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First principles predictions of thermophysical properties of refrigerant mixtures

Oakley, Mark T.; Hainam, Do; Hirst, J.D.; Wheatley, Richard J.

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Mark T. Oakley

Do Hainam

Richard J. Wheatley


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.

Journal Article Type Article
Publication Date Mar 17, 2011
Deposit Date Oct 21, 2015
Publicly Available Date Oct 21, 2015
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 0021-9606
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 134
Public URL
Publisher URL
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


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