Ethane
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Ethane.
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[edit] Models
The NERD parameters are:
Molecule \(\sigma_{\mathrm {CH}_3}\) \(\sigma_{\mathrm {CH}_2}\) \(\epsilon_{\mathrm {CH}_3}\) \(\epsilon_{\mathrm {CH}_2}\) ethane 3.825 \(\mathrm{\AA}\) 3.93 \(\mathrm{\AA}\) 100.6 K
[edit] Critical properties
The pressure, temperature and density at the critical point have been calculated for a virial equation of state using the TraPPE-UA force field, and are given in Table I of
[edit] Virial coefficients
The virial coefficients \(B_2\)-\(B_6\) as a function of temperature for the TraPPE-UA force field have been tabulated by Schultz and Kofke
[edit] Surface tension
The surface tension has been calculated for the TraPPE and OPLS force fields
[edit] Liquid-vapour equilibria
The Liquid-vapour equilibria has been calculated for the TraPPE and OPLS force fields
[edit] References
- ↑ Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics 133 104101 (2010)
- ↑ Schultz and Kofke EPAPS data
- ↑ 3.0 3.1 Jorge Benet, Luis G. MacDowell, and Carlos Menduiña "Liquid−Vapor Phase Equilibria and Surface Tension of Ethane As Predicted by the TraPPE and OPLS Models", Journal of Chemical & Engineering Data 55 pp. 5465-5470 (2010)
