# Difference between revisions of "Propane"

  200 lightgrey propane.pdb  Propane

Propane (C3H8).

## Models

The NERD parameters are:

 Molecule $\sigma_{\mathrm {CH}_3}$ $\sigma_{\mathrm {CH}_2}$ $\epsilon_{\mathrm {CH}_3}$ $\epsilon_{\mathrm {CH}_2}$ propane 3.857 $\mathrm{\AA}$ 3.93 $\mathrm{\AA}$ 102.6 K 45.8 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].

 Method model $T_c$ (K) $\rho_c$ (g cm-3) GEMC[2] TraPPE-UA 368 0.221 2$\phi$MD[3] flexible TraPPE-UA $363 \pm 5$ $0.219 \pm 0.02$ 2$\phi$MD[3] TraPPE-UA $348 \pm 2$ $0.216 \pm 0.02$ 2$\phi$MD[3] rigid TraPPE-UA $349 \pm 3$ $0.225 \pm 0.02$

## 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 [4].