Computer modeling of naphthalene

Molecular dynamics simulations have been performed to model naphthalene using an anisotropic two‐site pair potential with the interactions between these sites modeled using the modified Gaussian overlap potential. This potential works reasonably well for thermodynamic properties of saturated liquid naphthalene and is shown to be comparable to an isotropic ten‐site potential for thermodynamics and microscopic liquid structure. Adding point quadrupoles to the interaction sites further improves the comparison for density of the saturated liquid. However, the effect of electrostatics on thermodynamics in this case is much less than that found earlier for liquid benzene. Feasibility of perturbation theory, for the nonpolar potential, is demonstrated through the reference fluid simulations. Predictive methods are discussed in site frame as well as center frame and in a preliminary testing the latter is shown to be qualitative for predicting the residual Helmholtz free energy. The idea of anisotropic site–site p...

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