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Insight on the stability of polycrystalline natural gas hydrates by molecular dynamics simulations

文献类型：期刊论文

作者Zhang, Zhengcai2; Kusalik, Peter G.3; Guo, Guang-Jun4,5,6; Ning, Fulong1,2; Wu, Nengyou2,7
刊名FUEL
出版日期2021-04-01
卷号289页码:9
关键词Polycrystalline Natural gas hydrates Molecular simulation Stability
ISSN号0016-2361
DOI10.1016/j.fuel.2020.119946
英文摘要Gas hydrates have drawn considerable attention in the globe because of their importance in environment and energy field. Although the hydrates in nature and synthesized in the laboratory are polycrystalline materials, the structures of their grain boundaries, their stability, and the influence of the grain boundary structures on hydrate dissociation remain unclear. In this study, we conducted massive simulations of CH4 and CO2 hydrates to investigate these issues. We find the grain boundaries of polycrystalline natural gas hydrates exhibit complex cage structures featuring nonstandard cages and may contain small gas bubbles. The boundaries can be periodically connected by repeated cage motifs of defect cages containing 4 and 8-membered rings. Examining the thermal stability of these grain boundary structures, our results show that for polycrystalline CH4 hydrates, the dissociation process at the grain boundaries can be hindered, where annealing of the grain boundary structure can further enhance this effect. Consequently, polycrystalline CH4 hydrates are found to dissociate only when the temperature is somewhat above the bulk melting temperature, but not the case for polycrystalline CO2 hydrates. This indicates that the grain boundary structures and guest types both affect the thermal stability of polycrystalline hydrates at the grain boundaries. Moreover, we also investigated the dissociation process of polycrystalline hydrates, we find that CO2 molecules can greatly accelerate the dissociation of hydrates because CO2 molecules can induce the formation of gas bubbles and prefer to be in gas bubbles, and that the dissociation process initiates with the decomposition of 51262 cages.
WOS关键词METHANE HYDRATE ; CARBON-DIOXIDE ; BUBBLE FORMATION ; NUCLEATION ; DISSOCIATION ; DECOMPOSITION ; GROWTH ; REPLACEMENT ; KINETICS ; MODEL
资助项目Chinese Academy of Sciences[ZDBS-LY-DQC003] ; Natural Sciences and Engineering Research Council of Canada[RGPIN-2016-03845] ; IGGCAS[IGGCAS-201903] ; IGGCAS[SZJJ201901]
WOS研究方向Energy & Fuels ; Engineering
语种英语
WOS记录号WOS:000612077400006
出版者ELSEVIER SCI LTD
资助机构Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; IGGCAS ; IGGCAS ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; IGGCAS ; IGGCAS ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; IGGCAS ; IGGCAS ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Sciences and Engineering Research Council of Canada ; Natural Sciences and Engineering Research Council of Canada ; IGGCAS ; IGGCAS
源URL[http://ir.iggcas.ac.cn/handle/132A11/100140]  
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Wu, Nengyou
作者单位1.China Univ Geosci, Fac Engn, Wuhan 430074, Peoples R China
2.Pilot Natl Lab Marine Sci & Technol, Lab Marine Mineral Resources, Qingdao 266071, 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 Petr Resource Res, Beijing 100029, Peoples R China
5.Chinese Acad Sci, Innovat Acad Earth Sci, Beijing 100029, Peoples R China
6.Univ Chinese Acad Sci, Coll Earth & Planetary Sci, Beijing 100049, Peoples R China
7.Minist Nat Resources, Qingdao Inst Marine Geol, Key Lab Gas Hydrate, Qingdao 266071, Peoples R China
推荐引用方式
GB/T 7714		 Zhang, Zhengcai,Kusalik, Peter G.,Guo, Guang-Jun,et al. Insight on the stability of polycrystalline natural gas hydrates by molecular dynamics simulations[J]. FUEL,2021,289:9.
APA Zhang, Zhengcai,Kusalik, Peter G.,Guo, Guang-Jun,Ning, Fulong,&Wu, Nengyou.(2021).Insight on the stability of polycrystalline natural gas hydrates by molecular dynamics simulations.FUEL,289,9.
MLA Zhang, Zhengcai,et al."Insight on the stability of polycrystalline natural gas hydrates by molecular dynamics simulations".FUEL 289(2021):9.

入库方式： OAI收割

来源：地质与地球物理研究所

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