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Abstract
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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.
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