Ethane: Difference between revisions
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{{Jmol_general|Ethane.pdb|Ethane}} | {{Jmol_general|Ethane.pdb|Ethane}} | ||
'''Ethane'''. The [[NERD]] parameters are: | '''Ethane'''. | ||
==Models== | |||
The [[NERD]] parameters are: | |||
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| [[ethane]] || 3.825 <math>\mathrm{\AA}</math> || 3.93 <math>\mathrm{\AA}</math> || 100.6 K | | [[ethane]] || 3.825 <math>\mathrm{\AA}</math> || 3.93 <math>\mathrm{\AA}</math> || 100.6 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>. | |||
==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/> | <references/> | ||
[[category: models]] | [[category: models]] | ||
[[category: Contains Jmol]] | [[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.
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]
- ↑ Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics 133 104101 (2010)
- ↑ Schultz and Kofke EPAPS data
- ↑ 3.0 3.1 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)