Steve, LAMMPS users,
I have done some thermal conductivity computations in Lennard-Jones systems in LAMMPS using the reverse non-equilibrium molecular dynamics approach from the Muller-Plathe papers (fix/thermal conductivity command in LAMMPS).
I wanted to check with you on some of the other approaches for thermal transport computations in LAMMPS.
1) Typically, for thermal conductivity in solids, a majority of the thermal transport literature is based on two main techniques: A) the equilibrium molecular dynamics approach, in which the fluctuations in the heat current is utilized to compute the thermal conductivity via the fluctuation-dissipation theorem (Green-Kubo approach); B) regular non-equilibrium molecular dynamics approach (instead of the reverse NEMD implemented in LAMMPS).
Just from a thermal conductivity computation viewpoint, I am trying to get a sense as to how to get started with implementation of approaches A) and B) in LAMMPS.
2) My main interest is in interfacial thermal transport (between two solid layers). I probably need to understand the framework of LAMMPS further. Based on the Schelling-Phillpot wavepacket approach, I would like to send phonon wavepackets towards an interface, and then study the transmission and reflection of the phonons from the interface. At present, I am not sure how I would begin to tackle this within the framework of LAMMPS.
Any thoughts/comments would be helpful.
I haven't done A, but B can be done in LAMMPS. See the howto
section 4.13 on NEMD.