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- W2895518320 endingPage "9737" @default.
- W2895518320 startingPage "9724" @default.
- W2895518320 abstract "The cage occupancy plays a crucial role in the thermodynamic stability of clathrate hydrates and is an important quantity for understanding the CO2–CH4 replacement phenomenon. In this work, the occupancy isotherms of pure CH4, pure CO2, and their mixture in sI and sII hydrates are studied by GCMC + MD simulations. The adsorption of CH4 and CO2 + CH4 in the sI and sII hydrates can be categorized as the one-site Langmuir type. The calculated occupancy ratio θL/θS and the abundance ratio of CO2 to CH4 vary with the temperature and pressure, which provide the prerequisite information for the prediction of CH4 recovery yield at different conditions in the CO2–CH4 gas exchange process. The phase equilibria of clathrate hydrates of pure gases and mixtures are explored and the corresponding heat of dissociation and hydration numbers are determined. The current investigation provides new perspectives to understand the mechanism behind the gas adsorption behavior of clathrate hydrates." @default.
- W2895518320 created "2018-10-12" @default.
- W2895518320 creator A5017859377 @default.
- W2895518320 creator A5027164593 @default.
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- W2895518320 creator A5065190183 @default.
- W2895518320 creator A5082840688 @default.
- W2895518320 creator A5083368750 @default.
- W2895518320 date "2018-10-02" @default.
- W2895518320 modified "2023-10-17" @default.
- W2895518320 title "Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates" @default.
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