Work

Fast Brownian cluster dynamics

Year: 2024

Type: article

Abstract: We present an efficient method to perform overdamped Brownian dynamics simulations in external force fields and for particle interactions that include a hardcore part. The method applies to particle motion in one dimension, where it is possible to update particle positions by repositioning particle clusters as a whole. These clusters consist of several particles in contact. They form because particle collisions are treated as completely inelastic rather than elastic ones. Updating of cluster positions in time steps is carried out by cluster fragmentation and merging procedures. The presented method is particularly powerful at high collision rates in densely crowded systems, where collective movements of particle assemblies is governing the dynamics. As an application, we simulate the single-file diffusion of sticky hard spheres in a periodic potential.

Source: Computer Physics Communications

DOI: 10.1016/j.cpc.2024.109474

Authors: Alexander P. Antonov, Sören Schweers, Artem Ryabov, Philipp Maass

Institutions: Osnabrück University, Heinrich Heine University Düsseldorf, Charles University

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,410

Funders: Deutsche Forschungsgemeinschaft, Grantová Agentura České Republiky