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Molecular Insight into the Growth of Hydrogen and Methane Binary Hydrates

文献类型：期刊论文

作者Zhang, Zhengcai1,2,3; Kusalik, Peter G.2; Guo, Guang-Jun1,3,4
刊名JOURNAL OF PHYSICAL CHEMISTRY C
出版日期2018-04-12
卷号122期号:14页码:7771-7778
ISSN号1932-7447
DOI10.1021/acs.jpcc.8b00842
文献子类Article
英文摘要H-2 is considered as the ideal fuel; however, the storage and transportation of H-2 limit its usage. Clathrate hydrates are candidate materials for H-2 storage and transportation. Because of the extreme conditions necessary to stabilize the pure H-2 hydrate, additives are proposed to stabilize a mixed H-2 hydrate. Compared to the widely studied H-2 + tetrahydrofuran binary hydrates, H-2 + CH4 binary hydrates contain a higher energy density. In this study, we study the growth of H-2 + CH4 binary hydrates for two sets of temperature and pressure conditions by using molecular dynamics simulations with atomic models. Our results show that CH4 acts as a thermodynamic promoter for H-2 + CH4 hydrate formation, while H-2 acts as a kinetic promoter for H-2 + CH4 hydrate growth at some of our working conditions. We find that there is a maximum growth rate of H-2 + CH4 binary hydrates at 250 K when the pressure is 50 MPa, and at fixed temperature, the growth rate of H-2 + CH4 binary hydrates shows a positive correlation with pressure. We also find that adding H-2 in the gas phase, decreasing temperature (not smaller than 240 K), or increasing pressure can dramatically reduce the percentage of empty cages in the grown hydrate. Moreover, with increasing temperature, the occupancy of 5(12) and 5(12)6(4) cages by H-2 decreases, and inversely, the occupancy of cages by CH4 increases when the temperature is above 240 K. With increasing pressure, there is an increase in the percentage of 5(12) cages occupied by H-2, where the ratio of H-2 and CH4 occupied cages in the grown hydrate can be 3:1 at 250 K and 80 MPa. However, the occupancy of 5(12)6(4) cages by H-2 and CH4 remains relatively constant with increasing pressure. In addition, at our working conditions, 5(12)6(4) cages can be double-occupied by H-2, and several 5(12)6(4) cages can be occupied by H-2 and CH4 or triple H-2. Our simulations show that the solubility and diffusivity of guest molecules, especially CH4, in solution dominate the growth process.
WOS关键词HETEROGENEOUS CRYSTAL-GROWTH ; OF-THE-ART ; CLATHRATE HYDRATE ; DYNAMICS SIMULATIONS ; STORAGE MATERIALS ; THERMODYNAMIC STABILITY ; RAMAN-SPECTROSCOPY ; EQUILIBRIUM ; WATER ; CAGE
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science
语种英语
WOS记录号WOS:000430255900024
出版者AMER CHEMICAL SOC
资助机构National Natural Science Foundation of China(41602038 ; National Natural Science Foundation of China(41602038 ; National Natural Science Foundation of China(41602038 ; National Natural Science Foundation of China(41602038 ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; China Scholarship Council (CSC) ; China Scholarship Council (CSC) ; China Scholarship Council (CSC) ; China Scholarship Council (CSC) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; 41372059) ; 41372059) ; 41372059) ; 41372059) ; National Natural Science Foundation of China(41602038 ; National Natural Science Foundation of China(41602038 ; National Natural Science Foundation of China(41602038 ; National Natural Science Foundation of China(41602038 ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; China Scholarship Council (CSC) ; China Scholarship Council (CSC) ; China Scholarship Council (CSC) ; China Scholarship Council (CSC) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; 41372059) ; 41372059) ; 41372059) ; 41372059) ; National Natural Science Foundation of China(41602038 ; National Natural Science Foundation of China(41602038 ; National Natural Science Foundation of China(41602038 ; National Natural Science Foundation of China(41602038 ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; China Scholarship Council (CSC) ; China Scholarship Council (CSC) ; China Scholarship Council (CSC) ; China Scholarship Council (CSC) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; 41372059) ; 41372059) ; 41372059) ; 41372059) ; National Natural Science Foundation of China(41602038 ; National Natural Science Foundation of China(41602038 ; National Natural Science Foundation of China(41602038 ; National Natural Science Foundation of China(41602038 ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; China Scholarship Council (CSC) ; China Scholarship Council (CSC) ; China Scholarship Council (CSC) ; China Scholarship Council (CSC) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; Natural Sciences and Engineering Research Council of Canada(RGPIN-2016-03845) ; 41372059) ; 41372059) ; 41372059) ; 41372059)
源URL[http://ir.iggcas.ac.cn/handle/132A11/88360]  
专题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 Earth & Planetary Phys, Beijing 100029, Peoples R China
2.Univ Calgary, Dept Chem, 2500 Univ Dr NW, Calgary, AB T2N 1N4, Canada
3.Chinese Acad Sci, Inst Earth Sci, 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,Kusalik, Peter G.,Guo, Guang-Jun. Molecular Insight into the Growth of Hydrogen and Methane Binary Hydrates[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2018,122(14):7771-7778.
APA Zhang, Zhengcai,Kusalik, Peter G.,&Guo, Guang-Jun.(2018).Molecular Insight into the Growth of Hydrogen and Methane Binary Hydrates.JOURNAL OF PHYSICAL CHEMISTRY C,122(14),7771-7778.
MLA Zhang, Zhengcai,et al."Molecular Insight into the Growth of Hydrogen and Methane Binary Hydrates".JOURNAL OF PHYSICAL CHEMISTRY C 122.14(2018):7771-7778.

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来源：地质与地球物理研究所

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