Issue 46, 2021

Thermodynamic properties of a molecular dipolar liquid using the two-phase thermodynamic approach

Abstract

A modified version of the original two-phase thermodynamic approach has been extended to evaluate the thermodynamic properties of molecular systems. Its basic assumption states that the density of states can be decomposed into solid-like and gas-like components. The solid part has been approximated by that of a set of harmonic oscillators, whereas a subset composed of rough hard spheres has been considered for the gas part. In this new approach, molecules have been modelled as rotating hard spheres that experience elastic collisions. The technique has been tested on a system made up of dipolar diatomic molecules, and it leads to very good results for total entropy, potential energy reference and heat capacity. Translation and rotation solid components of the overall spectra have been compared to the real part of the instantaneous normal mode vibrational densities of states. Similarities between them reinforce the validity of the two-phase thermodynamic approach.

Graphical abstract: Thermodynamic properties of a molecular dipolar liquid using the two-phase thermodynamic approach

Article information

Article type
Paper
Submitted
16 Jul 2021
Accepted
02 Nov 2021
First published
03 Nov 2021

Phys. Chem. Chem. Phys., 2021,23, 26524-26533

Thermodynamic properties of a molecular dipolar liquid using the two-phase thermodynamic approach

R. Palomar and G. Sesé, Phys. Chem. Chem. Phys., 2021, 23, 26524 DOI: 10.1039/D1CP03246A

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