First principles predictions of thermophysical properties of refrigerant mixtures

Oakley, Mark T. and Hainam, Do and Hirst, J.D. and Wheatley, Richard J. (2011) First principles predictions of thermophysical properties of refrigerant mixtures. Journal of Chemical Physics, 134 . p. 114518. ISSN 0021-9606

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Abstract

We present pair potentials for fluorinated methanes and their dimers with CO2 based on ab initio potential energy surfaces. These potentials reproduce the experimental second virial coefficients of the pure fluorinated methanes and their mixtures with CO2 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 CH3F within 10% over a wide range of temperatures. The phase coexistence curve of the mixture of CH2F2 and CO2 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.

Item Type: Article
Additional Information: Copyright (2011) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Chemical Physics, 134, 114518 (2011) and may be found at http://scitation.aip.org/content/aip/journal/jcp/134/11/10.1063/1.3567308
Schools/Departments: University of Nottingham UK Campus > Faculty of Science > School of Chemistry
Identification Number: https://doi.org/10.1063/1.3567308
Depositing User: Bramwell, Roseanna
Date Deposited: 21 Oct 2015 14:51
Last Modified: 13 Sep 2016 22:05
URI: http://eprints.nottingham.ac.uk/id/eprint/30517

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