Propane: Difference between revisions
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'''Propane''' (C<sub>3</sub>H<sub>8</sub>). The [[NERD]] parameters are: | '''Propane''' (C<sub>3</sub>H<sub>8</sub>). | ||
==Models== | |||
The [[NERD]] parameters are: | |||
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| [[propane]] || 3.857 <math>\mathrm{\AA}</math> || 3.93 <math>\mathrm{\AA}</math> || 102.6 K || 45.8 K | | [[propane]] || 3.857 <math>\mathrm{\AA}</math> || 3.93 <math>\mathrm{\AA}</math> || 102.6 K || 45.8 K | ||
|} | |} | ||
==Critical properties== | |||
The [[pressure]], [[temperature]] and density at the [[Critical points |critical point]] have been calculated for a [[virial equation of state]] using the [[TraPPE force field |TraPPE-UA]] [[Force fields | force field]], and are given in Table I of <ref>[http://dx.doi.org/10.1063/1.3486085 Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics '''133''' 104101 (2010)]</ref>. | |||
==References== | ==References== | ||
<references/> | |||
'''Related reading''' | |||
*[http://dx.doi.org/10.1080/00268978800101181 Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics '''65''' pp. 475-486 (1988)] | |||
*[http://dx.doi.org/10.1063/1.454894 Sumnesh Gupta, Jia-an Yang and Neil R. Kestner "Computer modeling of liquid propane using three-site potential models", Journal of Chemical Physics '''89''' pp. 3733-3741 (1988)] | |||
*[http://dx.doi.org/10.1063/1.456853 Søren Toxvaerd "Molecular dynamics calculation of the equation of state of liquid propane", Journal of Chemical Physics '''91''' pp. 3716-3720 (1989)] | |||
*[http://dx.doi.org/10.1063/1.459295 Carlos Vega and Santiago Lago "Molecular dynamics study of propane using two simple potential models", Journal of Chemical Physics '''93''' pp. 8171-8179 (1990)] | |||
*[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)] | |||
[[category: models]] | [[category: models]] | ||
[[category: Contains Jmol]] | [[category: Contains Jmol]] | ||
Revision as of 11:37, 9 September 2010
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Propane (C3H8).
Models
The NERD parameters are:
Molecule propane 3.857 3.93 102.6 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].
References
Related reading
- Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics 65 pp. 475-486 (1988)
- Sumnesh Gupta, Jia-an Yang and Neil R. Kestner "Computer modeling of liquid propane using three-site potential models", Journal of Chemical Physics 89 pp. 3733-3741 (1988)
- Søren Toxvaerd "Molecular dynamics calculation of the equation of state of liquid propane", Journal of Chemical Physics 91 pp. 3716-3720 (1989)
- Carlos Vega and Santiago Lago "Molecular dynamics study of propane using two simple potential models", Journal of Chemical Physics 93 pp. 8171-8179 (1990)
- 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)
- 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)