Zero-Density Limit of the Residual Entropy Scaling of Transport Properties

The modified residual entropy scaling approach has been shown to be a successful means of scaling dense phase transport properties. In this work, we investigate the dilute-gas limit of this scaling. This limit is considered for model potentials and highly accurate results from calculations with ab i...

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Bibliographic Details
Published in:Journal of chemical and engineering data 2020-03, Vol.65 (3), p.1038-1050
Main Authors: Bell, Ian H, Hellmann, Robert, Harvey, Allan H
Format: Article
Language:English
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Summary:The modified residual entropy scaling approach has been shown to be a successful means of scaling dense phase transport properties. In this work, we investigate the dilute-gas limit of this scaling. This limit is considered for model potentials and highly accurate results from calculations with ab initio pair potentials for small molecules. These results demonstrate that with this approach, the scaled transport properties of noble gases can be collapsed without any empirical parameters to nearly their mutual uncertainties and that the scaled transport properties of polyatomic molecules are qualitatively similar and for sufficiently high temperatures they agree with “universal” values proposed by Rosenfeld in 1999. There are significant quantitative differences between the model potentials and real fluids in these scaled coordinates, but this study provides a thorough coverage of model fluids and simple real fluids, providing the basis for further study. In the Supporting Information we provide the collected calculations with ab initio pair potentials from the literature as well as code in the Python language implementing all aspects of our analysis.
ISSN:0021-9568
1520-5134
DOI:10.1021/acs.jced.9b00455