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Molecular Dynamics of Heterogeneous Systems on GPUs and Their Application to Nucleation in Gas Expanding to a Vacuum
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SYSNO ASEP 0553346 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Molecular Dynamics of Heterogeneous Systems on GPUs and Their Application to Nucleation in Gas Expanding to a Vacuum Author(s) Celný, David (UT-L) ORCID
Klíma, M. (CZ)
Kolafa, J. (CZ)Number of authors 3 Source Title Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 17, č. 12 (2021), s. 7397-7405Number of pages 8 s. Publication form Print - P Language eng - English Country US - United States Keywords energy ; chemical calculations ; cluster chemistry ; nucleation ; molecules Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GX21-26601X GA ČR - Czech Science Foundation (CSF) Method of publishing Limited access Institutional support UT-L - RVO:61388998 UT WOS 000752980200008 EID SCOPUS 85120382454 DOI https://doi.org/10.1021/acs.jctc.1c00736 Annotation 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. Workplace Institute of Thermomechanics Contact Marie Kajprová, kajprova@it.cas.cz, Tel.: 266 053 154 ; Jana Lahovská, jaja@it.cas.cz, Tel.: 266 053 823 Year of Publishing 2022 Electronic address https://pubs.acs.org/doi/10.1021/acs.jctc.1c00736
Number of the records: 1