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Issue 44, 2018
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Monte Carlo simulations of the separation of a binary gas mixture (CH4 + CO2) using hydrates

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Abstract

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.

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

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Publication details

The article was received on 30 Mar 2018, accepted on 16 Oct 2018 and first published on 16 Oct 2018


Article type: Paper
DOI: 10.1039/C8CP02050G
Citation: Phys. Chem. Chem. Phys., 2018,20, 28026-28038
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    Monte Carlo simulations of the separation of a binary gas mixture (CH4 + CO2) using hydrates

    N. I. Papadimitriou, I. N. Tsimpanogiannis, I. G. Economou and A. K. Stubos, Phys. Chem. Chem. Phys., 2018, 20, 28026
    DOI: 10.1039/C8CP02050G

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