Effect of H2O Molecules on the CO2 Replacement in CH4 Hydrate Behavior by Molecular Simulation

doi:10.1021/acs.energyfuels.1c00363

	Effect of H2O Molecules on the CO2 Replacement in CH4 Hydrate Behavior by Molecular Simulation
	Yan, Ke-Feng 1,2,3,4; Chen, Hao 1,2,3,4; Chen, Zhao-Yang 1,2,3,4; Li, Xiao-Sen 1,2,3,4; Xu, Chun-Gang 1,2,3,4; Zhang, Yu 1,2,3,4; Xia, Zhi-Ming 1,2,3,4; Yu, Yi-Song 1,2,3,4
刊名	ENERGY & FUELS
	2021-05-06
卷号	35 期号:9 页码:8126-8140
ISSN号	0887-0624
DOI	10.1021/acs.energyfuels.1c00363
通讯作者	Li, Xiao-Sen(lixs@ms.giec.ac.cn)
英文摘要	CH4-CO2 replacement technology has broad application prospects in reducing CO2 emission and developing natural gas hydrate (NGH) resources. It is of great significance to study the mechanism of CH4-CO2 replacement. In this paper, the effect of H2O on CH4-CO2 displacement behavior is studied by molecular dynamics (MD) simulation and quantum mechanics calculation. The interactions between the host and guest in cages of CH4 hydrate are calculated using the symmetry-adapted perturbation theory method. The contribution of physical components of binding energy can be determined. The result indicates that the electrostatic interaction of H2O-H2O and H2O-gas is a key factor of the CH4-CO2 replacement mechanism. Additionally, the microconfigurations and microstructure properties are analyzed by MD simulation in the systems containing a gas layer (CO2 or CH4) and a CH4 hydrate layer. The results showed that the movement and the arrangement of H2O molecules influence the hydrate structure due to the interaction of H2O-gas during the replacement process. The molecular simulation suggests that the change of electrostatic interaction with H2O molecules could improve the CH4-CO2 replacement efficiency, which can be favorable for the investigation of CH4 replacement technology in NGH with CO2 injection.
资助项目	Key Program of National Natural Science Foundation of China[51736009] ; Special Project for Marine Economy Development of Guangdong Province[GDME-2020D044] ; Special Project for Marine Economy Development of Guangdong Province[GDME-2018D002] ; Science and Technology Apparatus Development Program of the Chinese Academy of Sciences[YZ201619] ; Frontier Sciences Key Research Program of the Chinese Academy of Sciences[QYZDJ-SSW-JSC033] ; National Natural Science Foundation of China[52076208] ; National Natural Science Foundation of China[22008237] ; Guangdong Special Support Program[2019BT02L278] ; Supercomputer Center of the Computer Network Information Center, Chinese Academy of Sciences
WOS关键词	CARBON-DIOXIDE SEQUESTRATION ; GUEST-HOST INTERACTIONS ; METHANE HYDRATE ; GAS HYDRATE ; DYNAMICS SIMULATION ; CRYSTAL-GROWTH ; INSIGHTS ; MODEL ; MICROMECHANISM ; EQUILIBRIA
WOS研究方向	Energy & Fuels ; Engineering
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000648878900081
资助机构	Key Program of National Natural Science Foundation of China ; Special Project for Marine Economy Development of Guangdong Province ; Science and Technology Apparatus Development Program of the Chinese Academy of Sciences ; Frontier Sciences Key Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; Guangdong Special Support Program ; Supercomputer Center of the Computer Network Information Center, Chinese Academy of Sciences
内容类型	期刊论文
源URL	[http://ir.giec.ac.cn/handle/344007/33286]
专题	中国科学院广州能源研究所
通讯作者	Li, Xiao-Sen
作者单位	1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou 510640, Peoples R China 3.Chinese Acad Sci, Guangzhou Ctr Gas Hydrate Res, Guangzhou 510640, Peoples R China 4.Guangdong Prov Key Lab New & Renewable Energy Res, Guangzhou 510640, Peoples R China
推荐引用方式 GB/T 7714	Yan, Ke-Feng,Chen, Hao,Chen, Zhao-Yang,et al. Effect of H2O Molecules on the CO2 Replacement in CH4 Hydrate Behavior by Molecular Simulation[J]. ENERGY & FUELS,2021,35(9):8126-8140.
APA	Yan, Ke-Feng.,Chen, Hao.,Chen, Zhao-Yang.,Li, Xiao-Sen.,Xu, Chun-Gang.,...&Yu, Yi-Song.(2021).Effect of H2O Molecules on the CO2 Replacement in CH4 Hydrate Behavior by Molecular Simulation.ENERGY & FUELS,35(9),8126-8140.
MLA	Yan, Ke-Feng,et al."Effect of H2O Molecules on the CO2 Replacement in CH4 Hydrate Behavior by Molecular Simulation".ENERGY & FUELS 35.9(2021):8126-8140.