Gibbs ensemble Monte Carlo simulations of multicomponent natural gas mixtures

M. Ramdin, S. H. Jamali, T. M. Becker, T. J.H. Vlugt

Research output: Contribution to journalArticleScientificpeer-review

6 Citations (Scopus)
105 Downloads (Pure)

Abstract

Vapour–liquid equilibrium (VLE) and volumetric data of multicomponent mixtures are extremely important for natural gas production and processing, but it is time consuming and challenging to experimentally obtain these properties. An alternative tool is provided by means of molecular simulation. Here, Monte Carlo (MC) simulations in the Gibbs ensemble are used to compute the VLE of multicomponent natural gas mixtures. Two multicomponent systems, one containing a mixture of six components ((Formula presented.), (Formula presented.), (Formula presented.), (Formula presented.)S, (Formula presented.)(Formula presented.) and (Formula presented.)(Formula presented.)), and the other containing a mixture of nine components ((Formula presented.), (Formula presented.), (Formula presented.), (Formula presented.)S, (Formula presented.)(Formula presented.), (Formula presented.)(Formula presented.), (Formula presented.)(Formula presented.), (Formula presented.)(Formula presented.) and (Formula presented.)(Formula presented.)) are simulated. The computed VLE from the MC simulations is in good agreement with available experimental data and the GERG-2008 equation of state modelling. The results show that molecular simulation can be used to predict properties of multicomponent systems relevant for the natural gas industry. Guidelines are provided to setup Gibbs ensemble simulations for multicomponent systems, which is a challenging task due to the increased number of degrees of freedom.

Original languageEnglish
Pages (from-to)377-383
JournalMolecular Simulation
Volume44
Issue number5
DOIs
Publication statusPublished - 2018

Keywords

  • Gibbs ensemble
  • molecular simulation
  • multicomponent VLE
  • natural gas

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