Non-equilibrium molecular dynamics calculation of heat conduction in liquid and through liquid-gas
interface
期刊名称： Molecular Physics
作者： Ikeshoji, Tamio, Hafskjold, Bj?rn
年份： 1994年
期号： 第2期
关键词： Theoretical or Mathematical/ heat conduction; liquid theory; molecular dynamics method; thermal conductivity; thermal conductivity of liquids/
nonequilibrium molecular dynamics calculation; heat conduction; liquid; liquid-
gas interface; algorithm; temperature gradient; periodic boundary conditions;
hot region; cold region; energy flux; stacked layer structure; 128-particle
制诏
Lennard-Jones system; macroscopic theory; thermal conductivity; 1024-particle system; intermolecular energy transfer; kinetic energy transport/ A4725Q
Convection and heat transfer A4410 Heat conduction (models,
肃遂拜蒙母>台北总统府
仍然近义词phenomenological description) A4450 Thermal properties of matter
(phenomenology) A4430 Heat transfer in inhomogeneous media and through
interfaces A6660 Thermal conduction in nonmetallic liquids A6120J Computer
simulation of static and dynamic liquid behaviour
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摘要：This paper prents a new algorithm for non-equilibrium molecular dynamics, where a temperature gradient is established in a system with periodic boundary conditions. At each time step in the simulation, a fixed amount of energy
微信英文简称is supplied to a hot region by scaling the velocity of each particle in it, subject to conrvation of total momentum. An equal amount of energy is likewi withdrawn from a cold region at each time step. Between the hot and cold regions is a region
匿名聊天through which an energy flux is established. Two configurations of hot and cold regions are propod. Using a stacked layer structure, the instantaneous local energy flux for a 128-particle Lennard-Jones system in liquid was found to be in good agreement with the macroscopic theory of heat conduction at stationary state, except in and near the hot and
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