Butane - Revision history

Carl McBride: Added virial coefficients section

2010-09-09T14:19:29Z

Added virial coefficients section

← Older revision		Revision as of 16:19, 9 September 2010
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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).		'''Butane''' (C<sub>4</sub>H<sub>10</sub>) (n-butane).
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	==Critical properties==		==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>.		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==		==References==
	<references/>		<references/>

Carl McBride: Started a section on the critical properties.

2010-09-09T09:38:09Z

Started a section on the critical properties.

← Older revision		Revision as of 11:38, 9 September 2010
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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:
	:{\| border="1"		:{\| border="1"
	\|-		\|-
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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/>

Carl McBride: Slight tidy.

2010-02-10T16:25:20Z

Slight tidy.

← Older revision		Revision as of 18:25, 10 February 2010
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	{{Jmol_general\|isobutane.pdb\|Isobutane}}		{{Jmol_general\|isobutane.pdb\|Isobutane}}
	==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)]		<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: models]]
	[[category: Contains Jmol]]		[[category: Contains Jmol]]

Nice and Tidy: Inserted new Jmol template.

2009-06-01T09:46:57Z

Inserted new Jmol template.

@@ Line 1: / Line 1: @@
 {{Stub-general}}
 '''Butane''' (C<sub>4</sub>H<sub>10</sub>) (n-butane). The [[NERD]] parameters are:
 :{| border="1"
@@ Line 8: / Line 9: @@
 || 45.8 K
 |}
 ==Isobutane==
 Isobutane is the branched isomer of butane.
+{{Jmol_general|isobutane.pdb|Isobutane}}
 ==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)]
@@ Line 53: / Line 20: @@
 #[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]]

Carl McBride: Added NERD parameters table.

2008-07-28T10:58:59Z

Added NERD parameters table.

← Older revision		Revision as of 12:58, 28 July 2008
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	{{Stub-general}}		{{Stub-general}}
	'''Butane''' (C<sub>4</sub>H<sub>10</sub>) (n-butane)		'''Butane''' (C<sub>4</sub>H<sub>10</sub>) (n-butane). The [[NERD]] parameters are:
			:{\| border="1"
			\|-
			\| 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>
			\|-
			\| [[butane]] \|\| 3.91 <math>\mathrm{\AA}</math> \|\| 3.93 <math>\mathrm{\AA}</math> \|\| 104.0 K
			\|\| 45.8 K
			\|}

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Carl McBride at 12:57, 5 January 2008

2008-01-05T12:57:57Z

@@ Line 1: / Line 1: @@
 {{Stub-general}}
 '''Butane''' (C<sub>4</sub>H<sub>10</sub>) (n-butane)
-====Isobutane====
 Isobutane is the branched isomer of butane.
 ==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)]

Carl McBride: New page: {{Stub-general}} '''Butane''' (C₄H₁₀) (n-butane) ====Isobutane==== Isobutane is the branched isomer of butane. ==References== #[http://dx.doi.org/10.1016/0009-2614(75...

2008-01-02T10:26:07Z

New page: {{Stub-general}} '''Butane''' (C4H10) (n-butane) ====Isobutane==== Isobutane is the branched isomer of butane. ==References== #[http://dx.doi.org/10.1016/0009-2614(75...

New page

{{Stub-general}}
'''Butane''' (C4H10) (n-butane)
====Isobutane====
Isobutane is the branched isomer of butane.
==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)]
#[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/10.1063/1.456490 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/10.1063/1.456491 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]]