GO flake identified by SEM was subsequently analyzed by AFM, a well-established technique providing nanoscale height profiles with high accuracy (d–f). AFM results further revealed flake thicknesses of a few monolayers. However, AFM is time-consuming, restricted to small scan areas, and does not offer a full overview of the sample. WLIM complemented these results by providing large-area imaging, enabling the visualization of multiple flakes simultaneously. Nevertheless, it is not able to quantify the exact thickness (e). In contrast, IE enabled non-destructive, substrate-independent thickness of GO flakes with single-atomic-layer precision and improved sensitivity, once the ellipsometer settings were optimized for material and thickness contrast and fixed during imaging, bridging the gap between overview imaging and quantitative nanoscale analysis (g–h).
While SE provides non-destructive, quantitative thickness information for homogeneous monolayer graphene, GO flakes require imaging-based methods. Therefore, IE represents an attractive alternative, offering large-area maps of GO flakes together with local layer-thickness information. This correlative approach establishes a foundation for standardized, large-area quality assessment of such 2D materials.
T2 - 13th Workshop on Spectroscopic Ellipsometry WSE 2026
CY - Genova, Italy
DA - 09.02.2026
KW - Monolayer graphene
KW - Graphene oxide
KW - Correlative Analysis
KW - SEM
KW - Spectroscopic ellipsometry
KW - Imaging ellipsometry
KW - AFM
PY - 2026
AN - OPUS4-65708
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - George, Janine
T1 - Robust Data Generation, Heuristics and Machine Learning for Materials Design
N2 - Despite significant progress, computational materials design still faces major challenges—particularly when simulating advanced and chemically complex materials with the accuracy of density functional theory (DFT) or beyond.[1] To overcome these limitations, machine learning (ML) methods have gained considerable traction in recent years.
We have developed robust data-generation strategies to support the creation and benchmarking of new ML models.[2] In this talk, I will highlight methods for large-scale quantum-chemical bonding analysis and workflows for ML interatomic potentials.
Our work demonstrates that quantum-chemical bonding properties can be incorporated into ML models to predict phononic properties.[3] This approach enables large-scale validation of expected correlations—such as the link between bonding strength and force constants or thermal conductivities.
Furthermore, we have built an automated training framework for machine-learned interatomic potentials (autoplex).[4] Initial workflows include random structure searches, suitable for general-purpose potentials, as well as specialized workflows targeting ML potentials with accurate phonon properties.
While atomistic simulations are highly effective for certain material properties, others—such as magnetism or synthesizability—remain challenging. In these cases, promising strategies include benchmarking established ab initio methods against chemical heuristics or developing new ML models primarily based on experimental data.[5,6]
T2 - MATSUS Spring 2026
CY - Barcelona, Spain
DA - 24.03.2026
KW - Materials Design
KW - High-througput
KW - Bonding properties
KW - Thermal conductivity
KW - Amorphous materials
KW - Crystallisation
PY - 2026
AN - OPUS4-65734
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Pütz, E.
A1 - Smales, Glen Jacob
A1 - Jegel, O.
A1 - Emmerling, Franziska
A1 - Tremel, W.
T1 - Tuning ceria catalysts in aqueous media at the nanoscale: how do surface charge and surface defects determine peroxidase- and haloperoxidase-like reactivity
N2 - Designing the shape and size of catalyst particles, and their interfacial charge, at the nanometer scale can radically change their performance. We demonstrate this with ceria nanoparticles. In aqueous media, nanoceria is a functional mimic of haloperoxidases, a group of enzymes that oxidize organic substrates, or of peroxidases that can degrade reactive oxygen species (ROS) such as H2O2 by oxidizing an organic substrate. We show that the chemical activity of CeO2−x nanoparticles in haloperoxidase- and peroxidaselike reactions scales with their active surface area, their surface charge, given by the ζ-potential, and their surface defects (via the Ce3+/Ce4+ ratio). Haloperoxidase-like reactions are controlled through the ζ-potential as they involve the adsorption of charged halide anions to the CeO2 surface, whereas peroxidase-like reactions without charged substrates are controlled through the specific surface area SBET. Mesoporous CeO2−x particles, with large surface areas, were prepared via template-free hydrothermal reactions and characterized by small-angle X-ray scattering. Surface area, ζ-potential and the Ce3+/Ce4+ ratio are controlled in a simple and predictable manner by the synthesis time of the hydrothermal reaction as demonstrated by X-ray photoelectron spectroscopy, sorption and ζ-potential measurements. The surface area increased with synthesis time, whilst the Ce3+/Ce4+ ratio scales inversely with decreasing ζ-potential. In this way the catalytic activity of mesoporous CeO2−x particles could be tailored selectively for haloperoxidase- and peroxidase-like reactions. The ease of tuning the surface properties of mesoporous CeO2x particles by varying the synthesis time makes the synthesis a powerful general tool for the preparation of nanocatalysts according to individual needs.
KW - SAXS
KW - Ceria
KW - Zeta potential
PY - 2022
DO - https://doi.org/10.1039/D2NR03172H
SP - 1
EP - 12
PB - Royal Society of Chemistry
AN - OPUS4-55649
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Gugin, Nikita
T1 - Advancing Industrial Mechanochemistry: Real-Time Insights for Sustainable, Solvent-Free Manufacturing
N2 - Mechanochemistry is an environmentally friendly synthetic approach that enables the sustainable production of a wide range of chemicals while reducing or eliminating the need for solvents. Reactive extrusion aims to move mechanochemistry from its conventional gram-scale batch reactions, typically performed in laboratory ball mills, to a continuous, large-scale process. Meeting this challenge requires in situ monitoring techniques to gain insights into reactive extrusion and its underlying processes. While the effectiveness of in situ Raman spectroscopy in providing molecular-level information has been demonstrated, our study uses energy-dispersive X-ray diffraction to monitor reactive extrusion in real time at the crystalline level. Our results provide previously unavailable control over thereactiveextrusion process, promoting its perception as an industrially feasible green alternative to traditional solventbased syntheses.
T2 - #RSCPoster 2025
CY - Online meeting
DA - 04.03.2025
KW - Mechanochemistry
PY - 2025
AN - OPUS4-63803
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Pauw, Brian Richard
T1 - Getting down to business: pragmatic solutions for laboratory automation
N2 - A chemical engineer by training, Brian drifted towards physics and now focuses on a broad spectrum of activities with the aim to improve scientific reproducibility. This includes studies on holistically improving data quality, data collection efficiency and traceability, as well as concomitant laboratory automation for the preparation of consistent, well-documented sample series. The need for pragmatism led to an inexpensive, flexible laboratory automation platform that can be implemented in a modest amount of time. This talk presents that effort.
T2 - Future Labs Live 2024
CY - Basel, Switzerland
DA - 25.06.2024
KW - Laboratory automation
KW - Experiment tracking
KW - Holistic experimentation
KW - Experimental traceability
KW - Data visualisation
KW - Parameter correlation.
PY - 2024
AN - OPUS4-60583
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Pauw, Brian Richard
T1 - Glimpses of the future: a “full stack”, highly automated materials research laboratory
N2 - In our (dramatically understaffed) X-ray scattering laboratory, developing a systematic, holistic methodology let us provide scattering and diffraction information for more than 2100 samples for 200+ projects led by 120+ collaborators. Combined with automated data correction pipelines, and our analysis and simulation software, this led to more than 40 papers in the last 5 years with just over 2 full-time staff members.
This year, our new, modular synthesis platform has made more than 1000 additional samples for us to analyse and catalogue. By virtue of the automation, the synthesis of these samples is automatically documented in excruciating detail, preparing them for upload and exploitation in large-scale materials databases. Having developed these proof-of-concepts, we find that materials research itself is changed dramatically by automating dull tasks in a laboratory.
This talk is intended to spark ideas and collaborations by providing an overview of: 1) the current improvements in our scattering laboratory methodology, 2) introducing our open, modular robotic platform that is used for systematic sample preparation, and 3) demonstrating the data structure of the synthesis logs and measurements. Finally, the remaining bottlenecks and points of attention across all three are highlighted.
T2 - FAIRmat seminar
CY - Berlin, Germany
DA - 28.09.2023
KW - Data stewartship
KW - Metadata collection
KW - Laboratory methodology
KW - MOUSE
KW - Robotics
KW - Lab automation
KW - Holistic science
PY - 2023
UR - https://www.fairmat-nfdi.eu/events/brian-pauw
AN - OPUS4-58464
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Pauw, Brian Richard
T1 - Chasing perfection: A holistic approach to materials science scattering experiments
N2 - The materials scientists we work with do not want (or need) to learn the ways of the scatterer; they are primarily interested in obtaining trustworthy answers. In particular, they need structural understanding in light of the wider framework of their experiment(s). Our interest, therefore, lies in helping them attain this this interconnected understanding, while using such investigations to further hone our methodology to approximate perfection.
While perfection is by definition an unattainable goal, we have spent the last 15+ years exploring and expanding on many of its constituent aspects (often together with likeminded people) [1]. These aspects include:
- developing various visualization and simulation tools,
- deconstructing data corrections and uncertainty estimation,
- advancing analysis methods,
- quantifying questions on traceability, documentation,
- reproducible automation of synthesis-, measurement- and data pipelines,
- data visualization, exploration and education,
- and many more…
T2 - XIX International Small Angle Scattering Conference
CY - Taipei, Taiwan
DA - 04.11.2024
KW - Methodology
KW - X-ray scattering
KW - Data quality
KW - Data provenance
KW - Data stewardship
KW - Lab automation
KW - Perfection
PY - 2024
AN - OPUS4-61625
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
T1 - DACHS/MOFs/AutoMOFs_2/Synthesis
N2 - The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations. DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters.
DACHS_MOFs is simultaneously used to test the DACHS principles.
This upload contain synthesis data from AutoMOFs_2 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample.
KW - Automation
KW - Procedure
KW - Synthesis
KW - Traceability
PY - 2024
DO - https://doi.org/10.5281/zenodo.11236074
PB - Zenodo
CY - Geneva
AN - OPUS4-60611
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Pauw, Brian Richard
T1 - A holistic experiment chain for scattering-powered materials science investigations
N2 - In our (dramatically understaffed) X-ray scattering laboratory, developing a systematic, holistic methodology1 let us provide scattering and diffraction information for more than 2100 samples for 200+ projects led by 120+ collaborators over the last five years. Combined with universal, automat-ed data correction pipelines, as well as our analysis and simulation software, this led to more than 40 papers2 in the last 5 years with just over 2 full-time staff members.
While this approach greatly improved the consistency of the results, the consistency of the samples and sample series provided by the users was less reliable nor necessarily reproducible. To address this issue, we built an EPICS-controlled, modular synthesis platform to add to our laboratory. To date, this has prepared over 1200 additional (Metal-Organic Framework) samples for us to meas-ure, analyse and catalogue. By virtue of the automation, the synthesis of these samples is automat-ically documented in excruciating detail, preparing them for upload and exploitation in large-scale materials databases alongside the morphological results obtained from the automated X-ray scat-tering analysis.
Having developed these proof-of-concepts, we find that the consistency of results are greatly im-proved by virtue of their reproducibility, hopefully adding to the reliability of the scientific findings as well. Additionally, the nature of the experiments has changed greatly, with much more emphasis on preparation and careful planning. This talk will discuss the advantages and disadvantages of this highly integrated approach and will touch upon upcoming developments.
T2 - canSAS-XIII
CY - Grenoble, France
DA - 16.10.2023
KW - Methodology
KW - Lab automation
KW - X-ray scattering
KW - Automated synthesis
KW - Data stewardship
KW - Holistic experimental procedures
KW - Scicat
PY - 2023
AN - OPUS4-58643
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Gugin, Nikita
T1 - ZIF-8-Based Biocomposites via Reactive Extrusion: Towards Industrial-Scale Manufacturing
N2 - Mechanochemistry offers a solvent-free, sustainable alternative to conventional synthesis of metal-organic framework (MOF) biocomposites, which hold great promise for applications in drug delivery, biocatalysis, and biosensing,[1] yet the field remains limited to batch-type, gram-scale processes that restrict industrial application. To overcome these limitations, we present a scalable solid-state method for producing MOF-based biocomposites via continuous reactive extrusion.
The process begins with rapid model reactions using hand-mixing[2] to encapsulate a variety of biomolecules into zeolitic imidazolate framework-8 (ZIF-8), including proteins, carbohydrates, and enzymes, thereby enabling rapid screening and optimization of reaction conditions. The mild synthesis conditions preserve the catalytic activity of glucose oxidase, confirming the suitability of the method to sensitive biomaterials. Building on this, we translated the batch protocol to twin-screw extrusion,[3] enabling continuous and scalable synthesis of biocomposites such as bovine serum albumin (BSA)@ZIF-8 with tunable protein content. The extrusion process yielded highly crystalline, porous materials with protein loadings of up to 26 wt% and encapsulation efficiencies as high as 96%. The production rate reached 1.2 kg d⁻¹, significantly exceeding previously reported continuous methods.[4]
To demonstrate the industrial viability of the method, we extended the approach to produce shaped ZIF-8 monoliths loaded with hyaluronic acid (HA) in a single-step extrusion. These monoliths retained their structural integrity during washing and released HA without measurable degradation, as confirmed by size-exclusion chromatography.
Our study opens new avenues for the industrial implementation of MOF biocomposites and establishes reactive extrusion as a robust platform for their scalable synthesis and shaping, expanding the toolkit for drug delivery and biocatalytical applications.
T2 - Tag der Chemie 2025
CY - Berlin, Germany
DA - 03.07.2025
KW - Mechanochemistry
PY - 2025
AN - OPUS4-63802
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Bustamante, Joana
A1 - Ghata, Anupama
A1 - Naik, Aakash A.
A1 - Ertural, Christina
A1 - Ueltzen, Katharina
A1 - Zeier, Wolfgang G.
A1 - George, Janine
T1 - Thermal transport in Ag8T S6(T = Si, Ge, Sn) argyrodites: an integrated experimental, quantum-chemical, and computational modelling study
N2 - Argyrodite-type Ag-based sulfides combine exceptionally low lattice thermal and high ionic conductivity, making them promising candidates for thermoelectric and solid-state energy applications. In this work, we studied Ag8TS6 (T = Si, Ge, Sn) argyrodite family by combining chemical-bonding analysis, lattice vibrational properties simulation, and experimental measurements to investigate their structural and thermal transport properties. Furthermore, we propose a two-channel lattice-dynamics model based on Grüneisen-derived phonon lifetimes and compare it to an approach using machine-learned interatomic potentials. Both approaches are able to predict thermal conductivity in agreement with experimental lattice thermal conductivities along the whole temperature range, highlighting their potential suitability for future high-throughput predictions. Our findings also reveal a relationship between bond heterogeneity arising from weakly bonded Ag+ ions and occupied antibonding states in Ag–S and Ag–Ag interactions and strong anharmonicity, including large Grüneisen parameters, and low sound velocities, which are responsible for the low lattice thermal conductivity of Ag8SnS6, Ag8GeS6, and Ag8SiS6. We furthermore show that thermal and ionic conductivities in all three compounds are independent of each other and can likely be tuned individually.
KW - Thermal Conductivity
KW - Ionic Conductivity
KW - Machine Learning
KW - Materials Design
KW - Microstructure
KW - Bonding Analysis
KW - Anharmonicity
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-657076
DO - https://doi.org/10.1039/D5TA08709K
SN - 2050-7488
SP - 1
EP - 13
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-65707
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Miyata, Ayana
A1 - Tokuda, Shun
A1 - Kuzumoto, Mako
A1 - Lee, Guan-Sian
A1 - Yamashita, Masataka
A1 - Nishiguchi, Taichi
A1 - Negoro, Masaki
A1 - Pauw, Brian Richard
A1 - Chan, Yi-Tsu
A1 - Kanamori, Kazuyoshi
A1 - Urayama, Kenji
A1 - Sugimoto, Kunihisa
A1 - Furukawa, Shuhei
T1 - One-Dimensional van der Waals Porous Fibrils Assembled from Metal–Organic Polyhedra
N2 - Supramolecular systems exhibit collective functions that emerge from the hierarchical assembly of individual molecular building blocks. Metal−organic polyhedra (MOPs) are a class of functional supramolecular architectures with well-defined molecular geometry and an intrinsic cavity. In recent years, considerable progress has been made in assembling MOPs into extended networks to create porous solids. However, most reported MOP assemblies are limited to three-dimensional networks, which, owing to their high-dimensional connectivity, hinder effective stress dissipation and render them brittle under mechanical stress.
Here, we report the one-dimensional (1D) self-assembly of MOPs into supramolecular polymeric aerogels that combine permanent microporosity with exceptional mechanical flexibility. The reaction between amino acid-functionalized naphthalenediimide (NDI) linkers and copper salts led to the synthesis of octahedral copper-based MOPs, followed by their spontaneous self-assembly to form supramolecular gels. The corresponding aerogels converted from the gels possessed uniform 1D fibrillar networks (14.8 ± 2.2 nm in width) with intrinsic microporosity derived from individual MOP cavities. The aerogel endured 87% compressive strain without fracture, demonstrating distinct ductility. Furthermore, these fibrils in the supramolecular gels were converted to crystals after 2 weeks. Single-crystal X-ray diffraction revealed that MOPs are arranged via face-to-face interaction between octahedral MOPs to form a 1D helical chain structure. An analysis of the self-assembly process using Hansen solubility parameters unveiled that solvent conditions with high polarity and low dispersion interaction drive the formation of anisotropic assemblies. This work provides a new strategy for tailoring the mechanical properties of supramolecular materials through dimensional control of their assemblies.
KW - Aerogels
KW - Crystals
KW - Metal organic frameworks
KW - Nanofibers
KW - Solvents
KW - X-ray scattering
KW - SAXS
KW - Nanostructure
KW - Small-angle X-ray scattering
PY - 2026
DO - https://doi.org/10.1021/jacs.5c21654
SN - 0002-7863
SP - 1
EP - 13
PB - American Chemical Society (ACS)
AN - OPUS4-65776
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Ruehle, Bastian
T1 - The Role of Analytics for Closing the Loop in Self-Driving Labs
N2 - The recent emergence of self-driving laboratories (SDL) and material acceleration plat-forms (MAPs) demonstrates the ability of these systems to change the way chemistry and material syntheses will be performed in the future. Especially in conjunction with nano- and advanced materials which are generally recognized for their great potential in solving current material science challenges, such systems can make disrupting con-tributions. Consequently, new tools that enhance the development and optimization cycle of nano- and advanced materials are crucial. In this contribution, we present our Self-Driving Lab (SDL) for Nano and Advanced Materials [1], that integrates robotics for batched autonomous synthesis – from molecular precursors to fully purified nano-materials – with automated characterization and data analysis, for a complete and reli-able nanomaterial synthesis workflow. By automating the processing and characteriza-tion steps for seven different materials from five representative, completely different classes of nano- and advanced materials (metal, metal oxide, silica, metal organic framework, and core–shell particles) that follow different reaction mechanisms, we demonstrate the great versatility, reproducibility, and flexibility of the platform.
The system also incorporates in-line characterization measurement of hydrodynamic diameter, zeta potential, and optical properties (absorbance, fluorescence). In general, the interface with data analysis algorithms from in-line, at-line, and off-line measure-ments is of great importance for closing the design-make-test-analyze cycle and using these platforms efficiently. Here, we will give examples of how automatic image seg-mentation of electron microscopy images with the help of AI [2] can be used for reduc-ing the “data analysis bottleneck” from an off-line measurement. We will also discuss various machine learning (ML) algorithms that are currently implemented in the backend and can be used for ML-guided, closed-loop material optimization in our SDL. Lastly, we will show our recent efforts [3] in making the workflow generation on SDLs more user-friendly by using large language models to generate executable workflows automatically from synthesis procedures given in natural language and user-friendly graphical user interfaces based on node editors that also allow for knowledge graph extraction from the workflows. In this context, we are currently also working on a com-mon description or ontology for representing the process steps and parameters of the workflows, which will greatly facilitate the semantic description and interoperability of workflows between different SDL hardware and software platforms.
These features underscore the SDL’s potential as a transformative tool for advancing and accelerating the development of nano- and advanced materials, offering solutions for a sustainable and environmentally responsible future.
T2 - Analytica Conference 2026
CY - Munich, Germany
DA - 24.03.2026
KW - Self-Driving Labs
KW - Materials Acceleration Platforms
KW - Advanced Materials
KW - Nanomaterials
KW - Automation
KW - Digitalization
KW - Ontologies
PY - 2026
AN - OPUS4-65760
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Meier, F.
A1 - Drexel, R.
A1 - Wiesner, Yosri
A1 - Altmann, Korinna
A1 - Bartczak, D.
A1 - Alasonati, E.
T1 - Nano-sized Polypropylene as a Promising Candidate Reference Material: Preparation, Characterization and Stability in Complex Matrices
N2 - The lack of nanoplastic (NPs) reference materials capable of mimicking real-world scenarios is currently hampering the development of validated extraction techniques from complex matrices, the development of analytical approaches for robust identification and quantification, and the ability to use environmentally relevant test materials in (eco)toxicity testing and hazard assessment.
Here, we present a strategy towards the development of a potential NP reference material based on nano-sized polyproplyene particles (nanoPP) developed within the EURAMET-funded PlasticTrace project (https://plastictrace.eu/). The strategy includes the preparation, the physicochemical characterization and the stability assessment of nanoPP in suspension both in its pristine state, but also when spiked into complex matrices like mineral water and milk.
NanoPP was produced reproducibly in a top-down approach by crushing in acetone with an UltraTurrax, filtering and change of solvent to MilliQ water. The prepared nanoPP material was subjected to a comprehensive physicochemical characterization including e.g., DLS, PTA and AF4-MALS for particle size distribution assessment, PTA and SEM for particle number concentration determination, SEM and AFM for shape analysis and pyrolysis GC-MS for chemical identification. Performed studies showed that the prepared nanoPP material is irregularly shaped and highly polydisperse with a particle size of around 180 nm (e.g., Dh,z-ave from DLS) and a particle size distribution from around 15 nm up to 135 nm (radius of gyration Rg from AF4-MALS).
Storage stability studies using DLS, PTA and AF4-MALS revealed nanoPP in aqueous suspension to be stable for at least 22 months with respect to particle size distribution and number concentration rendering it a promising NP candidate reference material. However, conducted spiking experiments in mineral water and milk showed a time-dependent agglomeration of nanoPP that needs further investigation.
T2 - MICROPLASTICdays
CY - Ljubliana, Slovenia
DA - 03.02.2026
KW - Nanoplastics
KW - Reference materials
PY - 2026
AN - OPUS4-65769
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Meier, F.
A1 - Altmann, Korinna
T1 - Challenges in nanoplastic analysis: Reference materials, complex matrices, and limits of detection
N2 - The growing concern over nanoplastic particles (< 1 µm) in food and the environment has intensified the need for robust analytical approaches to detect, quantify, and characterize these particles. But the lack is high of standardized and well-characterized reference materials that reflect environmentally relevant nanoplastics according to:
• Size distribution
• Low abundance
• Chemical diversity
• Surface properties
• Behavior in complex matrices.
This poster shows different methods like FFF and AF4-MALS and their results when measuring a nanoPP reference materials candidate.
T2 - Analytica Conference 2026
CY - Munich, Germany
DA - 24.03.2026
KW - Nanoplastics
KW - Reference materials
KW - AF4-MALS
KW - FFF
PY - 2026
AN - OPUS4-65770
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Hodoroaba, Vasile-Dan
T1 - Capacity building and Knowledge Exchange in Research Management from the Perspective of a Project Coordinator
N2 - In the Seminar "Capacity building and Knowledge Exchange in Research Management" following three points are presented in detail:
- Example of a successfully completed international project,
- Role of institutional support in project success, and
- Practical challenges and lessons learned from a coordinator‘s perspective.
T2 - Seminar "Capacity building and Knowledge Exchange in Research Management"
CY - Online meeting
DA - 25.03.2026
KW - Research management
KW - Institutional support
KW - Project coordination
KW - European projects
PY - 2026
AN - OPUS4-65811
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -