Butane: Difference between revisions
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Carl McBride (talk | contribs) (Started a section on the critical properties.) |
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{{Stub-general}} | {{Stub-general}} | ||
{{Jmol_general|butane.pdb|n-butane}} | {{Jmol_general|butane.pdb|n-butane}} | ||
'''Butane''' (C<sub>4</sub>H<sub>10</sub>) (n-butane). The [[NERD]] parameters are: | '''Butane''' (C<sub>4</sub>H<sub>10</sub>) (n-butane). | ||
==Models== | |||
The [[NERD]] parameters are: | |||
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Isobutane is the branched isomer of butane. | Isobutane is the branched isomer of butane. | ||
{{Jmol_general|isobutane.pdb|Isobutane}} | {{Jmol_general|isobutane.pdb|Isobutane}} | ||
==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/> | ||
Revision as of 11:38, 9 September 2010
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<jmol> <jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>butane.pdb</wikiPageContents> </jmolApplet></jmol> |
Butane (C4H10) (n-butane).
Models
The NERD parameters are:
Molecule butane 3.91 3.93 104.0 K 45.8 K
Isobutane
Isobutane is the branched isomer of butane.
<jmol> <jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>isobutane.pdb</wikiPageContents> </jmolApplet></jmol> |
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
- J. -P. Ryckaert and A. Bellemans "Molecular dynamics of liquid n-butane near its boiling point", Chemical Physics Letters 30 pp. 123-125 (1975)
- Gisèle Marechal and Jean-Paul Ryckaert "Atomic versus molecular description of transport properties in polyatomic fluids: n-butane as an illustration", Chemical Physics Letters 101 pp. 548-554 (1983)
- E. Enciso, J. Alonso, N. G. Almarza, and F. J. Bermejo "Statistical mechanics of small chain molecular liquids. I. Conformational properties of modeled n-butane", Journal of Chemical Physics 90 pp. 413-421 (1989)
- E. Enciso, J. Alonso, N. G. Almarza, and F. J. Bermejo "Statistical mechanics of small chain molecular liquids. II. Structure and thermodynamic properties of modeled n-butane liquid", Journal of Chemical Physics 90 pp. 422-430 (1989)
- N. G. Almarza, E. Enciso, J. Alonso, F. J. Bermejo and M. Alvarez "Monte Carlo simulations of liquid n-butane", Molecular Physics 70 pp. 485-504 (1990)
- Norman L. Allinger, Justin T. Fermann, Wesley D. Allen, and Henry F. Schaefer III "The torsional conformations of butane: Definitive energetics from ab initio methods", Journal of Chemical Physics 106 pp. 5143-5150 (1997)