Thermal conductivity and thermal mechanism of octadecane from molecular dynamics simulations

摘要

The physical model of the octadecane in the paraffin is established by Material Studio software in this paper, thermal conductivity and micro-thermal mechanism of octadecane are simulated by program LAMMPS. Results show that: the thermal conductivity of octadecane is about 0.5W / m• K ,which has an increasing trend with enhancement of temperature; simultaneously it mainly relies on the molecular or atomic thermal vibration to transmit heat. When the octadecane has phase transition, reducing of thermal conductivity is due to the increasing of heat transfer resistance of solid-liquid contact interface.