Ethane

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Ethane

Ethane.

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

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 .

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 .

Surface tension

The surface tension has been calculated for the TraPPE and OPLS force fields using the wandering interface method.

Liquid-vapour equilibria

The Liquid-vapour equilibria has been calculated for the TraPPE and OPLS force fields .