Abstract

We report results of an investigation of the effect of the local anisotropy on the structural and dynamical properties of liquid chloroform at room temperature and ambient pressure using molecular dynamics simulations. First, we evaluated the radial distribution functions, finding good agreement between our simulated and the experimental radial distribution functions from previously reported neutron scattering results. Second, based on the analysis of the orientational distribution between neighboring molecules, we find that each chloroform molecule is within an environment of neighbors that constitute a combination of (i) anti-parallel states, (ii) nearly perpendicularly oriented configurations, and (iii) a random orientational distribution. Third, through the analysis of the force autocorrelation function, we find that the Lennard-Jones interactions are the largest contribution to the intermolecular interactions. As a consequence, the values of the diffusion and friction constants are mainly controlled by these interactions. An analysis of the total force autocorrelation function along the principal axes of the chloroform molecule shows that along the CH direction (i) this function has a particular behavior and (ii) the value of the mean square force is the largest. This is expressed in a local anisotropy which should affect the dynamical (translation and rotation) properties.

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