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| {{Jmol_general|butane.pdb|n-butane}} | | {{Stub-general}} |
| '''Butane''' (C<sub>4</sub>H<sub>10</sub>) (n-butane). | | '''Butane''' (C<sub>4</sub>H<sub>10</sub>) (n-butane) |
| ==Models== | | ====Isobutane==== |
| The [[NERD]] parameters are:
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| :{| border="1"
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| |-
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| | 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>
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| |-
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| | [[butane]] || 3.91 <math>\mathrm{\AA}</math> || 3.93 <math>\mathrm{\AA}</math> || 104.0 K
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| || 45.8 K
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| |}
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| ==Isobutane== | |
| Isobutane is the branched isomer of butane. | | Isobutane is the branched isomer of butane. |
| {{Jmol_general|isobutane.pdb|Isobutane}}
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| ==Critical properties==
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| 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>.
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| ==Virial coefficients==
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| 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/c4.txt Schultz and Kofke EPAPS data]</ref>.
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| ==References== | | ==References== |
| <references/>
| | #[http://dx.doi.org/10.1016/0009-2614(75)85513-8 J. -P. Ryckaert and A. Bellemans "Molecular dynamics of liquid n-butane near its boiling point", Chemical Physics Letters '''30''' pp. 123-125 (1975)] |
| '''Related reading'''
| | #[http://dx.doi.org/10.1016/0009-2614(83)87031-6 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)] |
| *[http://dx.doi.org/10.1016/0009-2614(75)85513-8 J. -P. Ryckaert and A. Bellemans "Molecular dynamics of liquid n-butane near its boiling point", Chemical Physics Letters '''30''' pp. 123-125 (1975)]
| | #[http://dx.doi.org/10.1063/1.456490 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)] |
| *[http://dx.doi.org/10.1016/0009-2614(83)87031-6 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)]
| | #[http://dx.doi.org/10.1063/1.456491 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)] |
| *[http://dx.doi.org/10.1063/1.456490 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)]
| | #[http://dx.doi.org/10.1080/00268979000101141 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)] |
| *[http://dx.doi.org/10.1063/1.456491 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)]
| | #[http://dx.doi.org/10.1063/1.473993 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)] |
| *[http://dx.doi.org/10.1080/00268979000101141 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)]
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| *[http://dx.doi.org/10.1063/1.473993 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)]
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| [[category: models]] | | [[category: models]] |
| [[category: Contains Jmol]]
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