Difference between revisions of "Propane"

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*[http://dx.doi.org/10.1063/1.469939 W.-N. Shen and P. A. Monson "Solid-fluid equilibrium in a nonlinear hard sphere triatomic model of propane", Journal of Chemical Physics '''103''' pp. 9756-9762 (1995)]
 
*[http://dx.doi.org/10.1063/1.469939 W.-N. Shen and P. A. Monson "Solid-fluid equilibrium in a nonlinear hard sphere triatomic model of propane", Journal of Chemical Physics '''103''' pp. 9756-9762 (1995)]
 
*[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)]
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*[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)]
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*[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)]
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[[category: models]]
 
[[category: models]]
 
[[category: Contains Jmol]]
 
[[category: Contains Jmol]]

Latest revision as of 10:37, 5 September 2017


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   <wikiPageContents>propane.pdb</wikiPageContents>
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Propane

Propane (C3H8).

Models[edit]

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[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 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[edit]

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].

References[edit]

Related reading