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Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions

文献类型：期刊论文

作者Hei, Yanxiao4,5; Liu, Zilong3,4,5; Shi, Di4,5; Wang, Xin4; Sun, Xiaoliang2; Leng, Wenxiu3,4; Li, Xue1
刊名COMPUTATIONAL AND THEORETICAL CHEMISTRY
出版日期2024-06-01
卷号1236页码:9
关键词Methane hydrate Temperature Pressure Decomposition
ISSN号2210-271X
DOI10.1016/j.comptc.2024.114585
通讯作者Liu, Zilong(zlliu89@gmail.com)
英文摘要Understanding the thermodynamic effect on methane hydrate decomposition is beneficial for designing controllable methane recovery processes under conditions of continental margins and oceanic sediments. In this work, we systematically examined the effects of varying temperatures and pressures on the natural gas hydrate decomposition in the presence of 20 mol% methanol through the molecular dynamics approach. Taking advantages of key parameters of angular order parameter (AOP), radial distribution function (RDF), mean square displacement (MSD), and potential energy, we mainly aimed to explore the impact of temperature and pressure on the decomposition of methane hydrate. It can be founded that high temperature is a positive factor for the methane hydrate decomposition, and as the temperature increases from 272.15 K to 277.15 K, the promotion effect becomes more obvious, resulting in a reduction of decomposition time by 3.93 ns. On the contrary, pressure has a negative effect on the methane hydrate decomposition, and as the pressure increases from 1 bar to 200 bar, the inhibitory effect becomes smaller. Additionally, the potential energy as a function of time can be used to evaluate the decomposition rates under different thermodynamic conditions. The obtained results underscore the significant dependence of methane hydrate decomposition rates on temperature and pressure, providing essential guidelines for optimizing gas hydrate decomposition processes.
WOS关键词INTERMOLECULAR POTENTIAL FUNCTIONS ; GAS HYDRATE ; THERMAL-STIMULATION ; DISSOCIATION ; DEPRESSURIZATION ; EQUILIBRIUM ; INSIGHTS
资助项目Key Laboratory of Gas Hydrate, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences[E229kf16] ; Science Foundation of China University of Petroleum, Beijing[2462020BJRC007] ; Science Foundation of China University of Petroleum, Beijing[2462022YXZZ007] ; State Key Laboratory of Petroleum Resources and Prospecting, China University of Petroleum[PRP/DX-2216]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:001226581800001
出版者ELSEVIER
资助机构Key Laboratory of Gas Hydrate, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences ; Science Foundation of China University of Petroleum, Beijing ; State Key Laboratory of Petroleum Resources and Prospecting, China University of Petroleum
源URL[http://ir.giec.ac.cn/handle/344007/41721]  
专题中国科学院广州能源研究所
通讯作者Liu, Zilong
作者单位1.Univ Manchester, Natl Graphene Inst, Dept Phys & Astron, Manchester M13 9PL, England
2.Beijing Petr Machinery Co Ltd, CNPC Engn Technol R&D Co Ltd, Beijing 102206, Peoples R China
3.China Univ Petr, State Key Lab Petr Resources & Prospecting, Beijing 102249, Peoples R China
4.China Univ Petr, Coll Sci, Basic Res Ctr Energy Interdisciplinary, Beijing Key Lab Opt Detect Technol Oil & Gas, Beijing 102249, Peoples R China
5.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou 510640, Peoples R China
推荐引用方式
GB/T 7714		 Hei, Yanxiao,Liu, Zilong,Shi, Di,et al. Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2024,1236:9.
APA Hei, Yanxiao.,Liu, Zilong.,Shi, Di.,Wang, Xin.,Sun, Xiaoliang.,...&Li, Xue.(2024).Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1236,9.
MLA Hei, Yanxiao,et al."Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1236(2024):9.

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来源：广州能源研究所

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