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《Chinese Journal of Chemical Engineering》 2019年09期
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Hybrid versus global thermostatting in molecular-dynamics simulation of methane-hydrate crystallisation

Niall J.English  Mohammad Reza Ghaani  
【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.

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