Propane: Difference between revisions

From SklogWiki
Jump to navigation Jump to search
m (→‎References: Added a recent publication)
(→‎References: Added a recent publication)
 
Line 36: Line 36:
*[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies,  Clare McCabe,  Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]
*[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies,  Clare McCabe,  Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]
*[http://dx.doi.org/10.1063/1.4978412 Robert Hellmann "Intermolecular potential energy surface and thermophysical properties of propane", Journal of Chemical Physics '''146''' 114304 (2017)]
*[http://dx.doi.org/10.1063/1.4978412 Robert Hellmann "Intermolecular potential energy surface and thermophysical properties of propane", Journal of Chemical Physics '''146''' 114304 (2017)]
*[http://dx.doi.org/10.1063/1.4998149 Yen-Ching Ho, Yi-Siang Wang, and Sheng D. Chao "Molecular dynamics simulations of fluid cyclopropane with MP2/CBS-fitted intermolecular interaction potentials", Journal of Chemical Physics '''147''' 064507 (2017)]


[[category: models]]
[[category: models]]
[[category: Contains Jmol]]
[[category: Contains Jmol]]

Latest revision as of 10:37, 5 September 2017


<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>propane.pdb</wikiPageContents>
</jmolApplet>
</jmol>
Propane

Propane (C3H8).

Models[edit]

The NERD parameters are:

Molecule
propane 3.857 3.93 102.6 K 45.8 K

Critical properties[edit]

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 (K) (g cm-3)
GEMC[2] TraPPE-UA 368 0.221
2MD[3] flexible TraPPE-UA
2MD[3] TraPPE-UA
2MD[3] rigid TraPPE-UA

Virial coefficients[edit]

The virial coefficients - as a function of temperature for the TraPPE-UA force field have been tabulated by Schultz and Kofke [4].

References[edit]

Related reading