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wuqiqilwj新虫 (小有名气)
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[求助]
文本中倒数第二行的热导率公式怎么来的？
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# MD simulation of Ar thermal conductivity # Initialization units lj dimension 3 newton on boundary p p p atom_style atomic neighbor 0.3 bin neigh_modify check yes lattice fcc 0.844 region box block -4 4 -4 4 -4 4 units lattice create_box 1 box create_atoms 1 box region up1 block INF INF INF INF -0.5 -0.25 units lattice region up2 block INF INF INF INF 0.5 0.75 units lattice region up union 2 up1 up2 region down1 block INF INF INF INF -3.5 -3.25 units lattice region down2 block INF INF INF INF 3.5 3.75 units lattice region down union 2 down1 down2 region hot block INF INF INF INF 0.0 0.25 units lattice group hot region hot region cold block INF INF INF INF -4.0 -3.75 units lattice group cold region cold mass 1 1.0 #mass0 6.633e-26 #epsilon0 1.67e-21 #sigma0 3.405e-10 velocity all create 0.71 458127641 mom yes rot yes dist gaussian units box # Tersoff potential ********************************************************* pair_style lj/cut 2.8 pair_coeff 1 1 1.0 1.0 # LJ parameters for Ar-Ar fix temp all temp/berendsen 0.71 0.71 0.0466 fix nve all nve compute ke all ke/atom variable temp atom c_ke/(1.5*1.0) fix temp_profile all ave/spatial 1 100000 100000 z lower 0.25 v_temp file temp.profile units lattice compute up_temp all temp/region up compute down_temp all temp/region down variable delta_temp equal c_up_temp-c_down_temp fix delta_out all ave/time 1 100000 100000 v_delta_temp file delta_temp.dat thermo_style custom step temp etotal vol thermo_modify lost warn thermo 100 # Run timestep 0.000466 run 100001 unfix temp fix hot all heat 1 50 region hot fix cold all heat 1 -50 region cold variable thermal_conductivity equal 50.0*0.5*1.67e-21/3.405e-10/sqrt(6.633e-26/1.67e-21)/((4.0*8.0*8.0*8.0/0.844)^(1.0/3.0)*3.405e-10*2.0*f_delta_out*1.67e-21/1.3806504e-23)*6.0/8.0 fix thermal_conductivity_out all ave/time 100000 1 100000 v_thermal_conductivity file thermal_conductivity.dat # Run run 10000000 |
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3楼2016-09-21 21:03:24
wuqiqilwj
新虫 (小有名气)
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2楼2016-09-18 11:12:15
