Difference between revisions of "Propane"

From SklogWiki
Jump to: navigation, search
m (Inserted new Jmol template.)
(Started a section on the critical properties.)
Line 1: Line 1:
 
{{Stub-general}}
 
{{Stub-general}}
 
{{Jmol_general|propane.pdb|Propane}}
 
{{Jmol_general|propane.pdb|Propane}}
'''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:  
 
:{| border="1"
 
:{| border="1"
 
|-  
 
|-  
Line 8: Line 10:
 
| [[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==
#[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)]
+
<references/>
#[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)]
+
'''Related reading'''
#[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/10.1080/00268978800101181 Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics '''65''' pp. 475-486 (1988)]
#[http://dx.doi.org/10.1063/1.459295 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/10.1063/1.454894 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/10.1063/1.469939 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/10.1063/1.456853 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/10.1080/0892702031000117270 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/10.1063/1.459295 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 10:37, 9 September 2010

Simeq0.png This article is a 'stub' page, it has no, or next to no, content. It is here at the moment to help form part of the structure of SklogWiki. If you add sufficient material to this article then please remove the {{Stub-general}} template from this page.


<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

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].

References

Related reading