Gibbs ensemble simulation on polarizable models: Vapor-liquid equilibrium in Baranyai-Kiss models of water

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• 作者：F. Mou膷ka ; I. Nezbeda
• 关键词：Multi-particle move Monte Carlo ; Gibbs ensemble ; Vapor&ndash ; liquid-equilibria ; Polarizable water ; Baranyai&ndash ; Kiss model
• 刊名：Fluid Phase Equilibria
• 出版年：25 December, 2013
• 年：2013
• 卷：360
• 期：Complete
• 页码：472-476
• 全文大小：587 K

文摘

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.