Gibbs Ensemble Simulation on Polarizable Models: Vapor-liquid Equilibrium in Baranyai-Kiss Models of Water

0424669 - ÚCHP 2014 RIV NL eng J - Journal Article
Moučka, F. - Nezbeda, Ivo
Gibbs Ensemble Simulation on Polarizable Models: Vapor-liquid Equilibrium in Baranyai-Kiss Models of Water.
Fluid Phase Equilibria. Roč. 360, DEC 25 (2013), s. 472-476. ISSN 0378-3812. E-ISSN 1879-0224
Grant - others:GA MŠMT(CZ) LH12019
Institutional support: RVO:67985858
Keywords : multi-particle move monte carlo * Gibbs ensemble * vapor-liquid-equilibria
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.241, year: 2013

The multi-particle-move Monte Carlo methodology is implemented for Gibbs ensemble Monte Carlo (GEMC) simulations and applied to two recent Baranyai-Kiss polarizable models of water. In addition to obtaining and reporting the GEMC data for the considered models, attention is paid also to technical parts of simulations, particularly to the long-range corrections. A detailed analysis identifies the reasons for discrepancies found between the present results and those reported in literature. The problem lies in the application of incomplete long-range corrections in previous studies. It turns out that in fact both considered models are in better agreement with experiment than originally reported.
Permanent Link: http://hdl.handle.net/11104/0230711