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Molecular dynamics simulation and analysis of thermal conductivity of methane hydrate
YANG Dewei1, LIU Yuwen2,XIU Yu3, XU Hongguo2,YUAN Kunpeng1,XU Zhe1
(1.College of Pipeline and Civil Engineering in China University of Petroleum,Qingdao 266580, China;2.Binnan Oil Production Plant of Shengli Oilfield Branch, SINOPEC, Binzhou 256600, China;3.Project Construction Management Center of City Construction Bureau of Huangdao District in Qingdao, Shandong Province, Qingdao 266555, China)
Abstract:
The heat conduction of methane hydrate was simulated using equilibrium molecular dynamics, and the thermal coupling between methane molecules and water lattices was studied by combining with the analysis of phonon density of states (VDOS). The influence of Van der Waals interaction strength on the temperature dependence of thermal conductivity was also investigated. The results show that the thermal conductivity increases proportionally with the enhancement of the Van der Waals interaction strength. With the increase of the interaction strength, the vibration peak of methane molecules shifts to a higher frequency region because of the stronger vibration coupling and the better matching of VDOS between methane molecules and water lattices, and then the thermal conductivity of methane hydrate is enhanced. The temperature dependence at high temperature may be attributed to inelastic scattering of the phonon caused by the appearance of phonons with the immediate relaxation time, while at low temperature it may be attributed to the confinement of the optic phonon modes and low frequency phonons. The calculated temperature dependence trend agrees well with the experimental results.
Key words:  methane hydrate  molecular dynamics  phonon  thermal conductivity