Propane - Revision history

Carl McBride: /* References */ Added a recent publication

2017-09-05T09:37:22Z

References: Added a recent publication

← Older revision		Revision as of 11:37, 5 September 2017
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	*[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]		*[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]
	*[http://dx.doi.org/10.1063/1.4978412 Robert Hellmann "Intermolecular potential energy surface and thermophysical properties of propane", Journal of Chemical Physics '''146''' 114304 (2017)]		*[http://dx.doi.org/10.1063/1.4978412 Robert Hellmann "Intermolecular potential energy surface and thermophysical properties of propane", Journal of Chemical Physics '''146''' 114304 (2017)]
			*[http://dx.doi.org/10.1063/1.4998149 Yen-Ching Ho, Yi-Siang Wang, and Sheng D. Chao "Molecular dynamics simulations of fluid cyclopropane with MP2/CBS-fitted intermolecular interaction potentials", Journal of Chemical Physics '''147''' 064507 (2017)]

	[[category: models]]		[[category: models]]
	[[category: Contains Jmol]]		[[category: Contains Jmol]]

Carl McBride: /* References */ Added a recent publication

2017-03-23T15:33:34Z

References: Added a recent publication

← Older revision		Revision as of 17:33, 23 March 2017
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	*[http://dx.doi.org/10.1063/1.469939 W.-N. Shen and P. A. Monson "Solid-fluid equilibrium in a nonlinear hard sphere triatomic model of propane", Journal of Chemical Physics '''103''' pp. 9756-9762 (1995)]		*[http://dx.doi.org/10.1063/1.469939 W.-N. Shen and P. A. Monson "Solid-fluid equilibrium in a nonlinear hard sphere triatomic model of propane", Journal of Chemical Physics '''103''' pp. 9756-9762 (1995)]
	*[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]		*[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]
			*[http://dx.doi.org/10.1063/1.4978412 Robert Hellmann "Intermolecular potential energy surface and thermophysical properties of propane", Journal of Chemical Physics '''146''' 114304 (2017)]

	[[category: models]]		[[category: models]]
	[[category: Contains Jmol]]		[[category: Contains Jmol]]

Carl McBride: Added critical point table

2011-01-12T12:29:21Z

Added critical point table

@@ Line 11: / Line 11: @@
 ==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/c3.txt Schultz and Kofke EPAPS data]</ref>.

Carl McBride: /* Virial coefficients */ Corrected name of force field

2010-09-09T14:20:44Z

Virial coefficients: Corrected name of force field

← Older revision		Revision as of 16:20, 9 September 2010
Line 12:		Line 12:
	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==		==Virial coefficients==
	The virial coefficients [[Second virial coefficient \| <math>B_2</math>]]-<math>B_6</math> as a function of temperature for the TraPPE force field have been tabulated by Schultz and Kofke <ref>[ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-133-004034/c3.txt Schultz and Kofke EPAPS data]</ref>.		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/c3.txt Schultz and Kofke EPAPS data]</ref>.

	==References==		==References==
	<references/>		<references/>

Carl McBride: Added virial coefficients section

2010-09-09T14:17:53Z

Added virial coefficients section

← Older revision		Revision as of 16:17, 9 September 2010
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	~~{{Stub-general}}~~
	{{Jmol_general\|propane.pdb\|Propane}}		{{Jmol_general\|propane.pdb\|Propane}}
	'''Propane''' (C<sub>3</sub>H<sub>8</sub>).		'''Propane''' (C<sub>3</sub>H<sub>8</sub>).
Line 12:		Line 11:
	==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 force field have been tabulated by Schultz and Kofke <ref>[ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-133-004034/c3.txt Schultz and Kofke EPAPS data]</ref>.
	==References==		==References==
	<references/>		<references/>

Carl McBride: Started a section on the critical properties.

2010-09-09T09:37:30Z

Started a section on the critical properties.

← Older revision		Revision as of 11:37, 9 September 2010
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	{{Stub-general}}		{{Stub-general}}
	{{Jmol_general\|propane.pdb\|Propane}}		{{Jmol_general\|propane.pdb\|Propane}}
	'''Propane''' (C<sub>3</sub>H<sub>8</sub>). The [[NERD]] parameters are:		'''Propane''' (C<sub>3</sub>H<sub>8</sub>).
			==Models==
			The [[NERD]] parameters are:
	:{\| border="1"		:{\| border="1"
	\|-		\|-
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	\| [[propane]] \|\| 3.857 <math>\mathrm{\AA}</math> \|\| 3.93 <math>\mathrm{\AA}</math> \|\| 102.6 K \|\| 45.8 K		\| [[propane]] \|\| 3.857 <math>\mathrm{\AA}</math> \|\| 3.93 <math>\mathrm{\AA}</math> \|\| 102.6 K \|\| 45.8 K
	\|}		\|}
			==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==
	#[http://dx.doi.org/10.1080/00268978800101181 Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics '''65''' pp. 475-486 (1988)]		<references/>
	#[http://dx.doi.org/10.1063/1.454894 Sumnesh Gupta, Jia-an Yang and Neil R. Kestner "Computer modeling of liquid propane using three-site potential models", Journal of Chemical Physics '''89''' pp. 3733-3741 (1988)]		'''Related reading'''
	#[http://dx.doi.org/10.1063/1.456853 Søren Toxvaerd "Molecular dynamics calculation of the equation of state of liquid propane", Journal of Chemical Physics '''91''' pp. 3716-3720 (1989)]		*[http://dx.doi.org/10.1080/00268978800101181 Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics '''65''' pp. 475-486 (1988)]
	#[http://dx.doi.org/10.1063/1.459295 Carlos Vega and Santiago Lago "Molecular dynamics study of propane using two simple potential models", Journal of Chemical Physics '''93''' pp. 8171-8179 (1990)]		*[http://dx.doi.org/10.1063/1.454894 Sumnesh Gupta, Jia-an Yang and Neil R. Kestner "Computer modeling of liquid propane using three-site potential models", Journal of Chemical Physics '''89''' pp. 3733-3741 (1988)]
	#[http://dx.doi.org/10.1063/1.469939 W.-N. Shen and P. A. Monson "Solid-fluid equilibrium in a nonlinear hard sphere triatomic model of propane", Journal of Chemical Physics '''103''' pp. 9756-9762 (1995)]		*[http://dx.doi.org/10.1063/1.456853 Søren Toxvaerd "Molecular dynamics calculation of the equation of state of liquid propane", Journal of Chemical Physics '''91''' pp. 3716-3720 (1989)]
	#[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]		*[http://dx.doi.org/10.1063/1.459295 Carlos Vega and Santiago Lago "Molecular dynamics study of propane using two simple potential models", Journal of Chemical Physics '''93''' pp. 8171-8179 (1990)]
			*[http://dx.doi.org/10.1063/1.469939 W.-N. Shen and P. A. Monson "Solid-fluid equilibrium in a nonlinear hard sphere triatomic model of propane", Journal of Chemical Physics '''103''' pp. 9756-9762 (1995)]
			*[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]
	[[category: models]]		[[category: models]]
	[[category: Contains Jmol]]		[[category: Contains Jmol]]

Nice and Tidy: Inserted new Jmol template.

2009-06-01T10:08:32Z

Inserted new Jmol template.

← Older revision		Revision as of 12:08, 1 June 2009
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	{{Stub-general}}		{{Stub-general}}
			{{Jmol_general\|propane.pdb\|Propane}}
	'''Propane''' (C<sub>3</sub>H<sub>8</sub>). The [[NERD]] parameters are:		'''Propane''' (C<sub>3</sub>H<sub>8</sub>). The [[NERD]] parameters are:
	:{\| border="1"		:{\| 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>		\| 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>

	\|-		\|-
	\| [[propane]] \|\| 3.857 <math>\mathrm{\AA}</math> \|\| 3.93 <math>\mathrm{\AA}</math> \|\| 102.6 K \|\| 45.8 K		\| [[propane]] \|\| 3.857 <math>\mathrm{\AA}</math> \|\| 3.93 <math>\mathrm{\AA}</math> \|\| 102.6 K \|\| 45.8 K
	\|}		\|}
	{\|name="userboxes" id="userboxes" style="margin-left: 1em; margin-bottom: 0.5em; width: 170px; border: {{{bordercolor\|#99B3FF}}} solid 1px; background-color: {{{backgroundcolor\|#FFFFFF}}}; {{{extra-css\|}}}" align="right"
	\|-
	~~\|<center>~~
	~~<jmol>~~
	~~<jmolApplet>~~
	~~<script>set spin X 10; spin on</script>~~
	~~<size>200</size>~~
	~~<color>lightgrey</color>~~
	~~<wikiPageContents>propane.pdb</wikiPageContents>~~
	~~</jmolApplet>~~
	~~</jmol></center>~~
	\|-
	~~\| <center>Propane</center>~~
	\|-
	\|}
	~~[[category: Contains Jmol]]~~

	==References==		==References==
	#[http://dx.doi.org/10.1080/00268978800101181 Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics '''65''' pp. 475-486 (1988)]		#[http://dx.doi.org/10.1080/00268978800101181 Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics '''65''' pp. 475-486 (1988)]
Line 33:		Line 16:
	#[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]		#[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]
	[[category: models]]		[[category: models]]
			[[category: Contains Jmol]]

Carl McBride: Added a reference

2008-07-28T11:12:21Z

Added a reference

← Older revision		Revision as of 13:12, 28 July 2008
Line 31:		Line 31:
	#[http://dx.doi.org/10.1063/1.459295 Carlos Vega and Santiago Lago "Molecular dynamics study of propane using two simple potential models", Journal of Chemical Physics '''93''' pp. 8171-8179 (1990)]		#[http://dx.doi.org/10.1063/1.459295 Carlos Vega and Santiago Lago "Molecular dynamics study of propane using two simple potential models", Journal of Chemical Physics '''93''' pp. 8171-8179 (1990)]
	#[http://dx.doi.org/10.1063/1.469939 W.-N. Shen and P. A. Monson "Solid-fluid equilibrium in a nonlinear hard sphere triatomic model of propane", Journal of Chemical Physics '''103''' pp. 9756-9762 (1995)]		#[http://dx.doi.org/10.1063/1.469939 W.-N. Shen and P. A. Monson "Solid-fluid equilibrium in a nonlinear hard sphere triatomic model of propane", Journal of Chemical Physics '''103''' pp. 9756-9762 (1995)]
			#[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]
	[[category: models]]		[[category: models]]

Carl McBride: Added NERD parameters table.

2008-07-28T10:57:09Z

Added NERD parameters table.

← Older revision		Revision as of 12:57, 28 July 2008
Line 1:		Line 1:
	{{Stub-general}}		{{Stub-general}}
	'''Propane''' (C<sub>3</sub>H<sub>8</sub>)		'''Propane''' (C<sub>3</sub>H<sub>8</sub>). 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>

			\|-
			\| [[propane]] \|\| 3.857 <math>\mathrm{\AA}</math> \|\| 3.93 <math>\mathrm{\AA}</math> \|\| 102.6 K \|\| 45.8 K
			\|}
	{\|name="userboxes" id="userboxes" style="margin-left: 1em; margin-bottom: 0.5em; width: 170px; border: {{{bordercolor\|#99B3FF}}} solid 1px; background-color: {{{backgroundcolor\|#FFFFFF}}}; {{{extra-css\|}}}" align="right"		{\|name="userboxes" id="userboxes" style="margin-left: 1em; margin-bottom: 0.5em; width: 170px; border: {{{bordercolor\|#99B3FF}}} solid 1px; background-color: {{{backgroundcolor\|#FFFFFF}}}; {{{extra-css\|}}}" align="right"
	\|-		\|-

Carl McBride at 12:40, 5 January 2008

2008-01-05T12:40:31Z

@@ Line 1: / Line 1: @@
 {{Stub-general}}
 '''Propane''' (C<sub>3</sub>H<sub>8</sub>)
 ==References==
 #[http://dx.doi.org/10.1080/00268978800101181 Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics '''65''' pp. 475-486 (1988)]