NIMTE OpenIR  > 2018专题
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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
Volume122Issue:42Pages:9724-9737
AbstractThe 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.
KeywordMolecular-dynamics Simulations Equation-of-state Clathrate Hydrate Hydrogen Storage Cage Occupancy Gas-mixtures Clapeyron Equation Neon-hydrate Co2 Capture Dissociation
Subject AreaScience & Technology - Other Topics ; Materials Science
Language英语
Document Type期刊论文
Identifierhttp://ir.nimte.ac.cn/handle/174433/17108
Collection2018专题
Recommended Citation
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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