A Concurrent Multiscale Framework Coupling Direct Simulation Monte Carlo and Molecular Dynamics
Computational Physics
2025-06-03 v1 Mesoscale and Nanoscale Physics
Statistical Mechanics
Abstract
We present a new method to couple the Direct Simulation Monte Carlo (DSMC) algorithm with molecular dynamics (MD). The coupling approach generalizes prior coupling methods using a cell-based decision. The approach is supported by a lifting and restricting operator, which translate length and time scales between DSMC and MD. We verify the framework on basic conservation laws, and demonstrate its usability on a hypersonic flow example. Its accuracy gain is discussed in light of conventional DSMC simulations. Advantages and limitations are discussed, and additional use cases are highlighted.
Cite
@article{arxiv.2506.01924,
title = {A Concurrent Multiscale Framework Coupling Direct Simulation Monte Carlo and Molecular Dynamics},
author = {Tim Linke and Dane Sterbentz and Niels Grønbech-Jensen and Jean-Pierre Delplanque and Jonathan Belof},
journal= {arXiv preprint arXiv:2506.01924},
year = {2025}
}
Comments
29 pages, 12 figures