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Molecular Insights into Guest and Composition Dependence of Mixed Hydrate Nucleation

文献类型：期刊论文

作者Zhang, Zhengcai2; Guo, Guang-Jun3,4; Wu, Nengyou2; Kusalik, Peter G.1
刊名JOURNAL OF PHYSICAL CHEMISTRY C
出版日期2020-11-12
卷号124期号:45页码:25078-25086
ISSN号1932-7447
DOI10.1021/acs.jpcc.0c07375
英文摘要Multicomponent crystals, for which natural gas hydrates are important examples, have drawn considerable attention because of their scientific and industrial importance. By performing large-scale molecular dynamics simulations on hydrate nucleation of several common natural gases (CH4, C2H6, C3H8, and H2S) and their mixtures, we aim to elucidate the roles of gas molecules and their compositions on mixed hydrate nucleation. We find that at a fixed temperature and solution composition, the induction time (tau) sequence for pure guest hydrate nucleation is tau(C2H6) < tau(C3H8) < tau(CH4) < tau(H2S). A relatively small number of guest molecules with a shorter induction time for pure guest hydrate nucleation can promote the formation of initial nuclei of a mixed hydrate. Detailed cage analysis shows that small guests such as CH4 can induce the formation of more standard cages for mixture systems with either C2H6 or C3H8 systems, thereby reducing the formation of nonstandard cages and impacting the nucleation kinetics. Enrichment of CH4 in the nucleated cluster of C2H6/CH4 and C3H8/CH4 mixed hydrates was also observed. Four cage type subsets, i.e., 5(12)6(a), 4(1)5(10)6(b), 4(2)5(8)6(c), and 4(3)5(6)6(d) (with a ranging from 0, 2, 3, 4; b from 2 to 6; c from 0 to 6; and d from 0 to 6) are identified as dominating the complete-cage populations for the hydrates formed in this study. Moreover, four-membered water rings appear to play an increasingly larger role in nucleated clusters as the size of guest molecules becomes larger.
WOS关键词METHANE HYDRATE ; DYNAMICS SIMULATIONS ; HOMOGENEOUS NUCLEATION ; AQUEOUS METHANE ; CRYSTAL-GROWTH ; GAS ; KINETICS ; MODEL ; TRANSITIONS ; SODIUM
资助项目Chinese Academy of Sciences[ZDBS-LY-DQC003] ; IGGCAS[IGGCAS-201903] ; IGGCAS[SZJJ201901] ; National Natural Science Foundation of China[41602038] ; Natural Sciences and Engineering Research Council of Canada[RGPIN-2016-03845]
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:000598992900053
资助机构Chinese Academy of Sciences ; Chinese Academy of Sciences ; IGGCAS ; IGGCAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; IGGCAS ; IGGCAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; IGGCAS ; IGGCAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; IGGCAS ; IGGCAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada
源URL[http://ir.iggcas.ac.cn/handle/132A11/99921]  
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
通讯作者Kusalik, Peter G.
作者单位1.Univ Calgary, Dept Chem, Calgary, AB T2N 1N4, Canada
2.Pilot Natl Lab Marine Sci & Technol, Lab Marine Mineral Resources, Qingdao 266071, Peoples R China
3.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Petr Resource Res, Beijing 100029, Peoples R China
4.Univ Chinese Acad Sci, Coll Earth & Planetary Sci, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714		 Zhang, Zhengcai,Guo, Guang-Jun,Wu, Nengyou,et al. Molecular Insights into Guest and Composition Dependence of Mixed Hydrate Nucleation[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2020,124(45):25078-25086.
APA Zhang, Zhengcai,Guo, Guang-Jun,Wu, Nengyou,&Kusalik, Peter G..(2020).Molecular Insights into Guest and Composition Dependence of Mixed Hydrate Nucleation.JOURNAL OF PHYSICAL CHEMISTRY C,124(45),25078-25086.
MLA Zhang, Zhengcai,et al."Molecular Insights into Guest and Composition Dependence of Mixed Hydrate Nucleation".JOURNAL OF PHYSICAL CHEMISTRY C 124.45(2020):25078-25086.

入库方式： OAI收割

来源：地质与地球物理研究所

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