Ethane: Difference between revisions
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Carl McBride (talk | contribs) (Started a section on the critical properties.) |
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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>. | |||
==References== | ==References== | ||
<references/> | <references/> | ||
[[category: models]] | [[category: models]] | ||
[[category: Contains Jmol]] | [[category: Contains Jmol]] | ||
Revision as of 10:35, 9 September 2010
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<jmol> <jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>Ethane.pdb</wikiPageContents> </jmolApplet></jmol> |
Ethane.
Models
The NERD parameters are:
Molecule ethane 3.825 3.93 100.6 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].