I want to do some simulations of graphene oxide in water. Proper potential is required for accurate description in bending stiffness of graphene backbone and interaction between water and graphene oxide.
Due to the large scale of simulations and the limitation of computing capability, REAX force field is not my first choice. I want to use bonded (bonds, angles and dihedrals) and unbonded (LJ and Coulombic) interactions for efficiency. I search on the website, but can’t find any references that give bonded styles and parameters of carbon atoms, oxygen and hydrogen in chemical groups (hydroxy or epoxy).
I am wondering if someone here have done some simulations of graphene oxide in water and could give some references for the setting of bonded styles and parameters.
Thank you very much!