Title: 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
Authors: Hellmann, Robert 
Language: eng
Issue Date: 8-Feb-2018
Document Type: Article
Journal / Series / Working Paper (HSU): Journal of chemical & engineering data
Volume: 63
Issue: 2
Page Start: 470
Page End: 481
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.
Organization Units (connected with the publication): Universität Rostock
ISSN: 00219568
Publisher DOI: 10.1021/acs.jced.7b01069
Appears in Collections:Publications of the HSU Researchers (before HSU)

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