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 -