Difference between revisions of "Propane"
Carl McBride (talk  contribs) (Started a section on the critical properties.) 
Carl McBride (talk  contribs) (Added virial coefficients section) 

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{{Jmol_generalpropane.pdbPropane}}  {{Jmol_generalpropane.pdbPropane}}  
'''Propane''' (C<sub>3</sub>H<sub>8</sub>).  '''Propane''' (C<sub>3</sub>H<sub>8</sub>).  
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==Critical properties==  ==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 TraPPEUA]] [[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>.  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 TraPPEUA]] [[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>.  
+  ==Virial coefficients==  
+  The virial coefficients [[Second virial coefficient  <math>B_2</math>]]<math>B_6</math> as a function of temperature for the TraPPE force field have been tabulated by Schultz and Kofke <ref>[ftp://ftp.aip.org/epaps/journ_chem_phys/EJCPSA6133004034/c3.txt Schultz and Kofke EPAPS data]</ref>.  
==References==  ==References==  
<references/>  <references/> 
Revision as of 15:17, 9 September 2010
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Propane (C_{3}H_{8}).
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 TraPPEUA force field, and are given in Table I of ^{[1]}.
Virial coefficients
The virial coefficients  as a function of temperature for the TraPPE force field have been tabulated by Schultz and Kofke ^{[2]}.
References
Related reading
 Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics 65 pp. 475486 (1988)
 Sumnesh Gupta, Jiaan Yang and Neil R. Kestner "Computer modeling of liquid propane using threesite potential models", Journal of Chemical Physics 89 pp. 37333741 (1988)
 Søren Toxvaerd "Molecular dynamics calculation of the equation of state of liquid propane", Journal of Chemical Physics 91 pp. 37163720 (1989)
 Carlos Vega and Santiago Lago "Molecular dynamics study of propane using two simple potential models", Journal of Chemical Physics 93 pp. 81718179 (1990)
 W.N. Shen and P. A. Monson "Solidfluid equilibrium in a nonlinear hard sphere triatomic model of propane", Journal of Chemical Physics 103 pp. 97569762 (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. 463470 (2003)