First principles predictions of thermophysical properties of refrigerant mixtures
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 o...
| Main Authors: | , , , |
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| Format: | Article |
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American Institute of Physics
2011
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| Online Access: | https://eprints.nottingham.ac.uk/30517/ |
| _version_ | 1848794000710959104 |
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| author | Oakley, Mark T. Hainam, Do Hirst, J.D. Wheatley, Richard J. |
| author_facet | Oakley, Mark T. Hainam, Do Hirst, J.D. Wheatley, Richard J. |
| author_sort | Oakley, Mark T. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:09:14Z |
| format | Article |
| id | nottingham-30517 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:09:14Z |
| publishDate | 2011 |
| publisher | American Institute of Physics |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-305172020-05-04T16:30:28Z https://eprints.nottingham.ac.uk/30517/ First principles predictions of thermophysical properties of refrigerant mixtures Oakley, Mark T. Hainam, Do Hirst, J.D. Wheatley, Richard J. 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. American Institute of Physics 2011-03-17 Article PeerReviewed Oakley, Mark T., Hainam, Do, 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 http://scitation.aip.org/content/aip/journal/jcp/134/11/10.1063/1.3567308 doi:10.1063/1.3567308 doi:10.1063/1.3567308 |
| spellingShingle | Oakley, Mark T. Hainam, Do Hirst, J.D. Wheatley, Richard J. First principles predictions of thermophysical properties of refrigerant mixtures |
| title | First principles predictions of thermophysical properties
of refrigerant mixtures |
| title_full | First principles predictions of thermophysical properties
of refrigerant mixtures |
| title_fullStr | First principles predictions of thermophysical properties
of refrigerant mixtures |
| title_full_unstemmed | First principles predictions of thermophysical properties
of refrigerant mixtures |
| title_short | First principles predictions of thermophysical properties
of refrigerant mixtures |
| title_sort | first principles predictions of thermophysical properties
of refrigerant mixtures |
| url | https://eprints.nottingham.ac.uk/30517/ https://eprints.nottingham.ac.uk/30517/ https://eprints.nottingham.ac.uk/30517/ |