A simple function for calculating the interaction between a molecule and a graphene sheet

Abstract

We present a novel potential model for calculating the interaction between a molecule and a single graphene sheet. The dispersion/repulsion, induction, dipole-quadrupole, quadrupole-quadrupole interactions between a fluid molecule and a graphene sheet are described by integrated functions that are only dependent on the separation between the molecule and the graphene along its planar normal. The derived potential functions are in excellent agreement with the computationally demanding atom-explicit summation method. Typical errors of the integrated potential are less than 2% in the energy minimum compared with the exact atom-explicit summation. To examine the practical effectiveness of the newly developed functions, Monte Carlo simulations were performed to model the adsorption of two representative gases in graphene sheets using both the integrated and atom-explicit potentials. The integrated potential results in same adsorption isotherms and density profiles for the adsorbed phase while it only requires negligible computing time compared with that using the atom-explicit method. The newly developed potential functions provide a simple and accurate approach to calculating the physical interaction between molecules and graphene sheets.