Thermodynamic, structural and dynamic properties of selected non-associative neat liquids

Abstract

Non-associative neat liquids benzene, acetone and carbon tetrachloride have been examined via molecular dynamics simulations. Several models of each neat liquid have been simulated, and selected thermodynamic and structural results are presented. However, the models have been compared mainly in terms of their dynamic quantities. Since models are rarely parametrized with the dynamic properties in mind, the principal goal of this work is to present quantities such as the power spectra, rotational correlation functions and relaxation times, diffusion coefficients and self and distinct parts of the van Hove functions in relation to available experimental data. The general trends of the calculated data provide a benchmark for the behavior of neat simple liquids which will be built upon in the cases of mixtures with associative liquids.