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

Elizane Efigenia de Moraes, Mariana Zancan Tonel, Solange Binotto Fagan and Marcia C. Barbosa

Physica A: Statistical Mechanics and its Applications, 2020, vol. 537, issue C

Abstract: 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.

Keywords: Benzene; Quantum mechanics; Atomistic potentials; Molecular dynamics simulations (search for similar items in EconPapers)
Date: 2020
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:537:y:2020:i:c:s0378437119315286

DOI: 10.1016/j.physa.2019.122679

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