Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 20, Issue 44, Pages 28026-28038Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp02050g
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Funding
- Qatar National Research Fund (a member of The Qatar Foundation) [NPRP 6-1547-2-632]
- project Development of Materials and Devices for Industrial, Health, Environmental and Cultural Applications - Operational Program Competitiveness, Entrepreneurship and Innovation (NSRF 2014-2020) [MIS 5002567]
- European Union (European Regional Development Fund)
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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.
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