First principles predictions of thermophysical properties of refrigerant mixtures

Mark T Oakley; Hainam Do; Jonathan D Hirst; Richard J Wheatley

doi:10.1063/1.3567308

First principles predictions of thermophysical properties of refrigerant mixtures

J Chem Phys. 2011 Mar 21;134(11):114518. doi: 10.1063/1.3567308.

Authors

Mark T Oakley¹, Hainam Do, Jonathan D Hirst, Richard J Wheatley

Affiliation

¹ School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.

PMID: 21428643
DOI: 10.1063/1.3567308

Abstract

We present pair potentials for fluorinated methanes and their dimers with CO(2) based on ab initio potential energy surfaces. These potentials reproduce the experimental second virial coefficients of the pure fluorinated methanes and their mixtures with CO(2) without adjustment. Ab initio calculations on trimers are used to model the effects of nonadditive dispersion and induction. Simulations using these potentials reproduce the experimental phase-coexistence properties of CH(3)F within 10% over a wide range of temperatures. The phase coexistence curve of the mixture of CH(2)F(2) and CO(2) is reproduced with an error in the mole fractions of both phases of less than 0.1. The potentials described here are based entirely on ab initio calculations, with no empirical fits to improve the agreement with experiment.