Complex Liquids in Porous Media

In order to understand nano-confined systems, which are of great interest for energy storage and catalysis applications, we employ various computer simulation methods to gain microscopic understanding, ranging from density functional theory to classical molecular simulations. In addition, we employ different coarse-graining approaches in order to bridge the gaps to effective continuum approaches which include all microscopic details.

Our research focuses on interfaces at the nano-scale, which play a crucial role in multiple technologies such as catalysis, energy storage, and in biological systems. The properties of materials at the nano-scale are fundamentally different from those at the macro-scale, and they are often responsible for the unique functionalities of many modern devices. However, physics at this scale is much more complex, as it is inherently a many-body problem and because continuum models used at larger scales usually break down.

Our main research lies in the development of multiscale simulation models that can bridge the gap between the microscopic details and the macroscopic behavior of materials. Our goal is to retrieve effective continuum-like models from the microscopic details, i.e. by starting from a Quantum Mechanical level and by successive upscaling steps, to better understand and predict the behavior of these materials. We use a combination of theoretical and computational methods, such as density functional theory and molecular dynamics simulations, to study the properties of materials at different length and time scales.

Our research topics include, but are not limited to:

  • Understanding the fundamental properties of interfaces at the nano-scale, such as electronic and thermal transport, mechanical properties, and chemical reactions.
  • Developing multiscale models that can predict the behavior and response of materials in different environments, such as under external fields
  • Applying our multiscale models to the study of real-world problems, such as energy storage, electronics and catalysis

For further Information, please refer to the Multiscale Materials Modeling Group page, or contact our experts listed below.

This image shows Alexander Schlaich

Alexander Schlaich


Group Leader

[Photo: Alexander Schlaich]

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