# Difference between revisions of "Ethane"

  200 lightgrey Ethane.pdb  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 [1].

## 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 [2].

## Surface tension

The surface tension has been calculated for the TraPPE and OPLS force fields [3] using the wandering interface method.

## Liquid-vapour equilibria

The Liquid-vapour equilibria has been calculated for the TraPPE and OPLS force fields [3].