摘要
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。
Equilibrium molecular dynamics simulation is employed to investigate the thermal properties of sI hydrate structures in a wide range of temperature under high pressure in this paper.The results indicate that the water molecules in the investigated hydrate structures present almost the same crystalline distribution,but their thermal conductivities are different.In all the investigated hydrate structures,it is found that the vip-free hydrate owns the highest thermal conductivity of the studied systems,while the defect hydrate has the lowest thermal properties.The high pressure can improve the thermal properties of methane and water molecules.The high temperature can strengthen the thermal properties of methane molecules,but it can weaken the thermal properties of water molecules.And the lattice defect of water molecules in hydrate can cause the considerable scattering of phonons.
出处
《工程热物理学报》
EI
CAS
CSCD
北大核心
2015年第4期714-719,共6页
Journal of Engineering Thermophysics
基金
中央高校基本科研业务费(No.0903005203237)
关键词
水合物
热导率
功率图谱
分子动力学
hydrate
thermal conductivity
power spectrum
molecular dynamics
