Heat flux calculation for a multi component system

Hello everyone and LAMMPS developers,

I’m studding about the thermal conductivity of a multi component system (a nanoflid) using equilibrium MD (Green-Kubo approach). To evaluate the heat flux vector in a multi component system, I see some modifications to the standard equation (Generally the standard EQ is a derivation of more general form [1] I think) where an enthalpy related term is subtracted from the convective part of the heat flux EQ [2][3] as following.


But the standard heat/flux compute in LAMMPS have not used this additional term. Do I have to modify the heat/flux compute in order to apply it for a multi component system? Any advice would be greatly appreciated.

Thank you
[1] - B. D. Todd, P. J. Daivis, and D. J. Evans, Phys. Rev. E 51, 4362 (1995).
[2] - Eapen J, Li J and Yip S, Phys. Rev. Lett. 98, 028302 (2007)
[3] - Babaei H, Keblinski P and Khodadadi J M, J. Appl. Phys. 112, 054310 (2012)

Chamara Somarathna.

Yes, you would have to code that yourself, e.g. in a modified compute
or by enhancing the existing heat/flux compute.