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本文采用平衡态分子动力学方法研究了多种Ⅰ型甲烷水合物结构在高压下的导热性能。结果显示各水合物结构中水分子的排布构型差别不大,但各水合物结构的热导率存在一定差异。其中空穴水合物结构具有较好的导热性能,而含水分子晶格缺陷水合物结构的热导率较低。高压可以促进水合物中的声子传热,高温也能促进甲烷分子平动相关声子的传热,但将削弱水分子运动相关声子的传热。此外水合物结构中的水分子晶格缺陷会导致传热过程中声子大量散射。
In this paper, the thermal conductivity of various type Ⅰ methane hydrate structures under high pressure was studied by equilibrium state molecular dynamics method. The results show that the distribution of water molecules in each hydrate structure is not very different, but the thermal conductivity of each hydrate structure is different. Among them, the hole hydrate structure has better thermal conductivity, while the water molecule lattice defect hydrate structure has lower thermal conductivity. High pressure can promote the phonon heat transfer in the hydrate. High temperature can also promote the heat transfer of phonons with translational motion of methane molecules, but it will weaken the heat transfer of phonons related to the movement of water molecules. In addition, lattice defects of water molecules in the hydrate structure lead to a large amount of phonon scattering during heat transfer.