Multiscale Modeling and Tribosimulation

How can materials and molecules be designed to improve the efficiency, performance and sustainability of industrial processes?

We develop simulation-based strategies that link the macroscopic behavior of materials and components to their underlying microscopic mechanisms. Our multiscale methods cover the quantum and atomic scales and extend to the continuum scale. These methods are complemented by data-driven approaches that enable faster and more accurate predictions.

We focus on interfaces under mechanical load and their chemical and physical interactions with fluids and the surrounding environment. We address industrial challenges such as:

Reducing friction and wear in tribological systems
Molecular design of lubricants and substitution of hazardous, environmentally harmful, expensive or poorly available substances
Optimizing material systems for novel energy generation and storage systems

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We support you in these application areas

R&D Services for Multiscale Modeling and Tribosimulation

Why should my company collaborate with Fraunhofer IWM on issues related to the functionality, efficiency, and sustainability of materials and molecules in industrial processes and products?

Multiscale Modeling and Tribosimulation Publications

We support you in these application areas

(Nearly) Frictionless and Low-Friction Systems

Superlubricity and low friction only occur when all components of a tribological system are perfectly compatible with one another. This requires an understanding of the underlying mechanisms at the atomic level, particularly in boundary and dry friction. We provide this understanding and use it to develop targeted design strategies.

High-Performance and Sustainable Lubrication

Optimizing lubricants requires a thorough understanding of the underlying mechanisms. This is particularly relevant when systems are operating at their performance limits or under electric fields. We create a digital representation of the confined lubricant to gain a mechanistic understanding and enable the targeted replacement of critical substances.

Wear-Optimized Machining Processes

In machining, surface finishing and forming processes, the efficiency of resources and the quality of the product depend on the interplay of material removal, wear of the cutting tool and use and consumption of lubricant. We analyze the system as a whole and optimize all relevant parameters.

Efficient Catalysis and Degradation Processes

Materials processing, corrosion, and the degradation of hazardous materials are based on the coupling of chemical reactions with mechanical work, which is often influenced by electric fields. We simulate these mechanochemical and electrochemical processes to control activation barriers, kinetics, and elementary processes.

Reliable Energy Generation and Storage

In electrical energy storage and generation systems, performance and lifetime are determined by degradation, corrosion, volume changes, contact losses and capacity losses. We predict the underlying mechanisms and derive optimization strategies at the material level.

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R&D Services for Multiscale Modeling and Tribosimulation

Computer-Aided Investigation and Control of Mechanochemical Processes

Many industrial processes are governed by chemical and mechanochemical reactions, such as those involved in the formation of low-friction or wear-protective tribofilms. We analyse reaction pathways and the kinetics of mechanochemical processes using quantum-mechanical simulations and machine-learning methods, taking into account mechanical and catalytic effects, with a particular focus on surfaces and interfaces. These insights and data provide guidelines for process optimization and accelerate the screening of molecules and materials.

Molecular and Continuum Models for Lubricants

We develop computer-based lubricant models using atomic and continuum mechanical methods. These models cover the chemical interaction between additives and surfaces, piezoviscosity, shear thinning, and elastohydrodynamics. Our models are particularly powerful where classical continuum approaches fail: in extremely thin lubricant films or at very high pressures.

Data-Driven Structure-Property Relationships

By analysing simulation and experimental data, we link macroscopic properties such as friction, viscosity, lubricant degradation or surface adsorption to the chemical and geometric structure of surfaces and molecules. The derivation of structure-property relationships finds application in design processes, in the search for alternatives to critical chemical compounds and in the formulation of numerical predictive models.

Optimization of Tribosystems Through the Combination of Experimental and Numerical Approaches

Even with the most advanced experimental analysis methods, it is almost impossible to observe friction and wear processes in situ. To overcome this limitation, we combine multiscale simulations with state-of-the-art analysis methods from our Tribology business unit and external partners. This approach sheds light on key tribological questions, such as how materials and lubricants change structurally under load and how tribofilms form.

Software Development, Data Analysis and Consulting

We support companies with industrial challenges related to tribology, modelling and chemical-mechanical processes, from the development of tailored simulation software and data analysis solutions to strategic consulting for building in-house expertise.

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Over 20 years of experience in multiscale modelling of materials and fluids, with established and innovative methods tailored to your specific problem.
Full spectrum of methods from the electronic to the continuum level. Microscopic causes and macroscopic effects are captured in a single model.
Close integration of simulation and experiment through collaboration with leading experimental groups inside and outside our institute, ensuring validated results and combined services from a single partner.
Experience with industrial problems through numerous cooperations with national and international companies across various industries, enabling an application-oriented approach.
Highest scientific standards through university affiliation and international networking, ensuring that you always benefit from state-of-the-art methods.

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