Dissipative Particle Dynamics at Isothermal, Isobaric, Isoenergetic, and Isoenthalpic Conditions Using Shardlow-like Splitting Algorithms

0368353 - ÚCHP 2012 RIV US eng J - Journal Article
Lísal, Martin - Brennan, J.K. - Bonet Avalos, J.
Dissipative Particle Dynamics at Isothermal, Isobaric, Isoenergetic, and Isoenthalpic Conditions Using Shardlow-like Splitting Algorithms.
Journal of Chemical Physics. Roč. 135, č. 20 (2011), s. 204105. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GA203/08/0094; GA AV ČR KAN400720701
Grant - others:ARL(US) W911NF-10-2-0039; MECSG(ES) CTQ2008-06469; GA UJEP(CZ) 53222 15 0005 01
Institutional research plan: CEZ:AV0Z40720504
Keywords : dissipative particle dynamics * Shardlow-splitting algorithm * coarse-grain model
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.333, year: 2011

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.
Permanent Link: http://hdl.handle.net/11104/0202723