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Dissipative Particle Dynamics at Isothermal, Isobaric, Isoenergetic, and Isoenthalpic Conditions Using Shardlow-like Splitting Algorithms
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SYSNO ASEP 0368353 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Dissipative Particle Dynamics at Isothermal, Isobaric, Isoenergetic, and Isoenthalpic Conditions Using Shardlow-like Splitting Algorithms Author(s) Lísal, Martin (UCHP-M) RID, ORCID, SAI
Brennan, J.K. (US)
Bonet Avalos, J. (ES)Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 135, č. 20 (2011), s. 204105Number of pages 18 s. Language eng - English Country US - United States Keywords dissipative particle dynamics ; Shardlow-splitting algorithm ; coarse-grain model Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/08/0094 GA ČR - Czech Science Foundation (CSF) KAN400720701 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000297944600009 DOI 10.1063/1.3660209 Annotation Numerical integration schemes based upon the Shardlow-splitting algorithm (SSA) are presented for dissipative particle dynamics (DPD) approaches at various fixed conditions, including a constantenthalpy (DPD-H) method that is developed by combining the equations-of-motion for a barostat with the equations-of-motion for the constant-energy (DPD-E) method. The DPD-H variant is developed for both a deterministic (Hoover) and stochastic (Langevin) barostat, where a barostat temperature is defined to satisfy the fluctuation-dissipation theorem for the Langevin barostat. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2012
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