title: Isobaric Molecular Dynamics Version of the Generalized Replica Exchange Method (gREM): Liquid-Vapor Equilibrium.
abstract: 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-vapor 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.
authors.affiliation: Department of Chemistry, Boston University , Boston, Massachusetts 02215-2521, United States.
authors.forename: Edyta
authors.initials: E
authors.lastname: Małolepsza
authors.affiliation: Department of Chemistry, Boston University , Boston, Massachusetts 02215-2521, United States.
authors.forename: Maxim
authors.initials: M
authors.lastname: Secor
authors.affiliation: Department of Chemistry, Boston University , Boston, Massachusetts 02215-2521, United States.
authors.forename: Tom
authors.initials: T
authors.lastname: Keyes