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Effects of ensembles on methane hydrate nucleation kinetics
Zhang, Zhengcai1; Liu, Chan-Juan2; Walsh, Matthew R.3; Guo, Guang-Jun1
2016-06-21
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume18Issue:23Pages:15602-15608
AbstractBy performing molecular dynamics simulations to form a hydrate with a methane nano-bubble in liquid water at 250 K and 50 MPa, we report how different ensembles, such as the NPT, NVT, and NVE ensembles, affect the nucleation kinetics of the methane hydrate. The nucleation trajectories are monitored using the face-saturated incomplete cage analysis (FSICA) and the mutually coordinated guest (MCG) order parameter (OP). The nucleation rate and the critical nucleus are obtained using the mean first-passage time (MFPT) method based on the FS cages and the MCG-1 OPs, respectively. The fitting results of MFPT show that hydrate nucleation and growth are coupled together, consistent with the cage adsorption hypothesis which emphasizes that the cage adsorption of methane is a mechanism for both hydrate nucleation and growth. For the three different ensembles, the hydrate nucleation rate is quantitatively ordered as follows: NPT > NVT > NVE, while the sequence of hydrate crystallinity is exactly reversed. However, the largest size of the critical nucleus appears in the NVT ensemble, rather than in the NVE ensemble. These results are helpful for choosing a suitable ensemble when to study hydrate formation via computer simulations, and emphasize the importance of the order degree of the critical nucleus.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1039/c6cp02171a
WOS Subject ExtendedChemistry ; Physics
WOS KeywordMOLECULAR-DYNAMICS SIMULATIONS ; HOMOGENEOUS CRYSTAL NUCLEATION ; GAS HYDRATE ; AQUEOUS METHANE ; LIQUID WATER ; GROWTH ; MECHANISMS ; SIZE ; CRYSTALLIZATION ; SOLUBILITY
Indexed BySCI
Language英语
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000378243000017
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.giec.ac.cn/handle/344007/11774
Collection中国科学院广州能源研究所
Affiliation1.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China
2.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China
3.Chevron Energy Technol Co, Flow Assurance, 1400 Smith St, Houston, TX 77002 USA
Recommended Citation
GB/T 7714
Zhang, Zhengcai,Liu, Chan-Juan,Walsh, Matthew R.,et al. Effects of ensembles on methane hydrate nucleation kinetics[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(23):15602-15608.
APA Zhang, Zhengcai,Liu, Chan-Juan,Walsh, Matthew R.,&Guo, Guang-Jun.(2016).Effects of ensembles on methane hydrate nucleation kinetics.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(23),15602-15608.
MLA Zhang, Zhengcai,et al."Effects of ensembles on methane hydrate nucleation kinetics".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.23(2016):15602-15608.
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