Structural and Dynamical Properties of phenyl propanoic acid Via Molecular Dynamics Simulations

Carboxylic acids are commercially important chemicals and are involved in a number of industrially relevant separation processes. This work utilizes molecular dynamics method to simulate phenyl propanoic acid at variety of temperature. Densities, self-diffusivities have been reported for various temperature. The detailed microscopic structure has been discussed in terms of radial distributions, hydrogen bonds and non-bonded interaction energies. The Good agreement was obtained simulated density and experimental data. Radial distribution function was discussed in order to understand the atomistic interactions in these systems. The effects of temperature on the physicochemical, transport and structure properties of acid have been investigated.