Simulating energy materials with ESPResSo and waLBerla
Location: CECAM-DE-SMSM, Institute for Computational Physics, University of Stuttgart, Stuttgart
- Stephan Gekle (Universität Bayreuth, Germany)
- Timo Jacob (Ulm University, Germany)
- Laura Scalfi (Freie Universität Berlin, Germany)
- Peter Košovan (Charles University, Prague, Czech Republic)
- Céline Merlet (Toulouse III - Paul Sabatier University, France)
- Mathieu Salanne (Sorbonne University, Paris, France)
- Svyatoslav Kondrat (Institute of Physical Chemistry, Warsaw, Poland)
This school will teach the physics and simulation methods used to study energy materials. We will explore topics such as electrostatics in confinement, chemical reactions and catalysis, electrophoretic mobility, diffusion, and electrokinetics.
We will first introduce particle-based approaches and Monte Carlo schemes to model reactions in chemical systems. Then, 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.
As an on-site participant, you have the opportunity to bring a poster to introduce your work to your peers. We welcome submissions on both planned and ongoing research projects, done with or without ESPResSo, as long as they fit to the general themes of energy materials, fluid dynamics or soft matter physics.
Everyone bringing a poster is invited to present it in a 1 minute lightning talk during the poster session. The poster boards will remain up for the entire duration of the school.
We use interactive Jupyter notebooks to teach concrete applications of the simulation methods introduced in the lectures. These notebooks outline physical systems relevant to soft matter physics and sketch simulation scripts written for the ESPResSo package using the Python language. A few parts of these scripts are hidden and need to be completed by participants, with the help of the ESPResSo user guide and tutors.
We offer tutoring to all on-site participants and to a small number of online participants via Zoom. These exercises can also be carried out in self-study using the web browser via Binder or Gitpod, and all exercises have hidden solutions that can be revealed at any time.
In this school, students learn to conduct coarse-grained and lattice-based simulations suitable for modeling energy materials, but which can easily be transferred to other fields of statistical physics and soft matter physics, 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.
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.
ESPResSo should not be confused with the similarly named Quantum ESPRESSO software.
This school is primarily planned as an on-site event. Lectures and talks will be streamed live on Zoom for online participants.
Hands-on sessions will be tutored by experienced ESPResSo users and developers. There will be additional opportunities for scientific exchange during the user & developer meeting, poster session, Q&A sessions and social events (scientific speed dating, BBQ, city tour, speakers' dinner).
A preliminary schedule is available as a PDF file in the Documents tab. A more detailed version will be made available in the summer, once all speakers have confirmed their time slots. The school ends on Friday at 1pm.
There is a social event on Monday with a BBQ, a poster session on Tuesday and a city tour on Thursday. The speaker's dinner is open to all participants, however we can only cover the expenses of the speakers.
Applying for this school
Attendance to the school is free of charge. We offer the following modes of attendance:
- on-site: access to lectures, tutored exercises, poster session
- online: access to lectures and tutored exercises (upon request)
- online: access to lectures only (default if tutored exercises are not requested)
When applying, be sure to provide a motivation and a CV, as we will use that information to select participants. This school will be held with a strong emphasis on on-site participation. If at all possible, we suggest you join us in Stuttgart to enjoy a close interaction with other participants and the ESPResSo development team, and showcase your research with a scientific poster.
If you apply for online attendance, please mention whether you are interested in the live lectures + online hands-on sessions, or the live lectures only. While we will accept all applications for online attendance, the number of seats for online hands-on sessions is limited; we will give priority based on the motivation and CV. If you are on the waiting list when the event starts and no seat is free, you will still be able to do the exercises in your web browser, although without the support of our tutors.
We strongly recommend that you apply before August 2023. The online tutoring group is usually fully booked by then, and finding an affordable hotel in August or September is not easy. The application deadline is set to October because online participants who do not request tutoring can be accepted until the event start.
Travel plans and accommodation
We recommend that you look for a hotel well in advance. Hotels in the area will be in high demand since a fair is organized at the same time as this school. The International Student Hotel has affordable prices for students, and we have a small contingency of rooms reserved until August 1 in that hotel. Once you are accepted for on-site participation, you can request one of the reserved rooms from the organizers, in the limit of available rooms. We will put you in relation with the hotel, however we the organizers won't ask you for your credit card information, and we won't forward your personal information to a third-party without seeking your consent first.
We will be happy to provide you with a formal invitation letter for a Visa application. Simply mention it in your application.
Prerequisites and content levels
This school teaches advanced concepts in soft matter physics and is suitable for students pursuing a Master's degree or a doctorate in a relevant field, such as physics or chemical engineering. Recorded lectures from past iterations of the school are available in the "Documents" tab. Familiarity with the Python programming language is required for hands-on sessions.
- 12 hours of lectures (basic: 3 hours, intermediate: 5 hours, advanced: 4 hours)
- 9 hours of hands-on sessions (basic: 3 hours, intermediate: 3 hours, advanced: 3 hours)
- 4 hours of scientific talks
If you have questions about the event, feel free to contact the organizers at espresso(at)icp.uni-stuttgart.de.
This event is made possible thanks to the support from the ESPResSo MD organization, CECAM, the ICP, the DFG and MultiXscale.
Jean-Noël Grad (University of Stuttgart) - Organiser & speaker
Christian Holm (University of Stuttgart) - Organiser & speaker
Alexander Schlaich (University of Stuttgart) - Organiser & speaker
Rudolf Weeber (University of Stuttgart, Institute for Computational Physics) - Organiser & speaker