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 -