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

Journal Article · · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
 [1];  [2];  [2]
  1. Boston Univ., Boston, MA (United States); Boston University, Dept. of Chemistry
  2. Boston Univ., Boston, MA (United States)
+ Show Author Affiliations

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.

Research Organization:
Boston Univ., Boston, MA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
Boston University Center for Computational Science
Grant/Contract Number:
SC0008810
OSTI ID:
1247477
Journal Information:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 42 Vol. 119; ISSN 1520-6106
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (19)

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Thermodynamics and Statistical Mechanics of Macromolecular Systems book May 2014
Water Freezing and Ice Melting journal November 2015
Pathways through Equilibrated States with Coexisting Phases for Gas Hydrate Formation journal December 2015
A Methane−Water Model for Coarse-Grained Simulations of Solutions and Clathrate Hydrates journal June 2010
Replica Exchange Statistical Temperature Molecular Dynamics Algorithm journal February 2012
Exploring the Solid–Liquid Phase Change of an Adapted Dzugutov Model Using Generalized Replica Exchange Method journal February 2012
Water Modeled As an Intermediate Element between Carbon and Silicon † journal April 2009
The evaporation/condensation transition of liquid droplets journal March 2004
The Principle of Corresponding States journal July 1945
Generalized Replica Exchange Method journal June 2010
Communication: Iteration-free, weighted histogram analysis method in terms of intensive variables journal August 2011
Molecular dynamics simulations at constant pressure and/or temperature journal February 1980
Effect of size polydispersity on liquid-glass crossover, liquid-crystal transition, and gas-liquid transition of Lennard-Jones fluids
  • Terada, Yayoi; Keyes, Thomas; Kim, Jaegil
  • 4TH INTERNATIONAL SYMPOSIUM ON SLOW DYNAMICS IN COMPLEX SYSTEMS: Keep Going Tohoku, AIP Conference Proceedings https://doi.org/10.1063/1.4794678
conference January 2013
Order parameter free enhanced sampling of the vapor-liquid transition using the generalized replica exchange method journal March 2013
Limit of Metastability for Liquid and Vapor Phases of Water journal April 2014
Entropic Description of Gas Hydrate Ice-Liquid Equilibrium via Enhanced Sampling of Coexisting Phases journal April 2015
Statistical-Temperature Monte Carlo and Molecular Dynamics Algorithms journal August 2006
Beyond the Van Der Waals loop: What can be learned from simulating Lennard-Jones fluids inside the region of phase coexistence journal December 2012

Cited By (2)

Current MD forcefields fail to capture key features of protein structure and fluctuations: A case study of cyclophilin A and T4 lysozyme preprint January 2020
Studying vapor-liquid transition using a generalized ensemble journal October 2019

Similar Records

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
97 MATHEMATICS AND COMPUTING
algorithm design
computer simulation
liquid-vapor
phase transitions