[lammps-users] Thermal conductivity of a finite nanostructure

Dear Steve,

I am using fix thermal/conductivity command and fix ave/spatial command to calculate thermal conductivity of carbon nanotubes with non-periodic boundary conditions along the axis.

I want to know if this method can be used in calculating the thermal conductivity of a finite nanostructures (not bulk and periodic boundary).

For example, when I used “boundary s s s” in my thermal conductivity calculation, the number of layers can not remain the same during the simulation, Is it normal?

I wonder if the Muller-Plathe method only can be used in bulk material and periodic boundary conditions.



I don't see why MP couldn't be used for non-periodic, but you might
have to drop the factor of 2 which assumes periodicity. If your system
changes so much that the MP layers are in the wrong position, then
you'd have to change that fix to be smarter about where it puts
its layers.