计算机模拟水合物的三相平衡。III.甲烷和二氧化碳水合物中分散相互作用的影响

J. Algaba, S. Blazquez, J. M. Míguez, M. M. Conde, F. J. Blas
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引用次数: 0

摘要

在这项工作中,研究了分散相互作用的范围对确定 CO$_2$ 和 CH$_4$ 水合物三相共存线的影响。特别是通过分子动力学模拟确定了固体水合物、水和液态 CO$_2$/ 气体 CH$_4$ 共存时的温度 ($T_3$)。使用直接共存模拟技术确定了两种水合物的 $T_3$。按照这种方法,将处于平衡状态的三相放在同一个模拟箱中,固定压力,并在不同温度 $T$ 下进行模拟。如果水合物熔化,则 $T>T_3$。相反,如果水合物增长,则 $T本文章由计算机程序翻译,如有差异,请以英文原文为准。
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Three-phase equilibria of hydrates from computer simulation. III. Effect of dispersive interactions in the methane and carbon dioxide hydrates
In this work, the effect of the range of the dispersive interactions in the determination of the three-phase coexistence line of the CO$_2$ and CH$_4$ hydrates has been studied. In particular, the temperature ($T_3$) at which solid hydrate, water, and liquid CO$_2$/gas CH$_4$ coexist has been determined through molecular dynamics simulations using different cut-off values (from 0.9 to 1.6 nm) for the dispersive interactions. The $T_3$ of both hydrates has been determined using the direct coexistence simulation technique. Following this method, the three phases in equilibrium are put together in the same simulation box, the pressure is fixed, and simulations are performed at different temperatures $T$. If the hydrate melts, then $T>T_3$. Contrary, if the hydrate grows, then $T
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