Dear Lammps users,
I want to calculate the thermal conductivity of liquid Argon using NEMD.
Thermostats are applied to the bottom and the top of the liquid Argon atoms
to produce constant temperature gradient. The thermal conductivity can be
achieved by using Fourier's Law. *My question is that i am not sure whether
extracted and injected energy from two different thermostats are calculated
correctly using the following commends* (actually i think the value of
f_heatsoure and f_heatsink are the extracted and injected energy from two
different thermostats). The heat flux q is calculated as half slope of the
energy change with respective to the time and heat transfer area in the
thermostats. But the thermal conductivity I got is 188.8 which is much
higher than 0.18 (correct value).
I would very appreciate it if anyone could give me some advice.
fix heatsource higher1 nvt temp 300 300 100
fix heatsink higher2 nvt temp 90 90 100
thermo_style custom step f_heatsource f_heatsink