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Propane (C3H8).


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\phiMD[3] flexible TraPPE-UA 363 \pm 5 0.219 \pm 0.02
2\phiMD[3] TraPPE-UA 348 \pm 2 0.216 \pm 0.02
2\phiMD[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].


Related reading