Difference between revisions of "Propane"

From SklogWiki
Jump to: navigation, search
m (Added a reference)
m (Inserted new Jmol template.)
Line 1: Line 1:
 
{{Stub-general}}
 
{{Stub-general}}
 +
{{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>). The [[NERD]] parameters are:  
 
:{| border="1"
 
:{| border="1"
 
|-  
 
|-  
 
| Molecule  || <math>\sigma_{\mathrm {CH}_3}</math> ||  <math>\sigma_{\mathrm {CH}_2}</math>  ||  <math>\epsilon_{\mathrm {CH}_3}</math>  ||  <math>\epsilon_{\mathrm {CH}_2}</math>  
 
| Molecule  || <math>\sigma_{\mathrm {CH}_3}</math> ||  <math>\sigma_{\mathrm {CH}_2}</math>  ||  <math>\epsilon_{\mathrm {CH}_3}</math>  ||  <math>\epsilon_{\mathrm {CH}_2}</math>  
 
 
|-  
 
|-  
 
| [[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
 
|}
 
|}
{|name="userboxes" id="userboxes" style="margin-left: 1em; margin-bottom: 0.5em; width: 170px; border: {{{bordercolor|#99B3FF}}} solid 1px; background-color: {{{backgroundcolor|#FFFFFF}}}; {{{extra-css|}}}" align="right"
 
|-
 
|<center>
 
<jmol>
 
  <jmolApplet>
 
  <script>set spin X 10; spin on</script>
 
  <size>200</size>
 
  <color>lightgrey</color>
 
    <wikiPageContents>propane.pdb</wikiPageContents>
 
</jmolApplet>
 
</jmol></center>
 
|-
 
| <center>Propane</center>
 
|-
 
|}
 
[[category: Contains Jmol]]
 
 
 
==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)]
 
#[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)]
Line 33: Line 16:
 
#[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)]
 
[[category: models]]
 
[[category: models]]
 +
[[category: Contains Jmol]]

Revision as of 11:08, 1 June 2009

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). 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

References

  1. Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics 65 pp. 475-486 (1988)
  2. 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)
  3. Søren Toxvaerd "Molecular dynamics calculation of the equation of state of liquid propane", Journal of Chemical Physics 91 pp. 3716-3720 (1989)
  4. Carlos Vega and Santiago Lago "Molecular dynamics study of propane using two simple potential models", Journal of Chemical Physics 93 pp. 8171-8179 (1990)
  5. 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)
  6. 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)