Monte Carlo simulations of the separation of a binary gas mixture (CH4 + CO2) using hydrates

Nikolaos I. Papadimitriou, Ioannis N. Tsimpanogiannis, Ioannis Economou, Athanassios K. Stubos

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The current study employs Grand Canonical Monte Carlo simulations in order to calculate the process efficiency of separating CH4 + CO2 gas mixtures by utilizing structure sI clathrate hydrates. The temperature and pressure conditions examined in the current study resemble those used in industry. The simulation results are compared with experimental measurements and very good agreement is found. In addition, hydrate cage occupancies are compared with experimental measurements and calculations using a commercial simulator. Excellent agreement is found only for the case of large cages, while for the case of small cages significant disagreement is observed.

Original languageEnglish
Pages (from-to)28026-28038
Number of pages13
JournalPhysical Chemistry Chemical Physics
Issue number44
Publication statusPublished - 1 Jan 2018


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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