Molecular Dynamics of Heterogeneous Systems on GPUs and Their Application to Nucleation in Gas Expanding to a Vacuum

0553346 - ÚT 2022 RIV US eng J - Journal Article
Celný, David - Klíma, M. - Kolafa, J.
Molecular Dynamics of Heterogeneous Systems on GPUs and Their Application to Nucleation in Gas Expanding to a Vacuum.
Journal of Chemical Theory and Computation. Roč. 17, č. 12 (2021), s. 7397-7405. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GX21-26601X
Institutional support: RVO:61388998
Keywords : energy * chemical calculations * cluster chemistry * nucleation * molecules
OECD category: Physical chemistry
Impact factor: 6.578, year: 2021
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/acs.jctc.1c00736

Expansion of water vapor through a small orifice to a vacuum produces liquid or frozen clusters which in the experiment serve as model particles for atmospheric aerosols. Yet, there are controversies about the shape of these clusters, suggesting that the nucleation process is not fully understood. Such questions can be answered by molecular dynamics simulations however, they require microsecond-scale runs with thousands of molecules and accurate energy conservation. The available highly parallel codes typically utilize domain decomposition and are inefficient for heterogeneous systems as clusters in a dilute gas. In this work, we present an implementation of molecular dynamics on graphics processing units based on the Verlet list and apply it to several systems for which experimental data are available. We reproduce sufficiently sized clusters but not the experimentally observed clusters of irregular shape.
Permanent Link: http://hdl.handle.net/11104/0329639