Molecular insights into CO2 hydrate formation in the presence of hydrophilic and hydrophobic solid surfaces

doi:10.1016/j.energy.2021.121260

GIEC OpenIR

	Molecular insights into CO2 hydrate formation in the presence of hydrophilic and hydrophobic solid surfaces
	He, Zhongjin 1,2; Mi, Fengyi 1; Ning, Fulong 1
	2021-11-01
发表期刊	ENERGY
ISSN	0360-5442
卷号	234 页码:9
通讯作者	Ning, Fulong(nflzx@cug.edu.cn)
摘要	Microsecond molecular simulations have been performed on CO2 hydrate formation in the slit-nanopores of graphite and hydroxylated-silica surfaces. The simulation results show that different hydrophilic/hydrophobic properties of graphite and silica surfaces exert substantially different effects on CO2 hydrate formation. It is found that hydrate nucleation requires high aqueous CO2 concentration, and the solid surface affects hydrate nucleation mainly by changing the aqueous CO2 concentration in the systems. The hydrophobic graphite surfaces could adsorb CO2 molecules so strongly that the surfaces are almost covered by CO2 molecules, thus, the aqueous CO2 concentration is lowered. On the contrary, a partially cylindrical CO2 nanobubble is adsorbed at the hydrophilic silica surface and results in a high aqueous CO2 concentration. In the slit-nanopores of graphite and silica surfaces, hydrate nucleation starts from the bulk region and then grows towards the surfaces. CO2 hydrate solids interact with the silica surfaces mainly via semi-cages, which are constituted by the strong hydrogen bonds formed between silanols and interfacial water. At the end of the simulation, the hydrophobic graphite surfaces are still covered by the strongly adsorbed CO2 molecules, preventing the formation of ordered interfacial water on the surfaces, which is previously reported to play a critical role in promoting hydrate formation. These molecular insights into the effects of solid surfaces on CO2 hydrate formation are beneficial to CO2 hydrate-based technologies, such as geological CO2 sequestration. (C) 2021 Elsevier Ltd. All rights reserved.
关键词	Carbon dioxide hydrate Molecular dynamics simulation Hydrate formation Solid surface Hydrophobicity/hydrophilicity
DOI	10.1016/j.energy.2021.121260
关键词[WOS]	METHANE HYDRATE ; GAS HYDRATE ; CARBON-DIOXIDE ; DYNAMICS SIMULATIONS ; CH4 HYDRATE ; NUCLEATION ; DISSOCIATION ; GROWTH ; PHASE ; WATER
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[41976203] ; National Natural Science Foundation of China[21506178] ; National Key Research and Development Program of China[2018YFE0126400] ; Department of Natural Resources of Guangdong Province Project[GDNRC [2020] -047] ; Fundamental Research Funds for the Central Universities, China University of Geosciences (Wuhan)[CUGGC09] ; Key Laboratory of Gas Hydrate, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences[Y907kg1001]
WOS研究方向	Thermodynamics ; Energy & Fuels
项目资助者	National Natural Science Foundation of China ; National Key Research and Development Program of China ; Department of Natural Resources of Guangdong Province Project ; Fundamental Research Funds for the Central Universities, China University of Geosciences (Wuhan) ; Key Laboratory of Gas Hydrate, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences
WOS类目	Thermodynamics ; Energy & Fuels
WOS记录号	WOS:000692117200009
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：46[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/344007/33846
专题	中国科学院广州能源研究所
通讯作者	Ning, Fulong
作者单位	1.China Univ Geosci, Fac Engn, Natl Ctr Int Res Deep Earth Drilling & Resource D, Wuhan 430074, Hubei, Peoples R China 2.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou 510640, Guangdong, 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	He, Zhongjin,Mi, Fengyi,Ning, Fulong. Molecular insights into CO2 hydrate formation in the presence of hydrophilic and hydrophobic solid surfaces[J]. ENERGY,2021,234:9.
APA	He, Zhongjin,Mi, Fengyi,&Ning, Fulong.(2021).Molecular insights into CO2 hydrate formation in the presence of hydrophilic and hydrophobic solid surfaces.ENERGY,234,9.
MLA	He, Zhongjin,et al."Molecular insights into CO2 hydrate formation in the presence of hydrophilic and hydrophobic solid surfaces".ENERGY 234(2021):9.