Exploring Guest-Host Interactions in Gas Hydrates: Insights from Quantum Mechanics

doi:10.1021/acs.energyfuels.1c02948

GIEC OpenIR

	Exploring Guest-Host Interactions in Gas Hydrates: Insights from Quantum Mechanics
	Chen, Hao 1,2,3,4; Yan, Ke-Feng1,2,3,4 ; Chen, Zhao-Yang 1,2,3,4; Li, Xiao-Sen1,2,3,4 ; Zhang, Yu1,2,3,4 ; Xu, Chun-Gang 1,2,3,4
	2021-11-18
发表期刊	ENERGY & FUELS
ISSN	0887-0624
卷号	35 期号:22 页码:18604-18614
通讯作者	Yan, Ke-Feng(yankf@ms.giec.ac.cn) ; Li, Xiao-Sen(lixs@ms.giec.ac.cn)
摘要	Gas hydrates are comprised of guest molecules and host cages. The stability of a gas hydrate is determined by the host-guest interactions. In this work, the relationship between the characteristics of the guest molecules and the gas hydrate stability were systematically investigated using quantum mechanics (QM) calculations. The physical components (Delta E-exch, Delta E-ind, Delta E-elst, and Delta E-dis) of the host-guest interaction energy (Delta Ehost-guest) of 21 types of gas hydrate clusters were investigated by symmetry-adapted perturbation theory (SAPT). Correlation analyses revealed that Delta E-exch, Delta E-ind, Delta E-elst, and Delta E-dis had good linear relationships with Delta Ehost-guest. In addition, the molecules (CO2, H2S) with a high value for the electrostatic interaction (Delta E-elst) have a distinct characteristic in the host-guest interactions. The molecular electrostatic potential (ESP), van der Waals (vdW) volume, and vdW surface areas were calculated to explore those distinct characteristics. The results show that the molecules with higher maximum (V-s,V-max) points of the ESP values have a higher stabilization in the host-guest interactions. It was concluded that the vdW volumes or vdW surface areas and the V-s,V-max values of the guest molecules are the key factors for the stability of gas hydrates.
DOI	10.1021/acs.energyfuels.1c02948
关键词[WOS]	CARBON-DIOXIDE ; WAVE-FUNCTION ; CH4 HYDRATE ; BASIS-SETS ; METHANE ; MOLECULES ; MICROMECHANISM ; DIFFRACTION ; STABILITY ; CAPTURE
收录类别	SCI
语种	英语
资助项目	Key Program of the National Natural Science Foundation of China[51736009] ; Science and Technology Program of Guangzhou[202102080159] ; Science and Technology Program of Guangzhou[202102020898] ; Special Project for Marine Economy Development of Guangdong Province[GDME-2020D044] ; 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研究方向	Energy & Fuels ; Engineering
项目资助者	Key Program of the National Natural Science Foundation of China ; Science and Technology Program of Guangzhou ; 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
WOS类目	Energy & Fuels ; Engineering, Chemical
WOS记录号	WOS:000730352300044
出版者	AMER CHEMICAL SOC
引用统计	被引频次：5[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.giec.ac.cn/handle/344007/35590
专题	中国科学院广州能源研究所
通讯作者	Yan, Ke-Feng; Li, Xiao-Sen
作者单位	1.Chinese Acad Sci, Guangzhou Inst Energy Convers, Guangzhou 510640, Peoples R China 2.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou 510640, Peoples R China 3.Guangdong Prov Key Lab New & Renewable Energy Res, Guangzhou 510640, Peoples R China 4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
第一作者单位	中国科学院广州能源研究所
推荐引用方式 GB/T 7714	Chen, Hao,Yan, Ke-Feng,Chen, Zhao-Yang,et al. Exploring Guest-Host Interactions in Gas Hydrates: Insights from Quantum Mechanics[J]. ENERGY & FUELS,2021,35(22):18604-18614.
APA	Chen, Hao,Yan, Ke-Feng,Chen, Zhao-Yang,Li, Xiao-Sen,Zhang, Yu,&Xu, Chun-Gang.(2021).Exploring Guest-Host Interactions in Gas Hydrates: Insights from Quantum Mechanics.ENERGY & FUELS,35(22),18604-18614.
MLA	Chen, Hao,et al."Exploring Guest-Host Interactions in Gas Hydrates: Insights from Quantum Mechanics".ENERGY & FUELS 35.22(2021):18604-18614.