Multiscale Materials Modeling

Independent Junior Research Group for

Gruppenbild der JRG Schlaich
Group picture (18 April 2023) of the group; from left Alexander Schlaich, Philipp Stärk, Henrik Jäger, Adyant Agrawal.

Liquids at interfaces and especially in strong confinement show behavior that differs significantly from their counterparts in bulk. These effects are commonly exploited e.g. in porous materials for industrial processes such as purification, catalysis or energy storage, yet a detailed understanding of the microscopic details is often only emerging owing to intrinsic the multiscale nature. More in detail, at any (semi-) conducting surface, the movements of electrons and holes can strongly couple to the dynamics of ions in the electrical double layer, leading to new emerging phenomena in ionotronics such as memristors or electrolyte-gated transistors. The challenge here is to bridge the different length-scales involved, ranging from interfacial effects where quantum effects need to be considered to applications such as microfluidic setups or catalysis in hierarchical materials.

We employ various computer simulation methods to gain microscopic ranging from density functional theory to classical molecular simulations and employ different coarse-graining approaches in order to bridge the gaps to effective continuum approaches which include all microscopic details. Of major interest for applications are electrostatic interactions which in such systems become tensorial and anisotropic as well as the impact of interfaces and confinement on transport properties. We combine insights from molecular simulations with data-driven accompanied with rigorous statistical mechanics approaches

Feel free to contact us if you are interested in joining our group as a student or researcher, or in collaborating on common interests!

Current Science News

We welcome Adyant Agrawal

We are happy to announce that postdoctoral researcher Adyant Agrawal is joining our group to work on the behavior of nano-confined CO2 in water among many other projects.

MAICoS Release Version 0.7

We are happy to announce that we have released version 0.7 of our software library MAICoS (see the repo on gitlab)! This new version comes with the ability to analyse spherically symmetric systems and with lots of improvements to the documentation, including detailled theoretical descriptions.

As always it is available through pip and also through anaconda.

MAICoS Coding Meeting December 2022

After our successful coding meeting for the software package MAICoS in the summer of 2022, we again met with our international team of developers from the 7. to 9. December of 2022. Most of the work done during this meeting was towards our new release 0.7, which now adds the ability to perform dielectric analysis of fluid solid interfaces with spherical and cylindrical symmetries.

This image shows Alexander Schlaich

Alexander Schlaich


Independent Junior Research Group Leader for Multiscale Materials Modeling

This image shows Sabine Raaf

Sabine Raaf



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