Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations

Angel D. Cortés Morales, Ioannis Economou, Cornelis J. Peters, J. Ilja Siepmann

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

The Gibbs ensemble Monte Carlo (GEMC) method is a versatile approach for the prediction of fluid phase equilibria from particle-based simulations. For a one-component system, a GEMC simulation utilises two separate simulation boxes for the vapour and the liquid phases and a significant fraction of the computational effort is expended on special trial moves that transfer (swap) particles and exchange volume between the two boxes. The user needs to specify the frequency of swap and volume moves and the overall volume that controls the phase ratio. In this study, the efficiency of GEMC simulation protocols that yield three different frequencies of accepted swap and volume moves and three different phase ratios is assessed for the computation of the saturated vapour pressure and liquid density of n-octane and water at three reduced temperatures. Differences in the simulation efficiency of up to an order of magnitude are observed, and recommendations are made for suitable GEMC simulation protocols.

Original languageEnglish
Pages (from-to)1135-1142
Number of pages8
JournalMolecular Simulation
Volume39
Issue number14-15
DOIs
Publication statusPublished - 1 Dec 2013
Externally publishedYes

Fingerprint

Swap
Ensemble
Monte Carlo Simulation
Liquid
Density of liquids
Phase Equilibria
Ensemble Methods
Simulation
Control Volume
simulation
Vapor pressure
Phase equilibria
Monte Carlo method
boxes
Recommendations
Monte Carlo methods
Vapors
Water
Fluid
Fluids

Keywords

  • Gibbs ensemble
  • Monte Carlo simulation
  • vapour-liquid equilibria
  • water; n-octane

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Chemical Engineering(all)
  • Modelling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations. / Cortés Morales, Angel D.; Economou, Ioannis; Peters, Cornelis J.; Siepmann, J. Ilja.

In: Molecular Simulation, Vol. 39, No. 14-15, 01.12.2013, p. 1135-1142.

Research output: Contribution to journalArticle

Cortés Morales, Angel D. ; Economou, Ioannis ; Peters, Cornelis J. ; Siepmann, J. Ilja. / Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations. In: Molecular Simulation. 2013 ; Vol. 39, No. 14-15. pp. 1135-1142.
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