Isobaric Molecular Dynamics Version of the Generalized Replica Exchange Method (gREM): Liquid鈥揤apor Equilibrium

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• 作者：Edyta Ma艂olepsza ; Maxim Secor ; Tom Keyes
• 刊名：Journal of Physical Chemistry B
• 出版年：2015
• 出版时间：October 22, 2015
• 年：2015
• 卷：119
• 期：42
• 页码：13379-13384
• 全文大小：419K
• ISSN：1520-5207

文摘

A prescription for sampling isobaric generalized ensembles with molecular dynamics is presented and applied to the generalized replica exchange method (gREM), which was designed to simulate first-order phase transitions. The properties of the isobaric gREM ensemble are discussed, and a study is presented for the liquid鈥搗apor equilibrium of the guest molecules given for gas hydrate formation with the mW water model. Phase diagrams, critical parameters, and a law of corresponding states are obtained.