Butane: Difference between revisions

Latest revision as of 16:19, 9 September 2010

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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.

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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

[1] Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics 133 104101 (2010)

[2] Schultz and Kofke EPAPS data

[1]

[2]

@@ Line 1: / Line 1: @@
-{{Stub-general}}
 {{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:
 :{| border="1"
 |-
@@ Line 12: / Line 13: @@
 Isobutane is the branched isomer of butane.
 {{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>.
+==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/c4.txt Schultz and Kofke EPAPS data]</ref>.
 ==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)]
+<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)]
+'''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)]
+*[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: Contains Jmol]]