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Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates
Qiu, Nianxiang; Bai, Xiaojing; Sun, Ningru; Yu, Xiaohui; Yang, Longbin; Li, Yanjun; Yang, Minghui; Huang, Qing; Du, Shiyu
2018
发表期刊JOURNAL OF PHYSICAL CHEMISTRY B
卷号122期号:42页码:9724-9737
摘要The cage occupancy plays a crucial role in the thermodynamic stability of clathrate hydrates and is an important quantity for understanding the CO2-CH(4 )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 theta/theta s and the abundance ratio of CO(2 )to CH4 vary with the temperature and pressure, which provide the prerequisite information for the prediction of CH(4 )recovery yield at different conditions in the CO2-CH4 gas exchange process. The phase equilibria of clathrate hydrates 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.
关键词Molecular-dynamics Simulations Equation-of-state Clathrate Hydrate Hydrogen Storage Cage Occupancy Gas-mixtures Clapeyron Equation Neon-hydrate Co2 Capture Dissociation
学科领域Science & Technology - Other Topics ; Materials Science
语种英语
文献类型期刊论文
条目标识符http://ir.nimte.ac.cn/handle/174433/17108
专题2018专题
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GB/T 7714
Qiu, Nianxiang,Bai, Xiaojing,Sun, Ningru,et al. Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2018,122(42):9724-9737.
APA Qiu, Nianxiang.,Bai, Xiaojing.,Sun, Ningru.,Yu, Xiaohui.,Yang, Longbin.,...&Du, Shiyu.(2018).Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates.JOURNAL OF PHYSICAL CHEMISTRY B,122(42),9724-9737.
MLA Qiu, Nianxiang,et al."Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates".JOURNAL OF PHYSICAL CHEMISTRY B 122.42(2018):9724-9737.
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