Software Development, Data Analysis and Consulting

With many years of experience at the forefront of our field and as a trusted partner of national and international companies, we provide consulting for industrial challenges in the areas of tribology, modelling and chemical-mechanical processes. In addition, we offer our expertise in modelling and software development for tailored solutions in the implementation of numerical models and data analysis.

• Consulting on multiscale modelling, data-driven material design, microscopic processes in materials and tribology
• Development of solvers for continuum fluid mechanics
• Training and testing of interatomic machine learning potentials
• Analysis of tribological data and development of molecular descriptors for the screening of materials and molecules for tailored adsorption, viscosity and surface film formation
• Development of workflows, data structures and AI tools for the simulation and screening of molecules and materials in tribology, in particular for the substitution of harmful chemical compounds

Reference Projects

CILANTRO

Carbon-negative cement: a tribological solution for the decarbonization, silication, and carbon sequestration of limestone

CILANTRO is pursuing an innovative approach to cement production that drastically reduces CO₂ emissions. This approach replaces energy-intensive high-temperature processes with mechanochemical activation using hydrogen. This enables CO₂-negative cement production while simultaneously generating valuable byproducts for the chemical industry.

Drawing on its expertise in multiscale materials modeling, Fraunhofer IWM will simulate and elucidate the mechanochemical processes underlying the CILANTRO technology and identify opportunities for optimization.

Project Profile: Cilantro

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LubeTwin

Development of the continuum-physics core of a digital twin for tribological contacts under boundary and mixed lubrication conditions

The ERC-funded LubeTwin project aims to optimize lubrication in machines and technical systems that rely on highly loaded friction contacts. At the heart of the project is the development of a digital twin that models all lubrication regimes - from dry friction to hydrodynamic lubrication. Using advanced molecular dynamics simulations and machine learning, LubeTwin aims to link the atomic processes of friction with macroscopic friction in technical components. This approach is intended to make friction-inducing mechanisms - which are difficult to study experimentally - computationally accessible.

Project Profile: LubeTwin

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Fluorbest

Fluoropolymers - Research, Assessment, and Evaluation of Substitution Options in Technical Applications

Substitution of fluoropolymers. Development of an assessment methodology that takes into account materials science, technical, and ecotoxicological aspects. Extensive research on substitution needs and the current state of the art, particularly in the field of seals. Use of digital tools such as AI-supported data analysis and semantic structuring of data.

Project Profile: Fluorbest

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Reichenbach, T.; Sylla, S.; Mayrhofer, L.; Romero, P.; Schwarz, P.; Moseler, M.; Moras, G.; An all-atom force field for dry and water-lubricated carbon tribological interfaces, Journal of physical chemistry. C, Nanomaterials and interfaces, 128/11 (2024) pp. 4699-4721 Link

Grigorev, P.; Frérot, L.; Birks, F.; Gola, A.; Golebiowski, J.; Grießer, J.; Hörmann, J. L.; Klemenz, A.; Moras, G.; Nöhring, W. G.; Oldenstaedt, J. A.; Punit, P.; Rocke, T.; Reichenbach, T.; Shenoy, L.; Walter, M.; Wengert, S.; Kermode, J. R.; Zhang, L.; Pastewka, L.; matscipy: materials science at the atomic scale with Python, The journal of open source software: JOSS. Online journal, 9/93 (2024) Art. 5668, 10 pp. Link

Codrignani, A. R.; Peeters, S.; Holey, H.; Stief, F.; Savio, D.; Pastewka, L.; Moras, G.; Falk, K.; Moseler, M.; Toward a continuum description of lubrication in highly pressurized nanometer-wide constrictions: The importance of accurate slip laws, Science advances, 9/48 (2023) Art. eadi 264, 17 pp. Link

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