Thermal Conductance Calculation based on NEMD method in LAMMPS

Dear All,

I have a structure that is a benzene ring molecule sandwiched by copper nano-rod on both sides along the z axis. I want to compute the thermal conductance for region between the benzene ring and the copper nano-rod, based on the NEMD (Non-Equilibrium Molecular Dynamics) method.

Can I do the thermal conductance calculation by the fix heat method (lammps/examples/KAPPA/in.heat at 069919ddcdc9b30bbd3e4fe88d99700781a6ebb1 · lammps/lammps · GitHub) in LAMMPS code?

Can I use the ‘fix chunk/atom’ command to divide the whole structure into several chunks along the z axis; then, use the ‘fix ave/chunk’ and ‘fix ave/time’ command to compute the average temperature difference for the temperature gradient? Once I obtain the temperature gradient, I can calculate the thermal conductance through dividing the thermal energy between the hot and cold region by the temperature gradient?

Would anyone please give me some suggestions?

Thank you in advance.

Most of the methods available are tested only for homogeneous systems. Yours is not. You thus will have to look into the derivations of those methods to determine which are compatible with computing the thermal conductivity for an inhomogeneous system. In fact, you may have to first define what that means in your specific case.