Computer-Aided Monitoring and Control of Mechanochemical Processes

Many industrially relevant processes, such as the formation of low-friction or wear-protective tribofilms, are governed by chemical and mechanochemical reactions. Using quantum mechanical and ML-based simulation methods, we determine reaction pathways and the kinetics of critical mechanochemical processes, taking into account mechanical and catalytic effects, with a particular focus on surfaces and interfaces. The insights and data obtained provide guidelines for process optimization and accelerate the screening of molecules and materials.

• Simulation and optimization of the tribochemical formation of low-friction and wear-protective tribofilms)
• Optimization of tribological coatings (e.g. DLC, ceramics)
• Simulation and optimization of mechanochemical processes
• Process design for the efficient implementation of mechanochemical reactions
• Explanation of wear and fracture processes
• Prediction of wear, including under tribocorrosive conditions

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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Poseidon II

Energy Efficiency Through Extended Service Life of Bearings Under Tribocorrosive Operating Conditions

Development of innovative tribocorrosion-resistant materials and coatings for seal-less rolling and plain bearings in fluid-lubricated applications under extreme conditions (seawater, organic process media, cleaning agents) to increase service life and energy efficiency.

Project Profile: Poseidon II

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Prometheus

High-Performance Carbon Coatings for Friction-Optimized Engine Components

Development of innovative ta-C-based coatings and lubricants for the comprehensive tribological optimization of all critical engine components (valve train, piston rings, cylinder walls, connecting rods) to significantly reduce friction losses in internal combustion engines and thereby cut energy consumption and CO2 emissions by up to 40%.

Project Profile: Prometheus

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SupraSlide

Supra-sliding bearings for maximum energy efficiency and precision

SupraSlide aims to bring supra-lubrication from the laboratory into industrial applications. This enables the development of simple, cost-effective sliding bearings with extremely low coefficients of friction and energy savings of up to 90%.

Project Profile: SupraSlide

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CNTLub

Solid-State Lubrication Using Carbon Nanotubes: Fundamental Understanding of Transfer Layer Formation and Sliding Mechanisms Through Atomistics and Experimental Nanoanalytics

Investigation of the lubrication mechanisms of carbon nanotubes (CNTs) under high-load tribological conditions through multiscale analyses ranging from atomistics to macroscopic applications, with the aim of developing fluid-free, high-performance lubrication systems.

Project Profile: CNTLub

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GraLub

Mechanisms of Graphite Lubrication in Rolling Contacts

Investigation of transfer layer formation and sliding mechanisms of graphite as a solid lubricant in heavily loaded rolling contacts through multiscale experiments and atomistic simulations, with the goal of developing practical concepts for lifetime lubrication of heavily loaded rolling bearings.

Project Profile: GraLub

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Lube.Life

Sensor-based electronic system for the sustainable use of lubricants in industrial plants

The Lube.Life project targeted the development of an innovative approach to predict the behaviour of lubricants under demanding operating conditions. Sensor data, predictive online algorithms and simulated analytical data, including infrared spectra, are combined to provide a comprehensive evaluation of the lubricant. Since contamination, challenging environmental conditions or unplanned operating states can increase a lubricant's potential for damage, the latter is continuously determined online. Particular attention is paid to trigger factors, such as contaminants or compounds formed through chemical reactions, that significantly influence the damage potential.

Project Profile: Lube.Life

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Publications

Sylla, S.; Zeradjanin, D.; Jiang, X.; Staedler, T.; Moras, G.; Moseler, M.; Mayrhofer, L., Surface Passivation and Running-In of Hydrogenated Amorphous Carbon in Hydrogen-Containing Environments, ACS applied engineering materials 4/5 (2026) 2301-2318 Link

Ranjan, N.; Izadi, Z.; Gaiser, P.; Belén Camarada, M. B.; Sharma, R.; Weber, A.; Daub, M.; Hu, Q.; Fiederle, M.; Mayrhofer, L.; Moseler, M.; Fischer, A.; Walter, M.; Esser, B.; Balzer, B. N., Contact Electrification via Redox-Active Molecules, Angewandte Chemie. International edition 65/1 (2025) Art. e10031, 12 Seiten  Link

Lin, Q.; Chen, S.; Li, H.; Sun, Z.; Zhang, Z.; Dienwiebel, M.; Moseler, M.; Shen, B., Covalently armoring graphene on diamond abrasives with unprecedented wear resistance and abrasive performance, International Journal of Machine Tools and Manufacture 206 (2025) Art. 104254  Link

Mayrhofer, L.; Mokhtar, M.; Walter, M.; Moseler, M., Oxidized Mechanoradicals Drive Triboelectricity in Polytetrafluoroethylene: A First Principle Understanding, Journal of physical chemistry. C, Nanomaterials and interfaces 129/43 (2025) 19592-19607, 16 pages Link

Zarshenas, M.; Kuwahara, T.; Szczefanowicz, B.; Klemenz, A.; Mayrhofer, L. ; Pastewka, L.; Moras, G.; Bennewitz, R.; Moseler M., Transient Formation of Single Layer Diamond During Friction Force Microscopy of SiC-Supported Epitaxial Graphene, Advanced Materials Interfaces (2025) Art. E00511, 12 pp. Link

Zeradjanin, D.; Sylla, S.; Hirte, T.; Mayrhofer, L.; Staedler, T.; Moseler, M.; Jiang, X., Analysis of a-C:H running-in behavior in hydrogen-containing atmosphere, Wear 580-581 (2025) Art. 206285 Link

Zouina, O.; Klemenz, A.; Schmitt, M. O.; Morstein, C. E.; Joerger, A.; Bischofberger, A.; Dienwiebel, M.; Moseler, M.; Albers, A., Graphite Lubrication for Rolling Bearings: A Multiscale Analysis, Tribology transactions 68/5 (2025) 1014-1035 Link

Peeters, S.; Kuwahara, T.; Härtwig, F.; Makowski, S.; Weihnacht, V.; Lasagni, A.-F.; Dienwiebel, M.; Moseler, M.; Moras, G., Surface depassivation via B-O dative bonds affects the friction performance of B-doped carbon coatings, ACS applied materials & interfaces 16/14 (2024) 18112-18123 Link

Superlubricity of Silicon-Based Ceramics Sliding against Hydrogenated Amorphous Carbon in Ultrahigh Vacuum: Mechanisms of Transfer Film Formation, T Kuwahara, Y Long, A Sayilan, T Reichenbach, JM Martin, ... ACS Applied Materials & Interfaces 16 (6), 8032–8044 Link

Walter, M.; Linsler, D.; König, T.; Gäbert, C.; Reinicke, S.; Moseler, M.; Mayrhofer, L., Mechanochemical activation of anthracene [4+4] cycloadducts, The journal of physical chemistry letters. Online journal 14/6 (2023) 1445-1451 Link

MacLucas, T.; Klemenz, A.; Grünewald, P.; Presser, V.; Mayrhofer, L.; Moras, G.; Suarez, S.; Dienwiebel, M.; Mücklich, F.; Moseler, M., Multiwall carbon nanotubes for solid lubrication of highly loaded contacts, ACS applied nano materials 6/3 (2023) 1755-1769 Link

Morstein, C. E.; Klemenz, A.; Dienwiebel, M.; Moseler, M., Humidity-dependent lubrication of highly loaded contacts by graphite and a structural transition to turbostratic carbon, Nature Communications 13 (2022) Art. 5958, 16 pages Link

Reichenbach, T.; Moras, G.; Pastewka, L.; Moseler, M., Solid-Phase Silicon Homoepitaxy via Shear-Induced Amorphization and Recrystallization, Physical review letters 127/12 (2021) Art. 126101, 6 pages Link

Salinas Ruiz, V. R.; Kuwahara, T.; Galipaud, J.; Masenelli-Varlot, K.; Ben Hassine, M.; Héau, C.; Stoll, M.; Mayrhofer, L.; Moras, G.; Martin, J. M.; Moseler, M.; Barros Bouchet, M.-I. de, Interplay of mechanics and chemistry governs wear of diamond-like carbon coatings interacting with ZDDP-additivated lubricants, Nature Communications 12 (2021) Art. 4550, 15 pages Link

Long, Y.; Kuwahara, T.; Barros Bouchet, M.-I. de; Ristic, A.; Dörr, N.; Lubracht, T.; Dupuy, L.; Moras, G.; Martin, J. M.; Moseler, M., In Situ Synthesis of Graphene Nitride Nanolayers on Glycerol-Lubricated Si3N4 for Superlubricity Applications, ACS applied nano materials 4/3 (2021) 2721-2732 Link

Kuwahara, T.; Long, Y.; Barros Bouchet, M.-I. de; Martin, J. M.; Moras, G.; Moseler, M., Superlow friction of a-C:H coatings in vacuum: Passivation regimes and structural characterization of the sliding interfaces, Coatings 11/9 (2021) Art. 1069, 15 pages Link

Kuwahara, T.; Romero, P. A.; Makowski, S.; Weihnacht, V.; Moras, G.; Moseler, M., Mechano-chemical decomposition of organic friction modifiers with multiple reactive centres induces superlubricity of ta-C, Nature Communications 10 (2019) Art. 151, 11 pages Link

Moras, G.; Klemenz, A.; Reichenbach, T.; Gola, A.; Uetsuka, H.; Moseler, M.; Pastewka, L., Shear melting of silicon and diamond and the disappearance of the polyamorphic transition under shear, Physical review materials 2/8 (2018) Art. 083601, 6 pages Link

Kuwahara, T.; Moras, G.; Moseler, M., Friction regimes of water-lubricated diamond (111): Role of interfacial ether groups and tribo-induced aromatic surface reconstructions, Physical review letters 119/9 (2017) Art. 096101, 6 pages Link

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