Reference Values for the Second Virial Coefficient and Three Dilute Gas Transport Properties of Ethane from a State-of-the-Art Intermolecular Potential Energy Surface

The
second virial coefficient and the dilute gas shear viscosity,
thermal conductivity, and self-diffusion coefficient of ethane (C2H6, R-170) were determined with high accuracy at
temperatures from (90 to 1200) K using advanced computational approaches.
The second virial coefficient was calculated semiclassically by means
of the Mayer-sampling Monte Carlo technique, while the transport properties
were obtained using the classical kinetic theory of polyatomic gases.
The required intermolecular potential energy surface was developed
as part of this work. It is based on high-level quantum-chemical ab
initio calculations and was fine-tuned to reliable experimental data
for the second virial coefficient. The computed thermophysical property
values are in excellent agreement with the best available experimental
data and are recommended as reference values. Correlations based entirely
on the calculated values are proposed for practical applications in
the low-density gas phase.