Ethane - Revision history

Carl McBride: /* Surface tension */ Added internal link to the technique used.

2011-02-01T13:02:04Z

Surface tension: Added internal link to the technique used.

← Older revision		Revision as of 15:02, 1 February 2011
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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/c2.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/c2.txt Schultz and Kofke EPAPS data]</ref>.
	==Surface tension==		==Surface tension==
	The [[surface tension]] has been calculated for the [[TraPPE force field \| TraPPE]] and [[OPLS force field \|OPLS]] [[force fields]] <ref name="Benet">[http://dx.doi.org/10.1021/je100578z Jorge Benet, Luis G. MacDowell, and Carlos Menduiña "Liquid−Vapor Phase Equilibria and Surface Tension of Ethane As Predicted by the TraPPE and OPLS Models", Journal of Chemical & Engineering Data '''55''' pp. 5465-5470 (2010)]</ref>.		The [[surface tension]] has been calculated for the [[TraPPE force field \| TraPPE]] and [[OPLS force field \|OPLS]] [[force fields]] <ref name="Benet">[http://dx.doi.org/10.1021/je100578z Jorge Benet, Luis G. MacDowell, and Carlos Menduiña "Liquid−Vapor Phase Equilibria and Surface Tension of Ethane As Predicted by the TraPPE and OPLS Models", Journal of Chemical & Engineering Data '''55''' pp. 5465-5470 (2010)]</ref> using the [[wandering interface method]].

	==Liquid-vapour equilibria==		==Liquid-vapour equilibria==
	The [[Gas-liquid phase transitions \| Liquid-vapour equilibria]] has been calculated for the [[TraPPE force field \| TraPPE]] and [[OPLS force field \|OPLS]] [[force fields]] <ref name="Benet"> </ref>.		The [[Gas-liquid phase transitions \| Liquid-vapour equilibria]] has been calculated for the [[TraPPE force field \| TraPPE]] and [[OPLS force field \|OPLS]] [[force fields]] <ref name="Benet"> </ref>.

Carl McBride: Added models studied

2011-02-01T12:56:46Z

Added models studied

← Older revision		Revision as of 14:56, 1 February 2011
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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/c2.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/c2.txt Schultz and Kofke EPAPS data]</ref>.
	==Surface tension==		==Surface tension==
	<ref>[http://dx.doi.org/10.1021/je100578z Jorge Benet, Luis G. MacDowell, and Carlos Menduiña "Liquid−Vapor Phase Equilibria and Surface Tension of Ethane As Predicted by the TraPPE and OPLS Models", Journal of Chemical & Engineering Data '''55''' pp. 5465-5470 (2010)]</ref>		The [[surface tension]] has been calculated for the [[TraPPE force field \| TraPPE]] and [[OPLS force field \|OPLS]] [[force fields]] <ref name="Benet">[http://dx.doi.org/10.1021/je100578z Jorge Benet, Luis G. MacDowell, and Carlos Menduiña "Liquid−Vapor Phase Equilibria and Surface Tension of Ethane As Predicted by the TraPPE and OPLS Models", Journal of Chemical & Engineering Data '''55''' pp. 5465-5470 (2010)]</ref>.
			==Liquid-vapour equilibria==
			The [[Gas-liquid phase transitions \| Liquid-vapour equilibria]] has been calculated for the [[TraPPE force field \| TraPPE]] and [[OPLS force field \|OPLS]] [[force fields]] <ref name="Benet"> </ref>.
	==References==		==References==
	<references/>		<references/>
	[[category: models]]		[[category: models]]
	[[category: Contains Jmol]]		[[category: Contains Jmol]]

Carl McBride: Added a recent publication

2011-02-01T12:43:58Z

Added a recent publication

← Older revision		Revision as of 14:43, 1 February 2011
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	==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-UA force field have been tabulated by Schultz and Kofke <ref>[ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-133-004034/c2.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/c2.txt Schultz and Kofke EPAPS data]</ref>.
			==Surface tension==
			<ref>[http://dx.doi.org/10.1021/je100578z Jorge Benet, Luis G. MacDowell, and Carlos Menduiña "Liquid−Vapor Phase Equilibria and Surface Tension of Ethane As Predicted by the TraPPE and OPLS Models", Journal of Chemical & Engineering Data '''55''' pp. 5465-5470 (2010)]</ref>
	==References==		==References==
	<references/>		<references/>
	[[category: models]]		[[category: models]]
	[[category: Contains Jmol]]		[[category: Contains Jmol]]

Carl McBride: Corrected name of force field

2010-09-09T14:20:09Z

Corrected name of force field

← Older revision		Revision as of 16:20, 9 September 2010
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	~~{{Stub-general}}~~
	{{Jmol_general\|Ethane.pdb\|Ethane}}		{{Jmol_general\|Ethane.pdb\|Ethane}}
	'''Ethane'''.		'''Ethane'''.
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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>.		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/c2.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/c2.txt Schultz and Kofke EPAPS data]</ref>.
	==References==		==References==
	<references/>		<references/>
	[[category: models]]		[[category: models]]
	[[category: Contains Jmol]]		[[category: Contains Jmol]]

Carl McBride: Added virial coefficients section

2010-09-09T14:14:26Z

Added virial coefficients section

← Older revision		Revision as of 16:14, 9 September 2010
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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 force field have been tabulated by Schultz and Kofke <ref>[ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-133-004034/c2.txt Schultz and Kofke EPAPS data]</ref>.
	==References==		==References==
	<references/>		<references/>
	[[category: models]]		[[category: models]]
	[[category: Contains Jmol]]		[[category: Contains Jmol]]

Carl McBride: Started a section on the critical properties.

2010-09-09T09:35:57Z

Started a section on the critical properties.

← Older revision		Revision as of 11:35, 9 September 2010
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	{{Stub-general}}		{{Stub-general}}
	{{Jmol_general\|Ethane.pdb\|Ethane}}		{{Jmol_general\|Ethane.pdb\|Ethane}}
	'''Ethane'''. The [[NERD]] parameters are:		'''Ethane'''.
			==Models==
			The [[NERD]] parameters are:
	:{\| border="1"		:{\| border="1"
	\|-		\|-
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	\| [[ethane]] \|\| 3.825 <math>\mathrm{\AA}</math> \|\| 3.93 <math>\mathrm{\AA}</math> \|\| 100.6 K		\| [[ethane]] \|\| 3.825 <math>\mathrm{\AA}</math> \|\| 3.93 <math>\mathrm{\AA}</math> \|\| 100.6 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==
	<references/>		<references/>
	[[category: models]]		[[category: models]]
	[[category: Contains Jmol]]		[[category: Contains Jmol]]

Nice and Tidy: Inserted new Jmol template

2009-06-01T10:01:23Z

Inserted new Jmol template

@@ Line 1: / Line 1: @@
 {{Stub-general}}
 '''Ethane'''. The [[NERD]] parameters are:
 :{| border="1"
@@ Line 7: / Line 8: @@
 | [[ethane]] || 3.825 <math>\mathrm{\AA}</math> || 3.93 <math>\mathrm{\AA}</math> || 100.6 K
 |}
 ==References==
 [[category: models]]

Carl McBride: Added NERD parameters table.

2008-07-28T10:52:02Z

Added NERD parameters table.

← Older revision		Revision as of 12:52, 28 July 2008
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	{{Stub-general}}		{{Stub-general}}
	'''Ethane'''		'''Ethane'''. 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>
			\|-
			\| [[ethane]] \|\| 3.825 <math>\mathrm{\AA}</math> \|\| 3.93 <math>\mathrm{\AA}</math> \|\| 100.6 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 12:35, 5 January 2008

2008-01-05T12:35:39Z

← Older revision		Revision as of 14:35, 5 January 2008
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	\|-		\|-
	\|}		\|}
			[[category: Contains Jmol]]
	==References==		==References==
	[[category: models]]		[[category: models]]

Carl McBride at 11:39, 5 January 2008

2008-01-05T11:39:44Z

← Older revision		Revision as of 13:39, 5 January 2008
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			{{Stub-general}}
			'''Ethane'''
	{\|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"
	\|-		\|-
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	<size>200</size>		<size>200</size>
	<color>lightgrey</color>		<color>lightgrey</color>
	<~~uploadedFileContents~~>~~ethane~~.pdb</~~uploadedFileContents~~>		<wikiPageContents>Ethane.pdb</wikiPageContents>
	</jmolApplet>		</jmolApplet>
	</jmol></center>		</jmol></center>
	\|-		\|-
	\| <center>~~Cyclohexane~~</center>		\| <center>Ethane</center>
	\|-		\|-
	\|}		\|}
			==References==
			[[category: models]]