Hi Kuntal, 

maybe this paper is what you are looking for

http://journals.aps.org/prb/pdf/10.1103/PhysRevB.79.245110

best regards

A

These may be helpful (1) Liu B, Meng F, Reddy CD, Baimova JA, Srikanth N, Dmitriev SV, Zhou K. Thermal transport in a graphene–MoS 2 bilayer heterostructure: a molecular dynamics study. Rsc Advances. 2015;5(37):29193-200. (2)Khandelwal, Apoorv. "Molecular Dynamics Simulation and Experimental Fabrication of Nanoporous Graphene Membranes for Optimal Water Permeability in Reverse Osmosis Desalination."

Thanks Alberto and Babatunde for your suggestion.

Hi Kuntal, have you got the REBO potential file for lammps ?

Hi kuntal, if you get the potential file, then please share it.

you can find it in this website

https://research.matse.psu.edu/sinnott/software

best

A

Alberto Fraile Thanks for your suggestion, it will help me a lot.