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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
发表期刊PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷号18期号:23页码:15602-15608
摘要By 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.
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1039/c6cp02171a
研究领域[WOS]Chemistry ; Physics
关键词[WOS]MOLECULAR-DYNAMICS SIMULATIONS ; HOMOGENEOUS CRYSTAL NUCLEATION ; GAS HYDRATE ; AQUEOUS METHANE ; LIQUID WATER ; GROWTH ; MECHANISMS ; SIZE ; CRYSTALLIZATION ; SOLUBILITY
收录类别SCI
语种英语
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000378243000017
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被引频次:11[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.giec.ac.cn/handle/344007/11774
专题中国科学院广州能源研究所
作者单位1.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
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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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