Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates

CORC > 宁波材料技术与工程研究所 > 中国科学院宁波材料技术与工程研究所 > 2018专题

	Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates
	Li, Yanjun; Qiu, Nianxiang; Bai, Xiaojing; Sun, Ningru; Yu, Xiaohui; Yang, Longbin; Yang, Minghui; Huang, Qing; Du, Shiyu
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2018
卷号	122 期号:42 页码:9724-9737
关键词	Molecular-dynamics Simulations Equation-of-state Clathrate Hydrate Hydrogen Storage Cage Occupancy Gas-mixtures Clapeyron Equation Neon-hydrate Co2 Capture Dissociation
英文摘要	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.
学科主题	Science & Technology - Other Topics ; Materials Science
语种	英语
公开日期	2018-12-04
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/17109]
专题	2018专题
推荐引用方式 GB/T 7714	Li, Yanjun,Qiu, Nianxiang,Bai, Xiaojing,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	Li, Yanjun.,Qiu, Nianxiang.,Bai, Xiaojing.,Sun, Ningru.,Yu, Xiaohui.,...&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	Li, Yanjun,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.