Hybrid versus global thermostatting in molecular-dynamics simulation of methane-hydrate crystallisation

doi:10.1016/j.cjche.2019.02.034

摘要/Abstract

摘要： Molecular-dynamics (MD) simulations have been performed for the growth of a spherical methane-hydrate nano-crystallite, surrounded by a supersaturated water-methane liquid phase, using both a hybrid and globalsystem thermostatting approach. It was found that hybrid thermostatting led to more sluggish growth and the establishment of a radial temperature profile about the spherical hydrate crystallite, in which the growing crystal phase is at a higher temperature than the surrounding liquid phase in the interfacial region, owing to latent-heat dissipation. In addition, Onsager's-hypothesis fluctuation-dissipation analysis of fluctuations in the number of crystal-state water molecules at the interface shows slower growth.

关键词: Molecular dynamics, Clathrate hydrates, Crystallisation, Thermostatting, Radial temperature profile, Fluctuation-dissipation

Abstract: Molecular-dynamics (MD) simulations have been performed for the growth of a spherical methane-hydrate nano-crystallite, surrounded by a supersaturated water-methane liquid phase, using both a hybrid and globalsystem thermostatting approach. It was found that hybrid thermostatting led to more sluggish growth and the establishment of a radial temperature profile about the spherical hydrate crystallite, in which the growing crystal phase is at a higher temperature than the surrounding liquid phase in the interfacial region, owing to latent-heat dissipation. In addition, Onsager's-hypothesis fluctuation-dissipation analysis of fluctuations in the number of crystal-state water molecules at the interface shows slower growth.

Key words: Molecular dynamics, Clathrate hydrates, Crystallisation, Thermostatting, Radial temperature profile, Fluctuation-dissipation

Niall J English, Mohammad Reza Ghaani. Hybrid versus global thermostatting in molecular-dynamics simulation of methane-hydrate crystallisation[J]. 中国化学工程学报, 2019, 27(9): 2180-2188.

Niall J English, Mohammad Reza Ghaani. Hybrid versus global thermostatting in molecular-dynamics simulation of methane-hydrate crystallisation[J]. Chinese Journal of Chemical Engineering, 2019, 27(9): 2180-2188.

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