Using the virtual microscope to gain insight into materials.

Multiscale Modeling and Tribosimulation

We perform numerical simulations on various scales into the static and dynamic properties of material systems in order to understand the relationship between the macroscopic material, component and process properties and the micro-structural mechanisms. This allows us to bridge the gap between quantum theory, atomistics, mesoscopy and continuum theories to make fundamental improvements to industrial material synthesis methods and process controls. Our findings are used to reduce friction and wear in tribological systems as well as in the knowledge-based design of nano-materials and suspensions.

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SimPARTIX

 

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Simulations as a 'numerical magnifying glass' for identifying nano and micro-scale design rules.

Development of methods and algorithms for our partners’ multiscale problems.

Knowledge-based reduction of trial-and-error iterations during product development.

Modeling of tribological systems with the aim of minimizing friction and wear.

Mechanism-based simulations of various coating processes.

Meso-particle descriptions of granular materials and fluid processes in complex fluids (e.g. suspensions)

Maximization of the inherent potential of nano-technology by predicting new large-scale effects.

Topics

 

Multiscale modeling

 

Continuum description of processes and materials requires reliable constitutive material equations to successfully predict material and component behavior. In the past, an empirical formulation of these constitutive laws was usually the only possibility. Now, however, they can be reduced to their basic mechanisms through mesoscopic, atomistic, and quantum mechanical modeling and significantly improved. Scale coupling allows for a seamless description of material systems ...

 

Nanotribology 


The complexity of friction phenomena results from their being inherently multiscale. The computer aided design of tribocontacts is therefore able to handle all scales of the atomistic description of the contact up to the elasto-hydrodynamics of the lubrication gap. Quantum chemical calculations describe possible reactions between basic lubricants, additives, oxygen and the involved surface. Molecular dynamic simulations provide the boundary conditions for continuum-mechanical lubricant ...

 

Layer growth processes


The optimum design of coating processes is still complicated by the need for a large number of preliminary tests. The simulation helps here to drastically reduce the process window, identifying the relevant microscopic mechanisms that lead to a desired microstructure or topography.

 

Particle simulation

 

Particle-based simulation methods are used and further developed to simulate the manufacturing processes with particle materials, liquids or suspensions. The discrete element method (DEM) describes the morphology, interaction and dynamics of individual grains. When combined with dissipative particle dynamics (DPD), it is well suited for the simulation of suspensions, such as those used as an abrasive in silicon wafer wire-sawing. Fluids with complex rheology can be described with the aid ...

 

Nanomaterials

 

Scale approaches are often used in the miniaturization of components, i.e. one assumes that the physics that exist in large systems also hold true on a small scale. However, if the dimensions of a component or a material’s structural unit exceed a certain intrinsic size (for example, the de-Broglie wavelength of conduction electrons), the material can exhibit completely new properties. The hopes frequently placed in nanotechnology are reliant on the possibility of controlling these properties through ...

 

Nanocatalysts


The search for optimal catalytic systems benefits from a fundamental understanding of the energetics and steric effects of the desired chemical reactions. Detailed calculations of heterogeneous catalysts can be carried out using density functional theory. Catalysts from supported nanoclusters are particularly interesting in this respect, because they often have higher catalytic activity than the corresponding systems with larger active centers...

 

Nano- and microfluidics

 

The flow of small quantities of liquids in containers, as well as with free surfaces, can be simulated very realistically using molecular dynamics and smoothed particle hydrodynamics. Beneficiaries of these calculations include designers of nano - and microfluidic components, such as capillary pumps, injection nozzles and fluid switches. Tribology also benefits from a better understanding of lubrication dynamics in narrow crevices...

 

Li-Ion batteries


Modern battery technology increasingly relies on nano-structured materials for cathodes and anodes. Using atomistic methods, it is possible to represent the transport processes to the surface, the intercalation of lithium in the materials, and any chemical degeneration mechanisms of the electrolytes on the electrodes. This supports the process understanding, which in turn can be used to optimise the materials involved...

 

Carbon nanotubes

 

As described in the quote from Nobel laureate Richard E. Smalley, the outstanding electrical and mechanical properties of carbon nanotubes (CNT) offer a very promising future for applications in electronics, as well as being candidates for the targeted improvement of material properties of hybrid CNT systems. Simulation methods from density functional theory to molecular dynamics deliver important results about the intrinsic properties of CNT. But above all they lead to an understanding ...

 

Publications regarding Multiscale modeling and tribosimulation


Contributions to newspapers, books and conferences as well as dissertations and project reports...

SimPARTIX

SimPARTIX® is an innovative and powerful simulation tool for modeling the dynamics of granular materials and complex fluids on the basis of particles: www.simpartix.com

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