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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
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| 2015-11-01 | |
| Source Publication | ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING
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| Volume | 10Issue:6Pages:823-832 |
| Abstract | Molecular 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. |
| Subtype | Article |
| Keyword | Ch4-co2 Mixed Hydrate Dissociation Molecular Dynamics Simulations Clathrate |
| WOS Headings | Science & Technology ; Technology |
| DOI | 10.1002/apj.1919 |
| WOS Subject Extended | Engineering |
| WOS Keyword | METHANE HYDRATE ; CARBON-DIOXIDE ; POTENTIAL FUNCTIONS ; CH4 HYDRATE ; CO2 HYDRATE ; SIMULATIONS ; WATER ; REPLACEMENT ; SYSTEM ; GROWTH |
| Indexed By | SCI |
| Language | 英语 |
| WOS Subject | Engineering, Chemical |
| WOS ID | WOS:000368134600003 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.giec.ac.cn/handle/344007/10949 |
| Collection | 中国科学院广州能源研究所 |
| Affiliation | 1.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 Affilication | GuangZhou 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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