How to convert thermal conductivity from real unit to W/m.k?

Hello everyone,

I am trying to use rNEMD method (Muller-Plathe) to get thermal conductivity for my system. However, I am not sure after getting the results, how should I convert it to W/(m.k) units.

In my simulations, I am using real units, so the involved factors are in the following unit:

Q: KCal/mol
t: fs (10^-15 s)
Z: Angstrom (10^-10 m)

So, I want to convert thermal conductivity from

(KCal/mol)/(fs.Ang.k) to (W/m.k)

I have tried the same procedure as mentioned in this link. However, I failed to get reasonable results. Can anybody help with this?

These are the results that I got from my simulation:

Kinetic energy: 135997 KCal/mol
Simulation time: 10^6 fs
A: 59 (Ang)*59 (Ang)
 dT/dz: 8.366 (k/Ang)
No. of atoms: 15660

Also, here is the temperature profile that I got from running the system.

TC_2.xlsx (16.4 KB)

I really appreciate any help in this regard,

Cheers,

Mahsheed