Ethane: Difference between revisions

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{{Stub-general}}
{{Jmol_general|Ethane.pdb|Ethane}}
'''Ethane'''
'''Ethane'''.
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==Models==
|-
The [[NERD]] parameters are:
|<center>
:{| border="1"
<jmol>
|-  
  <jmolApplet>
| 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>  
  <script>set spin X 10; spin on</script>
|-
  <size>200</size>
| [[ethane]] || 3.825 <math>\mathrm{\AA}</math> || 3.93 <math>\mathrm{\AA}</math> || 100.6 K
  <color>lightgrey</color>
    <wikiPageContents>Ethane.pdb</wikiPageContents>
</jmolApplet>
</jmol></center>  
|-
| <center>Ethane</center>
|-
|}
|}
==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>.
==Virial coefficients==
The virial coefficients [[Second virial coefficient | <math>B_2</math>]]-<math>B_6</math> as a function of temperature for the TraPPE-UA force field have been tabulated by Schultz and Kofke <ref>[ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-133-004034/c2.txt Schultz and Kofke EPAPS data]</ref>.
==Surface tension==
The [[surface tension]] has been calculated for the [[TraPPE force field | TraPPE]] and [[OPLS force field |OPLS]]  [[force fields]] <ref name="Benet">[http://dx.doi.org/10.1021/je100578z Jorge Benet, Luis G. MacDowell, and Carlos Menduiña "Liquid−Vapor Phase Equilibria and Surface Tension of Ethane As Predicted by the TraPPE and OPLS Models", Journal of Chemical & Engineering Data '''55''' pp. 5465-5470 (2010)]</ref> using the [[wandering interface method]].
==Liquid-vapour equilibria==
The [[Gas-liquid phase transitions | Liquid-vapour equilibria]] has been calculated for the [[TraPPE force field | TraPPE]] and [[OPLS force field |OPLS]]  [[force fields]] <ref name="Benet"> </ref>.
==References==
==References==
<references/>
[[category: models]]
[[category: models]]
[[category: Contains Jmol]]

Latest revision as of 14:02, 1 February 2011


<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>Ethane.pdb</wikiPageContents>
</jmolApplet>
</jmol>
Ethane

Ethane.

Models[edit]

The NERD parameters are:

Molecule
ethane 3.825 3.93 100.6 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].

Virial coefficients[edit]

The virial coefficients - as a function of temperature for the TraPPE-UA force field have been tabulated by Schultz and Kofke [2].

Surface tension[edit]

The surface tension has been calculated for the TraPPE and OPLS force fields [3] using the wandering interface method.

Liquid-vapour equilibria[edit]

The Liquid-vapour equilibria has been calculated for the TraPPE and OPLS force fields [3].

References[edit]