Might a 2,2-Dimethylbutane Molecule Serve as a Site to Promote Gas Hydrate Nucleation?

doi:10.1021/acs.jpcc.9b04518

CORC > 地质与地球物理研究所 > 中国科学院地质与地球物理研究所 > 中国科学院油气资源研究重点实验室

	Might a 2,2-Dimethylbutane Molecule Serve as a Site to Promote Gas Hydrate Nucleation?
	Zhang, Zhengcai 1,2; Kusalik, Peter G.3; Guo, Guang-Jun 2,4,5
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2019-08-22
卷号	123 期号:33 页码:20579-20586
ISSN号	1932-7447
DOI	10.1021/acs.jpcc.9b04518
英文摘要	Crystallization is relevant to many disciplines, and the control of crystallization of molecules is of importance to a great range of technological applications. It has been well established that a variety of surfaces can serve as possible nucleation sites for heterogeneous crystallization. However, it is still unknown what features of such system may be crucial and whether just a single molecule might serve as a nucleation site for crystallization. Therefore, to probe this question, we have investigated the nucleation of a prototypical multicomponent crystal, clathrate hydrates. As multicomponent crystalline compounds, clathrate hydrates have drawn considerable attention because of their scientific and industrial importance. Clathrate hydrates can occur in several possible structures, where the size of guest molecules and their ability to fit into water cages is a crucial factor. Despite the fact that in most applications, for example in oil-gas pipelines, clathrate hydrates form from gas mixtures that feature a variety of sizes of guest molecules, the possible roles of these species in hydrate formation has remained essentially unexplored. Herein, we investigate the impact of the presence of 2,2-dimethylbutane (DMB) on the nucleation of methane hydrate. Our simulation results provide clear evidence that DMB can serve as a nucleation site and can promote the formation of methane hydrates. The low mobility of the DMB molecule, and the longer residence time and hydrate-like structure of water molecules in its hydration shell appear as important contributors to its behavior. These results demonstrate that the presence of a somewhat larger hydrocarbon in low concentration can significantly impact hydrate nucleation and hence have immediate impact in, for example, flow assurance in oil-gas pipelines. More generally, the results presented herein indicate that single molecules in an otherwise homogeneous solution can promote crystal nucleation by stabilizing early stage structural fluctuations in the liquid.
资助项目	IGGCAS[SZJJ201901] ; National Natural Science Foundation of China[41602038] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDB10020301] ; Natural Sciences and Engineering Research Council of Canada[RGPIN-2016-03845] ; Wenner-Gren Foundation Fellowship
WOS关键词	METHANE HYDRATE ; DYNAMICS SIMULATIONS ; HOMOGENEOUS NUCLEATION ; HYDROGEN STORAGE ; AQUEOUS METHANE ; ICE NUCLEATION ; INSIGHTS ; GROWTH ; ENERGY ; MODEL
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000482545700055
资助机构	IGGCAS ; IGGCAS ; IGGCAS ; IGGCAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; Wenner-Gren Foundation Fellowship ; Wenner-Gren Foundation Fellowship ; Wenner-Gren Foundation Fellowship ; Wenner-Gren Foundation Fellowship ; IGGCAS ; IGGCAS ; IGGCAS ; IGGCAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; Wenner-Gren Foundation Fellowship ; Wenner-Gren Foundation Fellowship ; Wenner-Gren Foundation Fellowship ; Wenner-Gren Foundation Fellowship ; IGGCAS ; IGGCAS ; IGGCAS ; IGGCAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; Wenner-Gren Foundation Fellowship ; Wenner-Gren Foundation Fellowship ; Wenner-Gren Foundation Fellowship ; Wenner-Gren Foundation Fellowship ; IGGCAS ; IGGCAS ; IGGCAS ; IGGCAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; Wenner-Gren Foundation Fellowship ; Wenner-Gren Foundation Fellowship ; Wenner-Gren Foundation Fellowship ; Wenner-Gren Foundation Fellowship
内容类型	期刊论文
源URL	[http://ir.iggcas.ac.cn/handle/132A11/93576]
专题	地质与地球物理研究所_中国科学院油气资源研究重点实验室地质与地球物理研究所_中国科学院地球与行星物理重点实验室
通讯作者	Guo, Guang-Jun
作者单位	1.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Petr Resource Res, Beijing 100029, Peoples R China 2.Chinese Acad Sci, Inst Earth Sci, Beijing 100029, Peoples R China 3.Univ Calgary, Dept Chem, 2500 Univ Dr NW, Calgary, AB T2N 1N4, Canada 4.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China 5.Univ Chinese Acad Sci, Coll Earth & Planetary Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Zhengcai,Kusalik, Peter G.,Guo, Guang-Jun. Might a 2,2-Dimethylbutane Molecule Serve as a Site to Promote Gas Hydrate Nucleation?[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2019,123(33):20579-20586.
APA	Zhang, Zhengcai,Kusalik, Peter G.,&Guo, Guang-Jun.(2019).Might a 2,2-Dimethylbutane Molecule Serve as a Site to Promote Gas Hydrate Nucleation?.JOURNAL OF PHYSICAL CHEMISTRY C,123(33),20579-20586.
MLA	Zhang, Zhengcai,et al."Might a 2,2-Dimethylbutane Molecule Serve as a Site to Promote Gas Hydrate Nucleation?".JOURNAL OF PHYSICAL CHEMISTRY C 123.33(2019):20579-20586.