TY - GEN A1 - Klewe, Tim T1 - Synthetic Dataset for Sequential Learning-Based Optimisation of Bio-Ash Binder Formulations under Seasonal Availability Constraints N2 - This dataset accompanies the study on sequential learning–based optimisation of bio-ash–cement binder formulations under seasonally varying material availability. It provides a fully synthetic but chemically inspired benchmark design space for evaluating data-driven optimisation strategies in cementitious materials research. The dataset comprises 5,006 unique binder formulations, each defined by the mass fractions of cement and five bio-based ash components (A1–A5). Ash components represent generic bio-ash types derived from agricultural residues (e.g. rice husk ash, cassava peel ash), and their internal proportions are systematically varied under mass-balance constraints. Cement content ranges from 0 to 100 wt% in discrete steps. To reflect dynamic supply conditions, the dataset includes season-specific ash usage metrics for four seasons (S1–S4), expressing the fraction of available ash resources consumed by each formulation. A synthetic compressive strength value is assigned to every formulation using a nonlinear scoring function based on chemically inspired descriptors, with added noise to generate a structured yet non-trivial optimisation landscape. These strength values do not represent calibrated physical predictions and are intended solely as a hidden objective function for benchmarking sequential learning algorithms. The dataset is designed for in silico benchmarking, reproducibility studies, and methodological comparisons of optimisation and active learning strategies. It enables systematic evaluation of algorithmic performance without the need for physical experiments. KW - Sequential learning KW - Bio-based ashes KW - Low-clinker cement KW - Mixture optimisation KW - Supplementary cementitious materials PY - 2026 DO - https://doi.org/10.5281/zenodo.18389681 PB - Zenodo CY - Geneva AN - OPUS4-65420 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Döring, Sarah T1 - Corundum Particles as Trypsin Carrier for Efficient Protein Digestion N2 - This dataset contains raw LC–MS/MS files of trypsin-digested NISTmAb acquired on a SCIEX TripleTOF 6600 mass spectrometer in DIA (SWATH) mode for antibody quantification. In addition, it includes MALDI-TOF MS peptide mass fingerprints of trypsin-digested Herceptin as well as reference spectra that can be used for antibody identification using the open-source software ABID 2.0 (https://bam.de/ABID). The data were generated within a study demonstrating the applicability of corundum-immobilized trypsin for antibody digestion and its suitability for peptide-based LC–MS/MS quantification and MALDI-TOF MS fingerprinting–based antibody identification. KW - NISTmAb KW - Herceptin KW - MALDI-TOF MS peptide mass fingerprint KW - ABID 2.0 PY - 2025 DO - https://doi.org/10.5281/zenodo.17416536 PB - Zenodo CY - Geneva AN - OPUS4-65365 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pedersen, Angus T1 - Mg-Templated Porosity as a Descriptor of Activity and Durability in ZIF-Derived Fe–N–C O2 Reduction Catalysts - Dataset N2 - Atomically dispersed Fe in N-doped carbon (Fe-N-C) catalysts are leading platinum-group-metal-free candidates for the O2 reduction reaction in proton exchange membrane fuel cells (PEMFCs). Zeolitic imidazolate framework (ZIF-8) derived Fe-N-C present the most promising performance; however, they possess a narrow distribution of small micropores, which limits active site accessibility. Here, to induce hierarchical porosity in Fe-N-C, we report a systematic study on MgCl₂·6H₂O-templated ZIF-8-derived Fe-N-C catalysts for the O2 reduction reaction. MgCl₂·6H₂O addition induced complete Zn removal, collapse of the ZIF-8 framework, and formation of large micro- and mesopores, with graphene-like structures. N content was markedly reduced, with conversion from pyridinic to pyrrolic N species. Rotating disc electrode tests showed a progressive increase in O2 reduction activity with MgCl₂·6H₂O, which is strongly correlated (R2 = 0.98) to the formation of large micropores and small mesopores (1-4 nm). This introduces a clear structure-activity design principle for Fe-N-Cs. The enhanced Fe-N-C porosity also leads to increased degradation rates under accelerated stress test conditions, which we attributed to the oxidation of disordered carbon domains and active Fe loss. This study highlights a key trade-off between porosity-driven O2 reduction activity and durability in Fe-N-C catalysts. KW - Single atom KW - Zeolitic imidazolate framework KW - Oxygen reduction PY - 2026 DO - https://doi.org/10.26272/opus4-65228 PB - Bundesanstalt für Materialforschung und -prüfung (BAM) CY - Berlin AN - OPUS4-65228 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Ávila Calderón, Luis Alexander A1 - Matzak, Kathrin A1 - Olbricht, Jürgen A1 - Dolabella Portella, Pedro A1 - Skrotzki, Birgit T1 - BAM Reference Data: High Temperature Tensile Data of Single-Crystal Ni-Based Superalloy CMSX-6 N2 - This publication provides comprehensive metadata and test results of tensile tests at elevated temperature according to DIN EN ISO 6892-2:2018-09 on the single crystal Ni-based superalloy CMSX-6 at T = 980 °C. The tests were performed in an ISO 17025-accredited test laboratory. The calibrations of measuring equipment are documented, meet the requirements of the measurement standard, and are metrologically traceable. The provided data were audited and are BAM reference data. KW - Digitalisierung KW - Referenzdaten KW - CMSX-6 KW - Zugversuch KW - NFDI-MatWerk KW - Ni-Basis-Superlegierung PY - 2025 DO - https://doi.org/10.5281/zenodo.17846616 PB - Zenodo CY - Geneva AN - OPUS4-65338 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Jafari, Abbas T1 - A python library for finite element (FE) modelling of static/quasi-static structural mechanics problems with legacy FEniCS N2 - This is a python library for finite element (FE) modelling of static/quasi-static structural mechanics problems with legacy FEniCS, which contains the following main modules. Module structure: for defining a structural mechanics experiment, including geometry, mesh, boundary conditions (BCs), and time-varying loadings. The time is quasi-static, i.e. no dynamic (inertia) effects will be accounted for in the problem module as follows. Module material: for handling constitutive laws such as elasticity, gradient damage, plasticity, etc. Module problem: for establishing structural mechanics problems for desired structures and material laws coming from the two above modules, and solving the problems built up. These can be performed for two main cases: static (no time-evolution) that also includes homogenization, and quasi-static (QS). KW - Finite element (FE) KW - Static/quasi-static structural mechanics KW - FEniCS PY - 2025 DO - https://doi.org/10.5281/zenodo.17805724 PB - Zenodo CY - Geneva AN - OPUS4-65269 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Jafari, Abbas A1 - Titscher, Thomas A1 - Robens-Radermacher, Annika T1 - Bayem: Implementation and derivation of “variational Bayesian inference for a nonlinear forward model [Chappell et al 2008]“ for arbitrary, user-defined model errors N2 - A python implementation of an analytical variational Bayes algorithm of "Variational Bayesian inference for a nonlinear forward model", Chappell, Michael A., Adrian R. Groves, Brandon Whitcher, and Mark W. Woolrich, IEEE Transactions on Signal Processing 57, no. 1 (2008): 223-236, with an updated free energy equation to correctly capture the log evidence. The algorithm requires a user-defined model error allowing an arbitrary combination of custom forward models and measured data. KW - Implementation KW - Variational Bayesian inference KW - Nonlinear forward model PY - 2025 DO - https://doi.org/10.5281/zenodo.17804665 PB - Zenodo CY - Geneva AN - OPUS4-65268 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Ávila Calderón, Luis A1 - Han, Ying A1 - Matzak, Kathrin A1 - Olbricht, Jürgen A1 - Skrotzki, Birgit T1 - NFDI-MatWerk/IUC02 data schema for elevated temperature tensile data of Ni-based superalloys N2 - Strength characteristics, such as proof strength and tensile strength, of metallic materials are usually measured at room temperature. However, for high-temperature materials, the values at operational temperatures are equally important for analyzing the mechanical behavior of components or for designing purposes. Elevated temperature tensile tests (often referred to as hot tensile tests) generally enable the measurement of the same material parameters as those obtained at room temperature. Typically, tensile and proof strength, elongation after fracture, and reduction of area are analyzed, with the focus often being on proof strength. The attached data schema for elevated temperature tensile tests was developed within the German NFDI-MatWerk initiative (https://nfdi-matwerk.de/). It builds on a previously published creep data schema and follows a reference data methodology that has also been previously outlined. The presented schema constitutes a structured approach for collecting all relevant information on an elevated temperature tensile test experiment. Overall, this development, as defined in the previously published data schema for creep data, aims to provide a comprehensive hierarchical data description that can be implemented in data management platforms (such as electronic laboratory notebooks), facilitate consistent quality assessment across different users and data providers, and promote the alignment of datasets to the FAIR principles by providing easy interoperability and full reusability. The presented schema was initially developed for datasets of Ni-based high-temperature alloys. However, thanks to its modular structure, it can also be applied to tensile tests of various metallic and other materials. Although the focus is on elevated temperature tensile testing, the data schema also offers a solid foundation for documenting room temperature tensile tests. In such cases, an adjustment of the requirement profile might be necessary, and categories or entries specific to mechanical testing at elevated temperatures, such as “temperature-measuring system”, “specified temperature”, or “soaking time”, become irrelevant. Overall, a detailed approach was followed to ensure the collection of all relevant information, including both metadata and test results. This includes, for example, comprehensive descriptions of the material’s manufacturing history and of the laboratory equipment, and basic strength and deformation characteristic values. The resulting data schema aims to support the description and identification of high-quality datasets, which may qualify as reference data of materials. Our current definition of reference data of materials has been published elsewhere. It should be noted, however, that not all research datasets —depending on their origin and purpose— require this full level of detail. Nevertheless, the presented data schema can support data providers in evaluating the completeness and value of their datasets. This version of the data schema covers elevated temperature tensile tests on both single- and polycrystalline specimen materials. The terminology is aligned with DIN EN ISO 6892-1 and DIN EN ISO 6892-2. It is designed to record the use of temperature measurement using thermocouples and the use of contacting extensometer systems. The requirement profile refers to the highest quality class of reference data, taken from calibrated instruments, and which shall enable the following usages: 1. Checking one's own elevated temperature tensile test results on nominally similar material 2. Verification of own testing set-up (e.g., by testing the same or a similar material) 3. Using the data as input data for simulations in the context of design or alloy development KW - NFDI MatWerk KW - Referenzdaten KW - Zugversuch KW - CMSX-6 KW - Datenschema KW - NFDI MatWerk KW - CMSX-6 KW - Data schema KW - Reference data KW - Tensile test PY - 2025 UR - https://doi.org/10.5281/zenodo.17846436 DO - https://doi.org/10.5281/zenodo.17846435 PB - Zenodo CY - Geneva AN - OPUS4-65190 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Schreiber, Frank A1 - Kanaris, Orestis A1 - Nordholt, Niclas T1 - Consequences of benzalkonium chloride tolerance for selection dynamics and de novode novo resistance evolution driven by antibiotics N2 - Biocides are used in large amounts in industrial, medical, and domestic settings. Benzalkonium chloride (BAC) is a commonly used biocide, for which previous research revealed that Escherichia coli can rapidly adapt to tolerate BAC-disinfection, with consequences for antibiotic susceptibility. However, the consequences of BAC- tolerance for selection dynamics and resistance evolution to antibiotics remain unknown. Here, we investigated the effect of BAC -tolerance in E. coli on its response upon challenge with different antibiotics. Competition assays showed that subinhibitory concentrations of ciprofloxacin—but not ampicillin, colistin and gentamicin—select for the BAC-tolerant strain over the BAC-sensitive ancestor at a minimal selective concentration of 0.0013–0.0022 µg∙mL−1. In contrast, the BAC-sensitive ancestor was more likely to evolve resistance to ciprofloxacin, colistin and gentamicin than the BAC-tolerant strain when adapted to higher concentrations of antibiotics in a serial transfer laboratory evolution experiment. The observed difference in the evolvability of resistance to ciprofloxacin was partly explained by an epistatic interaction between the mutations conferring BAC -tolerance and a knockout mutation in ompF encoding for the outer membrane porin F. Taken together, these findings suggest that BAC -tolerance can be stabilized in environments containing low concentrations of ciprofloxacin, while it also constrains evolutionary pathways towards antibiotic resistance. KW - Antimicrobial surfaces KW - Biocides KW - Antimicrobial resistance KW - Antibiotics PY - 2025 UR - https://www.ncbi.nlm.nih.gov/bioproject/?term=PRJNA1282584 PB - National Library of Medicine CY - Bethesda AN - OPUS4-65221 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Chaurasia, Prashant Kumar A1 - Fabry, Çağtay A1 - Pittner, Andreas A1 - Rethmeier, Michael T1 - Tandem-GMAW: advanced pulsed and short cicuiting process mode experimental data N2 - This dataset consists of raw recordings for 5 Tandem gas metal arc welding experiments (Tandem-GMAW / T-GMAW). KW - T-GMAW KW - High power welding KW - Deposition efficiency KW - Life Cycle Assessment PY - 2025 DO - https://doi.org/10.5281/zenodo.17951724 PB - Zenodo CY - Geneva AN - OPUS4-65206 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Rosenbusch, Sjard Mathis A1 - Balzani, Daniel A1 - Unger, Jörg F. T1 - Regularization of softening plasticity models for explicit dynamics using a gradient-enhanced modified Johnson-Holmquist model N2 - The behavior of concrete under high strain rates is often described by plasticity models with softening, which is modeled by a reduction of the yield surface as a function of the local equivalent plastic strain. Among these are the RHT model, the K\&C model and the Johnson-Holmquist concrete model. These models are however local and therefore produce mesh-dependent results. In this contribution, the gradient-enhancement of such models is investigated. First, the mesh-dependency of these local formulations based on the analysis with a modified JH2 model as a representative for these constitutive formulations is demonstrated using a one-dimensional benchmark example. The central difference method is used as solver with a diagonal mass matrix obtained from a Gauß-Lobatto integration. In the benchmark, the width of the damaged zone decreases upon mesh-refinement and the dissipated plastic energy tends to zero. It is further shown that a significantly small safety factor for the critical time step is needed in order to achieve accurate results for the benchmark example. Next, two gradient-enhancement approaches are investigated. The enhancement is based on the inclusion of inertia and damping to the additional Helmholtz equation which enables the use of the central difference method as an explicit solver. In the first formulation, the yield surface and therefore the softening is formulated in terms of a nonlocal equivalent plastic strain. In the second approach, a hardening term which depends on the local equivalent plastic strain is introduced to the modified JH2 model in addition to the nonlocal softening. This approach is inspired by results from gradient plasticity in quasi-static loading scenarios. It is shown that the approach without hardening can still lead to mesh-dependent results while the model that includes hardening successfully inhibits strain localization and leads to a converging dissipated plastic energy. This is further confirmed in a two-dimensional wedge-splitting experiment where the damage pattern produced by the local model is mesh-dependent as well and the dissipated plastic energy tends to zero with mesh-refinement. The proposed nonlocal model with hardening results in a consistent damage pattern and the dissipated plastic energy converges. Furthermore, the nonlocal model with hardening is less sensitive to time step refinement, such that computational efficiency can be improved compared to the local model. The numerical experiments are implemented using the free and open-source tool FEniCSx. KW - Concrete modeling KW - Explicit Dynamics KW - FEniCS KW - Gradient plasticity KW - JH2 model KW - Mesh convergence PY - 2024 DO - https://doi.org/10.5281/zenodo.13983859 PB - Zenodo CY - Geneva AN - OPUS4-65083 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -