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 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.