Summary of Research done by the Multi-Scale Materials Modelling Group

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

MAICoS is the acronym for Molecular Analysis for Interfacial and Confined Systems. It is an object-oriented python toolkit for analysing the structure and dynamics of interfacial and confined fluids from molecular simulations. Combined with MDAnalysis, MAICoS can be used to extract density profiles, dielectric constants, structure factors, or transport properties from trajectories files, including LAMMPS, GROMACS, CHARMM or NAMD data. MAICoS is open source and is released under the GNU general public license v3.0.

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