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Molecular dynamics study of CH4-CO2 mixed hydrate dissociation
Yi, Lizhi1,2; Liang, Deqing1,2; Liang, Shuai1,2; Zhou, Xuebing1,2
2015-11-01
Source PublicationASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING
Volume10Issue:6Pages:823-832
AbstractMolecular dynamics simulations are performed to study the dissociation process of CH4-CO2 mixed hydrate with different gas composition at P = 5 MPa and T = 275 K, 280 K, and 285 K. Our simulation results show that the concentration of CO2 in 51262 cages greatly influences the structural stability of CH4-CO2 mixed hydrate, and the CH4-CO2 mixed hydrate with theta co2 = 75% is more stable compared to theta co2 = 50%, 25% L, 25% S counterparts. The dissociation rate of CH4-CO2 mixed hydrate strongly depends on the temperature used, with higher dissociation rates at higher temperatures. Moreover, we find that the dissociation of CH4-CO2 mixed hydrate is not strictly layer by layer. The released CH4 and CO2 molecules can reoccupy the incomplete cages near the interface, emphasizing the stochastic nature of the dissociation processes. Structural defects consisted of CH4 and CO2 molecules co-occupied in a cage are also observed. (C) 2015 Curtin University of Technology and John Wiley & Sons, Ltd.
SubtypeArticle
KeywordCh4-co2 Mixed Hydrate Dissociation Molecular Dynamics Simulations Clathrate
WOS HeadingsScience & Technology ; Technology
DOI10.1002/apj.1919
WOS Subject ExtendedEngineering
WOS KeywordMETHANE HYDRATE ; CARBON-DIOXIDE ; POTENTIAL FUNCTIONS ; CH4 HYDRATE ; CO2 HYDRATE ; SIMULATIONS ; WATER ; REPLACEMENT ; SYSTEM ; GROWTH
Indexed BySCI
Language英语
WOS SubjectEngineering, Chemical
WOS IDWOS:000368134600003
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Document Type期刊论文
Identifierhttp://ir.giec.ac.cn/handle/344007/10949
Collection中国科学院广州能源研究所
Affiliation1.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China
2.Chinese Acad Sci, Guangzhou Ctr Gas Hydrate Res, Guangzhou 510640, Guangdong, Peoples R China
First Author AffilicationGuangZhou Institute of Energy Conversion,Chinese Academy of Sciences
Recommended Citation
GB/T 7714
Yi, Lizhi,Liang, Deqing,Liang, Shuai,et al. Molecular dynamics study of CH4-CO2 mixed hydrate dissociation[J]. ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING,2015,10(6):823-832.
APA Yi, Lizhi,Liang, Deqing,Liang, Shuai,&Zhou, Xuebing.(2015).Molecular dynamics study of CH4-CO2 mixed hydrate dissociation.ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING,10(6),823-832.
MLA Yi, Lizhi,et al."Molecular dynamics study of CH4-CO2 mixed hydrate dissociation".ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING 10.6(2015):823-832.
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