The following is my codes about computing thermal conductivity of Argon, and the result is in the file attached. I find the result is higher than 0.132 which is in other author’s article and my result is also not very plat. And I find when I raise the number of particles , the result will be even bad, and this is obviously wrong. Please check whether it’s right or not for me, thanks
# MD simulation of Ar thermal conductivity
# Initialization
units lj
dimension 3
newton on
boundary p p p
atom_style dpd
neighbor 0.3 bin
neigh_modify check yes
lattice fcc 0.844
region box block 0 3 0 3 0 3 units lattice
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 0.71 4928459 rot yes dist gaussian units box
pair_style lj/cut 2.8
pair_modify tail no
pair_coeff 1 1 1.0 1.0 2.8 # LJ parameters for Ar-Ar
fix nvt all nvt 0.71 0.71 0.2
thermo_style custom step temp etotal vol
thermo_modify lost warn
thermo 10
# Run
timestep 0.002
run 100000
reset_timestep 0
compute myPE all pe/atom pair
compute flux all heat/flux myPE
log flux.log
variable J1 equal c_flux[1]/vol
variable J2 equal c_flux[2]/vol
variable J3 equal c_flux[3]/vol
thermo_style custom step temp v_J1 v_J2 v_J3
restart 100000 restart.*
run 900000
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TC_Ar.wmf (9.09 KB)