Vol.28 No.12 刘育松等：纳米尺度孔隙内气体导热系数的分子动力学摸拟 。1185。 [4]Femndez G A.Vmbec J.Hasse H.A molecular simulation gon from mokcular dynamics simulations.J Chem Phys. study of shear and bulk viscosity and thermal conductivity of 2004,120(8):3765 simple real fhids.Flud Phase Equilib 2004 221:157 [8 Allen M P.Tildesey D J.Computer simulation of liquids. [5]Takashi T.Kenjm K.Molecular dynamics study for the ther Oxford:Clarendon Press 1987 mal conductivity of diatomic liqid.Superlattices Microstruct. [9 Zeng S Q.Hunt AJ.Greif R.Mean free path and apparent 200435:217 themal conductivity of a gas in a porous medium.ASME J [6]Volz S.Chen G.Mokcular dynamics simulation of themal Heat Transfer.1995.117:758 conductivity of silicon nanow ires.Appl Phys Lett,1999,75: 10]Zeng S Q Hunt A J,Greif R.Geometric structure and ther 2651 mal conductivity of porous medium silica aerogd.ASME J [7]Tretiakow K V.Scandolo S.Thermal conductivity of solid ar Heat Transfer.1995,117:1055 Molecular dynamics simulation of thermal conductivity of a gas in nanoscale pores LIU Yusong,ZHANG Xinxin,YU Fan Mechanical Engineering School University of Science and Technology Beijing.Beijing 100083 China ABSTRACT Using Lennard-Jones pair potential the thermal conductivity of nitrogen in a cubic pore of 20 nm in length was calculated by equilibrium molecular dynamics (M D)simulation at 300K and 0.IM Pa. The distributions of velocity component and speed of molecules calculated by the simulation and the Maxwell distribution equation fit very well.The mean free path of the molecules was strictly confined by the wall size of the nanoscale pore.The thermal conductivity of nitrogen in the nanoscale pore was deter- mined by the GreemKubo method and separately compared with the experimental and theo retic data in the literatures.The simulation result is close to the experimental one and only about one third of the value in the free space under the same conductions. KEY WORDS nitrogen;thermal conductivity;nanoscale;pore;molecular dynamics simulation[ 4] Ferná ndez G A , Vrabec J, Hasse H .A molecular simulation study of shear and bulk viscosity and thermal conductivity of simple real fluids.Fluid Phase Equilib, 2004 , 221:157 [ 5] Takashi T , Kenjiro K .Molecular dynamics study f or the ther￾mal conductivity of diat omic liquid.Superlattices Microstruct , 2004 , 35:217 [ 6] Volz S , Chen G .Molecular dynamics simulation of thermal conductivit y of silicon nanow ires.Appl Phys Lett , 1999 , 75: 2651 [ 7] Tretiakov K V , S candolo S.Thermal conductivity of solid ar￾gon from molecular dynamics simulations.J Chem Phys, 2004 , 120(8):3765 [ 8] Allen M P, Tildesley D J .Computer simulation of liquids. Oxford:Clarendon Press, 1987 [ 9] Zeng S Q , Hunt A J, Greif R.Mean free path and apparent thermal conductivity of a gas in a porous medium .ASME J Heat Transfer, 1995 , 117:758 [ 10] Zeng S Q, Hunt A J, Greif R.Geometric structure and ther￾mal conductivit y of porous medium silica aerogel.ASME J Heat Transfer, 1995 , 117:1055 Molecular dynamics simulation of thermal conductivity of a gas in nanoscale pores LIU Y usong , ZHANG X inxin , Y U Fan Mechanical Engineering School, University of Science and Technology Beijing , Beijing 100083 , China ABSTRACT Using Lennard-Jones pair potential, the thermal conductivity of nitrogen in a cubic po re of 20 nm in leng th w as calculated by equilibrium molecular dynamics (M D)simulatio n at 300K and 0.1M Pa. The distributions of velocity component and speed of molecules calculated by the simulation and the M axwell distributio n equatio n fit very well.The mean free path of the molecules w as strictly confined by the w all size of the nanoscale pore.The thermal conductivity of nitrogen in the nanoscale pore w as deter￾mined by the Green-Kubo method and separately compared with the experimental and theo retic data in the literatures .The simulation result is close to the experimental one and only about one third of the value in the free space under the same conductions . KEY WORDS nitrogen ;thermal conductivity ;nanoscale ;pore ;molecular dynamics simulation Vol.28 No.12 刘育松等:纳米尺度孔隙内气体导热系数的分子动力学模拟 · 1185 ·