Abstract: In this paper, equilibrium molecular dynamics simulation and the Green–Kubo method for the systems of from fully occupied to vacant occupied sI methane hydrate have been performed to estimate the Influence of guest molecules number on methane hydrate thermal performance. Results indicate that the thermal conduction of methane hydrate is determined by framework of cage which constitutes the hydrate lattices. In addition, as the cage occupancy ratio become greater after more guest molecules enclosed the cage, the density increases and the impact of guest molecules scattering becomes more significant. This process results that the poor thermal conduction from methane hydrate improves.

Key words: methane hydrate, thermal conductivity, molecular dynamics simulation

摘要： 本文通过采用EMD方法Green-Kubo理论计算263.15 K 晶穴占有率0-100% sI甲烷水合物导热系数，研究客体分子数对甲烷水合物导热性能的影响。模拟结果显示，甲烷水合物的低导热性能由主体分子构建的笼型结构决定。而在相同温压条件下，随着客体分子甲烷进入晶胞数目增多，晶穴占有率增大后，密度增大，同时客体分子对声子的散射也增强，二者均导致导热性能增强。

关键词: 甲烷水合物, 热导率, 分子动力学