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Molecular Simulation of the Potential of Methane Reoccupation during the Replacement of Methane Hydrate by CO2
Geng, Chun-Yu1,2; Wen, Hao1; Zhou, Han3; Wen, H
2009-05-07
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume113Issue:18Pages:5463-5469
AbstractMolecular dynamics simulations and stabilization energy calculations are performed in this work in order to understand the stability of CH4 hydrate, CO2 hydrate, and CH4-CO2 mixed hydrate. The model systems of fully occupied type SI CH4 hydrate, CO2 hydrate, and CH4-CO2 mixed hydrate are prepared in a simulation box of 2 x 2 x 2 unit cell with periodic boundary conditions. The MD simulation results reveal that the CH4-CO2 mixed hydrate is the most stable one in above three hydrates. The stabilization energy calculations of small and large cavities occupied by CH4 and CO2 show that the CO2 molecule is less Suitable for the small cavity because of its larger size compared with the CH4 molecule but is more Suitable for the large cavity. The results in this work can also explain the possibility of CH4 molecule in reoccupying the small cavity during the replacement of CH4 hydrate by CO2, from the hydrate stability point of view.
KeywordCarbon-dioxide Clathrate-hydrate Dynamics Simulation Phase-equilibria Energy Resource Deep Ocean Exploitation Stability Density Storage
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1021/jp811474m
Indexed BySCI
Language英语
WOS KeywordCARBON-DIOXIDE ; CLATHRATE-HYDRATE ; DYNAMICS SIMULATION ; PHASE-EQUILIBRIA ; ENERGY RESOURCE ; DEEP OCEAN ; EXPLOITATION ; STABILITY ; DENSITY ; STORAGE
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000265631000025
Citation statistics
Cited Times:83[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6671
Collection多相复杂系统国家重点实验室
Corresponding AuthorWen, H
Affiliation1.Chinese Acad Sci, State Key Lab Multi Phase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
3.SINOPEC, Res Inst Petr Proc, Beijing 100083, Peoples R China
Recommended Citation
GB/T 7714
Geng, Chun-Yu,Wen, Hao,Zhou, Han,et al. Molecular Simulation of the Potential of Methane Reoccupation during the Replacement of Methane Hydrate by CO2[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2009,113(18):5463-5469.
APA Geng, Chun-Yu,Wen, Hao,Zhou, Han,&Wen, H.(2009).Molecular Simulation of the Potential of Methane Reoccupation during the Replacement of Methane Hydrate by CO2.JOURNAL OF PHYSICAL CHEMISTRY A,113(18),5463-5469.
MLA Geng, Chun-Yu,et al."Molecular Simulation of the Potential of Methane Reoccupation during the Replacement of Methane Hydrate by CO2".JOURNAL OF PHYSICAL CHEMISTRY A 113.18(2009):5463-5469.
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