Molecular simulations for adsorption and diffusion in nanoporous materials, modeling of ionic liquids and other applications

About the workshop

The workshop focuses on a practical understanding of molecular simulations of fluids, ionic liquids, and nanoporous materials and applying the RASPA molecular simulation code to practical examples. The duration is 3.5 days, with lectures in the morning and exercises in the afternoon.

Students will learn the theoretical foundations of Molecular Dynamics and Monte Carlo with the aim of understanding the benefits and limitations of the algorithms, as well as the practical side of performing molecular simulations: setting up the system, constructing input files for molecules and frameworks, choosing and setting up a force field, understanding input settings, and analyzing the results. We will use our publicly available code RASPA for the workshop, but the gained knowledge and understanding are also directly applicable to other software.

Participants will need to bring their own laptop (Mac, Linux or Windows).