Difference between revisions of "Butane"

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{{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:
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'''Butane''' (C<sub>4</sub>H<sub>10</sub>) (n-butane).  
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==Models==
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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}}
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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>.
 
==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)]
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<references/>
#[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)]
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'''Related reading'''
#[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)]
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*[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/10.1063/1.456491 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/10.1016/0009-2614(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/10.1080/00268979000101141 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/10.1063/1.456490 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/10.1063/1.473993  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/10.1063/1.456491 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/10.1080/00268979000101141 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/10.1063/1.473993  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)]
 
[[category: models]]
 
[[category: models]]
 
[[category: Contains Jmol]]
 
[[category: Contains Jmol]]

Latest revision as of 15:19, 9 September 2010


<jmol>

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

Butane (C4H10) (n-butane).

Models[edit]

The NERD parameters are:

Molecule \sigma_{\mathrm {CH}_3} \sigma_{\mathrm {CH}_2} \epsilon_{\mathrm {CH}_3} \epsilon_{\mathrm {CH}_2}
butane 3.91 \mathrm{\AA} 3.93 \mathrm{\AA} 104.0 K 45.8 K

Isobutane[edit]

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>
Isobutane

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 B_2-B_6 as a function of temperature for the TraPPE-UA force field have been tabulated by Schultz and Kofke [2].

References[edit]

Related reading