Atomistic model derived from ab initio calculations tested in Benzene-Benzene interaction potential

We employ ab initio Density Functional Theory to develop classical atomistic potentials. We test this method developing a novel benzene-benzene atomistic model parameterized through quantum mechanical approach with no experimental data fitting. Thermodynamic and dynamic properties of the effective model were derived using molecular dynamic simulations. The diffusion coefficient and activation energies were computed showing results consistent with the experiments. The model also provides a very good representation of the three peaks of molecular orientations for benzene liquid. The simplicity of the model allow us to suggest mechanisms for the orientation and mobility of the molecules. (C) 2019 Elsevier B.V. All rights reserved.