| Citation: |
Zheng-cai Zhang, Neng-you Wu, Chang-ling Liu, Xi-luo Hao, Yong-chao Zhang, Kai Gao, Bo Peng, Chao Zheng, Wei Tang, Guang-jun Guo, 2022. Molecular simulation studies on natural gas hydrates nucleation and growth: A review, China Geology, 5, 330-344. doi: 10.31035/cg2022017
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Molecular simulation studies on natural gas hydrates nucleation and growth: A review
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Abstract
How natural gas hydrates nucleate and grow is a crucial scientific question. The research on it will help solve practical problems encountered in hydrate accumulation, development, and utilization of hydrate related technology. Due to its limitations on both spatial and temporal dimensions, experiment cannot fully explain this issue on a micro-scale. With the development of computer technology, molecular simulation has been widely used in the study of hydrate formation because it can observe the nucleation and growth process of hydrates at the molecular level. This review will assess the recent progresses in molecular dynamics simulation of hydrate nucleation and growth, as well as the enlightening significance of these developments in hydrate applications. At the same time, combined with the problems encountered in recent hydrate trial mining and applications, some potential directions for molecular simulation in the research of hydrate nucleation and growth are proposed, and the future of molecular simulation research on hydrate nucleation and growth is prospected.
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Zheng-cai Zhang, Neng-you Wu, Chang-ling Liu, Xi-luo Hao, Yong-chao Zhang, Kai Gao, Bo Peng, Chao Zheng, Wei Tang, Guang-jun Guo, 2022. Molecular simulation studies on natural gas hydrates nucleation and growth: A review, China Geology, 5, 330-344. doi: 10.31035/cg2022017
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Figure 1.
Cages and three common crystal structures of NGHs. Structures were generated with VESTA-3 (Momma K and Izumi F, 2011).
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Figure 2.
The number of publications from the past 15 years on molecular simulation studies of gas hydrate formation. Data is from the Web of Sciences with keywords of “gas hydrate formation” and “molecular simulation”.
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Figure 3.
Schematic model of LCH proposed by Sloan and co-workers (after Sloan ED and Fleyfel F, 1991; Christiansen RL and Sloan ED, 1994).
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Figure 4.
Schematic model showing the local structuring hypothesis (LSH). Six snapshots along nucleation are depicted. Carbon dioxide molecules are in cyan. White lines mean hydrogen bonds between water molecules. Modified with permission from Radhakrishnan R and Trout BL (2002).
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Figure 5.
The cage adsorption hypothesis (CAH). When the guest concentration reaches the critical value (for methane, corresponding to the average separation between them being 0.88 nm), the first spontaneous formed cage will adsorb the neighboring guests (a), then water molecules will rearrange to form more cages and more guests will diffuse toward the cage cluster (b). This process will go on and when the size of cage cluster is large enough, hydrate grows inevitably (c). The potential mean force (PMF) between 512 cage and methane molecule (d).
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Figure 6.
Snapshots, potential energy, and order parameter showing the first spontaneous formation trajectory of methane hydrate from microsecond molecular simulations at 250 K and 50 MPa. Methane is represented as blue spheres, and hydrogen bonds between water molecules in red lines. The figure reproduced with permission from Walsh MR et al. (2009).
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Figure 7.
Schematic for the two-step mechanism as proposed by Molinero’s group. The figure is reproduced with permission from Jacobson LC et al. (2010b).
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Figure 8.
Snapshots from one of the nucleation trajectories of methane hydrate, where direct nucleation of crystalline hydrate was observed. The figure was reproduced with permission from Zhang ZC et al. (2015).
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Figure 9.
(a) Critical self-diffusivity for gas hydrate nucleation and (b) schematic for thermodynamic of hydrate nucleation. Figures reprinted with permission from Zhang ZC et al. (2018a).
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Figure 10.
Possible structural interconversion between principal gas hydrate structures sI, sII, and sH. Reprinted with permission from Liang S and Kusalik PG (2015b).
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Figure 11.
Growth rates of (a) ethylene oxide hydrate and (b) THF hydrate. Reprinted with permission from Yagasaki T et al. (2016b).
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Figure 12.
Schematic of the energy landscape for hydrate nucleation. The system’s potential energy dictates the depth of the point in the funnel, and the funnel’s width at a point is the system’s entropy in (c). Reprinted with permission from Liang S et al. (2019).
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Figure 13.
Schematic of methane hydrate nucleation. Reprinted with permission from Guo GJ and Zhang ZC (2021).