In this school, students learn to conduct coarse-grained and lattice-based simulations suitable for modeling energy materials, but also in the broad fields of statistical physics, and soft matter, using the software ESPResSo (espressomd.org) and waLBerla (walberla.net). ESPResSo is an open-source particle-based simulation package with a focus on coarse-grained molecular dynamics models. In addition, it offers a wide range of schemes for solving electrostatics, magnetostatics, hydrodynamics and electrokinetics, as well as algorithms for active matter and chemical reactions[1].

ESPResSo consists of an MPI-parallelized simulation core written in C++ and a scripting interface in Python which integrates well with science and visualization Python packages, such as numpy and PyOpenGL. ESPResSo relies on waLBerla, a high performance lattice-Boltzmann library, for hydrodynamics and other lattice-based schemes for electrokinetics and related fields[2].

In this school, after an introduction to particle-based simulations and the software interface, we will focus on the necessary physics to study energy materials. We will explore topics such as electrostatics in confinement, chemical reactions and catalysis, electrophoretic mobility, diffusion, and electrokinetics. In addition to particle-based approaches, we will cover the lattice-Boltzmann method for hydrodynamic interactions and a diffusion-advection-reaction solver for modelling electrokinetics and catalysis.

Lectures will provide an introduction to the physics and model building of these systems as well as an overview of the necessary simulation algorithms. During the afternoon, students will practice running their own simulations in hands-on sessions.

Many of the lectures and hands-on sessions will be taught by developers of the software. Hence, the school will also provide a platform for discussion between developers and users about the future of the software. Moreover, users can get advice on their specific simulation projects. Time will also be dedicated to research talks, which illustrate how the simulation software is applied, and which provide further background in the physics of energy materials.