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中文摘要：
采用经典的NVT系综分子动力学方法模拟研究在不同温度下晶穴占有率对甲烷水合物晶体结构稳定性的影响。模拟显示高晶穴占有率和低温均有利于甲烷水合物晶体结构的稳定。在NVT系综模拟条件下,当晶穴占有率θ=100%甲烷水合物晶体可以在较高的温度下稳定存在 当θ〉37.5%,在适宜的温度下可以稳定存在 较低的温度可使空甲烷水合物笼形结构稳定。
英文摘要：
In this paper, in order to investigate the effect of cavity occupancy on crystal at different temperatures, the crystal stability of methane hydrate of structure is researched by using NVT molecular dynamics simulations. The results illustrate that both high cavity occupancy and low temperature are propitious to the stability of the hydrate crystal structure. The hydrate do not dissociated even at higher temperatures when the occupancy factor equals to 100 %. Methane hydrate may be stable in the suitable temperature range if the occupancy factor is more than 37.5 %. Very low temperature can make empty cage of methane hydrate stable.
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