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Title: Isobaric molecular dynamics version of the generalized replica exchange method (gREM): Liquid–vapor equilibrium

A prescription for sampling isobaric generalized ensembles with molecular dynamics is presented and applied to the generalized replica exchange method (gREM), which was designed for simulating first-order phase transitions. The properties of the isobaric gREM ensemble are discussed and a study is presented of the liquid-vapor equilibrium of the guest molecules given for gas hydrate formation with the mW water model. As a result, phase diagrams, critical parameters, and a law of corresponding states are obtained.
Authors:
 [1] ;  [1] ;  [1]
  1. Boston Univ., Boston, MA (United States)
Publication Date:
Grant/Contract Number:
SC0008810
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 119; Journal Issue: 42; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Research Org:
Boston Univ., MA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Orgs:
Boston University Center for Computational Science
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; phase transitions; liquid-vapor; computer simulation; algorithm design
OSTI Identifier:
1247477

Malolepsza, Edyta, Secor, Maxim, and Keyes, Tom. Isobaric molecular dynamics version of the generalized replica exchange method (gREM): Liquid–vapor equilibrium. United States: N. p., Web. doi:10.1021/acs.jpcb.5b07614.
Malolepsza, Edyta, Secor, Maxim, & Keyes, Tom. Isobaric molecular dynamics version of the generalized replica exchange method (gREM): Liquid–vapor equilibrium. United States. doi:10.1021/acs.jpcb.5b07614.
Malolepsza, Edyta, Secor, Maxim, and Keyes, Tom. 2015. "Isobaric molecular dynamics version of the generalized replica exchange method (gREM): Liquid–vapor equilibrium". United States. doi:10.1021/acs.jpcb.5b07614. https://www.osti.gov/servlets/purl/1247477.
@article{osti_1247477,
title = {Isobaric molecular dynamics version of the generalized replica exchange method (gREM): Liquid–vapor equilibrium},
author = {Malolepsza, Edyta and Secor, Maxim and Keyes, Tom},
abstractNote = {A prescription for sampling isobaric generalized ensembles with molecular dynamics is presented and applied to the generalized replica exchange method (gREM), which was designed for simulating first-order phase transitions. The properties of the isobaric gREM ensemble are discussed and a study is presented of the liquid-vapor equilibrium of the guest molecules given for gas hydrate formation with the mW water model. As a result, phase diagrams, critical parameters, and a law of corresponding states are obtained.},
doi = {10.1021/acs.jpcb.5b07614},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 42,
volume = 119,
place = {United States},
year = {2015},
month = {9}
}