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
Publication date
2018-02-08
Document type
Research article
Author
Organisational unit
Universität Rostock
Scopus ID
Series or journal
Journal of chemical & engineering data
Periodical volume
63
Periodical issue
2
First page
470
Last page
481
Peer-reviewed
✅
Part of the university bibliography
Nein
Language
English
Abstract
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.
Version
Not applicable (or unknown)
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Metadata only access