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

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

Suggested Citation

  • de Moraes, Elizane Efigenia & Tonel, Mariana Zancan & Fagan, Solange Binotto & Barbosa, Marcia C., 2020. "Atomistic model derived from ab initio calculations tested in Benzene–Benzene interaction potential," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 537(C).
    • Handle: RePEc:eee:phsmap:v:537:y:2020:i:c:s0378437119315286
    DOI: 10.1016/j.physa.2019.122679
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    References listed on IDEAS

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    1. Fuentes-Azcatl, Raúl & Barbosa, Marcia C., 2016. "Thermodynamic and dynamic anomalous behavior in the TIP4P/ε water model," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 444(C), pages 86-94.
    2. Bordin, José Rafael, 2018. "Distinct aggregation patterns and fluid porous phase in a 2D model for colloids with competitive interactions," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 495(C), pages 215-224.
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