SklogWiki - Recent changes [en]

Conferences

Noe — Thu, 09 Sep 2010 15:19:59 GMT

2011:

← Older revision		Revision as of 15:19, 9 September 2010
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	====March====		====March====
	*[http://19ectp.cheng.auth.gr 19th European Conference on Thermophysical Properties] August 28 - September 1 2011 Thessaloniki (Greece)		*[http://19ectp.cheng.auth.gr 19th European Conference on Thermophysical Properties] August 28 - September 1 2011 Thessaloniki (Greece)
		+	====September====
		+	*[http://lmc2011.univie.ac.at 8th Liquid Matter Conference] September 6-11, 2011 Wien (Austria)
		+
	==Previous conferences==		==Previous conferences==
	Note: over time it is natural that more and more of these links will become broken.		Note: over time it is natural that more and more of these links will become broken.

Octane

Carl McBride — Thu, 09 Sep 2010 14:31:14 GMT

Corrected external link

← Older revision		Revision as of 14:31, 9 September 2010
Line 4:		Line 4:
	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_5</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_5</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/c8.txt Schultz and Kofke EPAPS data]</ref>.
	==References==		==References==
	<references/>		<references/>

Hexane

Carl McBride — Thu, 09 Sep 2010 14:30:04 GMT

Virial coefficients: Up to B_5 not B_6

← Older revision		Revision as of 14:30, 9 September 2010
Line 4:		Line 4:
	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-UA force field have been tabulated by Schultz and Kofke <ref>[ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-133-004034/c6.txt Schultz and Kofke EPAPS data]</ref>.	+	The virial coefficients [[Second virial coefficient \| <math>B_2</math>]]-<math>B_5</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/c6.txt Schultz and Kofke EPAPS data]</ref>.
		+
	==See also==		==See also==
	*[[Cyclohexane]]		*[[Cyclohexane]]

Octane

Carl McBride — Thu, 09 Sep 2010 14:25:41 GMT

Added virial coefficients section

← Older revision		Revision as of 14:25, 9 September 2010
Line 1:		Line 1:
-	~~{{Stub-general}}~~
	{{Jmol_general\|octane.pdb\|''n''-octane}}		{{Jmol_general\|octane.pdb\|''n''-octane}}
	'''Octane''' is an [[Realistic_models#Alkanes \|alkane]] with the molecular formula C<sub>8</sub>H<sub>18</sub>.		'''Octane''' is an [[Realistic_models#Alkanes \|alkane]] with the molecular formula C<sub>8</sub>H<sub>18</sub>.
	==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_5</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/>

Hexane

Carl McBride — Thu, 09 Sep 2010 14:21:48 GMT

Added virial coefficients section

← Older revision		Revision as of 14:21, 9 September 2010
Line 1:		Line 1:
-	~~{{Stub-general}}~~
	{{Jmol_general\|hexane.pdb\|''n''-hexane}}		{{Jmol_general\|hexane.pdb\|''n''-hexane}}
	'''Hexane''' is an [[Realistic_models#Alkanes \|alkane]] with the molecular formula C<sub>6</sub>H<sub>14</sub>.		'''Hexane''' is an [[Realistic_models#Alkanes \|alkane]] with the molecular formula C<sub>6</sub>H<sub>14</sub>.
	==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/c6.txt Schultz and Kofke EPAPS data]</ref>.
	==See also==		==See also==
	*[[Cyclohexane]]		*[[Cyclohexane]]

Propane

Carl McBride — Thu, 09 Sep 2010 14:20:44 GMT

Virial coefficients: Corrected name of force field

← Older revision		Revision as of 14:20, 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/>

Ethane

Carl McBride — Thu, 09 Sep 2010 14:20:09 GMT

Corrected name of force field

← Older revision		Revision as of 14:20, 9 September 2010
Line 1:		Line 1:
-	~~{{Stub-general}}~~
	{{Jmol_general\|Ethane.pdb\|Ethane}}		{{Jmol_general\|Ethane.pdb\|Ethane}}
	'''Ethane'''.		'''Ethane'''.
Line 13:		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/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]]

Butane

Carl McBride — Thu, 09 Sep 2010 14:19:29 GMT

Added virial coefficients section

← Older revision		Revision as of 14:19, 9 September 2010
Line 1:		Line 1:
-	~~{{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).
Line 16:		Line 15:
	==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/>

Propane

Carl McBride — Thu, 09 Sep 2010 14:17:53 GMT

Added virial coefficients section

← Older revision		Revision as of 14:17, 9 September 2010
Line 1:		Line 1:
-	~~{{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/>

Ethane

Carl McBride — Thu, 09 Sep 2010 14:14:26 GMT

Added virial coefficients section

← Older revision		Revision as of 14:14, 9 September 2010
Line 12:		Line 12:
	==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]]

Methane

Carl McBride — Thu, 09 Sep 2010 14:06:48 GMT

Undo revision 10555 by Carl McBride (talk) Methane was not calculated.

← Older revision		Revision as of 14:06, 9 September 2010
Line 16:		Line 16:
	*[http://dx.doi.org/10.1063/1.439027 David G. Bounds, Michael L. Klein, and G. N. Patey "Molecular dynamics simulation of the plastic phase of solid methane", Journal of Chemical Physics '''72''' pp. 5348-5356 (1980)]		*[http://dx.doi.org/10.1063/1.439027 David G. Bounds, Michael L. Klein, and G. N. Patey "Molecular dynamics simulation of the plastic phase of solid methane", Journal of Chemical Physics '''72''' pp. 5348-5356 (1980)]
	*[http://dx.doi.org/10.1103/PhysRevLett.77.2638 M. H. Müser and B. J. Berne "Path-Integral Monte Carlo Scheme for Rigid Tops: Application to the Quantum Rotator Phase Transition in Solid Methane", Physical Review Letters '''77''' pp. 2638-2641 (1996)]		*[http://dx.doi.org/10.1103/PhysRevLett.77.2638 M. H. Müser and B. J. Berne "Path-Integral Monte Carlo Scheme for Rigid Tops: Application to the Quantum Rotator Phase Transition in Solid Methane", Physical Review Letters '''77''' pp. 2638-2641 (1996)]
-	~~==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/>

Octane

Carl McBride — Thu, 09 Sep 2010 09:39:32 GMT

Started a section on the critical properties.

← Older revision		Revision as of 09:39, 9 September 2010
Line 2:		Line 2:
	{{Jmol_general\|octane.pdb\|''n''-octane}}		{{Jmol_general\|octane.pdb\|''n''-octane}}
	'''Octane''' is an [[Realistic_models#Alkanes \|alkane]] with the molecular formula C<sub>8</sub>H<sub>18</sub>.		'''Octane''' is an [[Realistic_models#Alkanes \|alkane]] with the molecular formula C<sub>8</sub>H<sub>18</sub>.
		+	==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/>

Hexane

Carl McBride — Thu, 09 Sep 2010 09:38:48 GMT

Started a section on the critical properties.

← Older revision		Revision as of 09:38, 9 September 2010
Line 2:		Line 2:
	{{Jmol_general\|hexane.pdb\|''n''-hexane}}		{{Jmol_general\|hexane.pdb\|''n''-hexane}}
	'''Hexane''' is an [[Realistic_models#Alkanes \|alkane]] with the molecular formula C<sub>6</sub>H<sub>14</sub>.		'''Hexane''' is an [[Realistic_models#Alkanes \|alkane]] with the molecular formula C<sub>6</sub>H<sub>14</sub>.
		+	==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>.
	==See also==		==See also==
	*[[Cyclohexane]]		*[[Cyclohexane]]

Butane

Carl McBride — Thu, 09 Sep 2010 09:38:09 GMT

Started a section on the critical properties.

← Older revision		Revision as of 09:38, 9 September 2010
Line 1:		Line 1:
	{{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"
	\|-		\|-
Line 12:		Line 14:
	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/>

Propane

Carl McBride — Thu, 09 Sep 2010 09:37:30 GMT

Started a section on the critical properties.

← Older revision		Revision as of 09:37, 9 September 2010
Line 1:		Line 1:
	{{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"
	\|-		\|-
Line 8:		Line 10:
	\| [[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]]

Ethane

Carl McBride — Thu, 09 Sep 2010 09:35:57 GMT

Started a section on the critical properties.

← Older revision		Revision as of 09:35, 9 September 2010
Line 1:		Line 1:
	{{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"
	\|-		\|-
Line 8:		Line 10:
	\| [[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]]

Methane

Carl McBride — Thu, 09 Sep 2010 09:33:55 GMT

Started a section on the critical properties.

← Older revision		Revision as of 09:33, 9 September 2010
Line 16:		Line 16:
	*[http://dx.doi.org/10.1063/1.439027 David G. Bounds, Michael L. Klein, and G. N. Patey "Molecular dynamics simulation of the plastic phase of solid methane", Journal of Chemical Physics '''72''' pp. 5348-5356 (1980)]		*[http://dx.doi.org/10.1063/1.439027 David G. Bounds, Michael L. Klein, and G. N. Patey "Molecular dynamics simulation of the plastic phase of solid methane", Journal of Chemical Physics '''72''' pp. 5348-5356 (1980)]
	*[http://dx.doi.org/10.1103/PhysRevLett.77.2638 M. H. Müser and B. J. Berne "Path-Integral Monte Carlo Scheme for Rigid Tops: Application to the Quantum Rotator Phase Transition in Solid Methane", Physical Review Letters '''77''' pp. 2638-2641 (1996)]		*[http://dx.doi.org/10.1103/PhysRevLett.77.2638 M. H. Müser and B. J. Berne "Path-Integral Monte Carlo Scheme for Rigid Tops: Application to the Quantum Rotator Phase Transition in Solid Methane", Physical Review Letters '''77''' pp. 2638-2641 (1996)]
-		+	==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/>

User:Ddcampayo/Sandbox

Dduque — Wed, 08 Sep 2010 20:53:41 GMT

← Older revision		Revision as of 20:53, 8 September 2010
Line 8:		Line 8:

	{{popular}}		{{popular}}
		+
		+
		+	<div style="border:1px solid #f3f3ff; padding-left: 0.5em !important; background-color: #f3f3ff; border-width: 0 0 0 1.4em; clear:right; float:right;">
		+	Notation used:
		+	*<math>g(r)</math> is the [[Pair distribution function \| pair distribution function]].
		+	*<math>\Phi(r)</math> is the [[Intermolecular pair potential \| pair potential]] acting between pairs.
		+	*<math>h(1,2)</math> is the [[Total correlation function \| total correlation function]].
		+	*<math>c(1,2)</math> is the [[Direct correlation function \| direct correlation function]].
		+	*<math>\gamma (r)</math> is the [[Indirect correlation function \| indirect]] (or ''series'' or ''chain'') correlation function.
		+	*<math>y(r_{12})</math> is the [[Cavity correlation function \| cavity correlation function]].
		+	*<math>B(r)</math> is the [[ bridge function]].
		+	*<math>\omega(r)</math> is the [[Thermal potential \| thermal potential]].
		+	*<math>f(r)</math> is the [[Mayer f-function]].
		+	</div>

WikiNode

Carl McBride — Wed, 08 Sep 2010 10:16:31 GMT

Changed an external link for an internal link

Buckingham potential

Carl McBride — Tue, 07 Sep 2010 09:01:35 GMT

Added a See also section

← Older revision		Revision as of 09:01, 7 September 2010
Line 6:		Line 6:

	The Buckingham potential describes the exchange repulsion, which originates from the Pauli exclusion principle, by a more realistic exponential function of distance, in contrast to the inverse twelfth power used by the [[Lennard-Jones model \|Lennard-Jones potential]]. However, since the Buckingham potential remains finite even at very small distances, it runs the risk of an un-physical "Buckingham catastrophe" at short range when used in simulations of charged systems. This occurs when the electrostatic attraction artificially overcomes the repulsive barrier. The Lennard-Jones potential is also about 4 times quicker to compute <ref>[http://dx.doi.org/10.1023/A:1007911511862 David N. J. White "A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations", Journal of Computer-Aided Molecular Design '''11''' pp.517-521 (1997)]</ref> and so is more frequently used in [[Computer simulation techniques \| computer simulations]].		The Buckingham potential describes the exchange repulsion, which originates from the Pauli exclusion principle, by a more realistic exponential function of distance, in contrast to the inverse twelfth power used by the [[Lennard-Jones model \|Lennard-Jones potential]]. However, since the Buckingham potential remains finite even at very small distances, it runs the risk of an un-physical "Buckingham catastrophe" at short range when used in simulations of charged systems. This occurs when the electrostatic attraction artificially overcomes the repulsive barrier. The Lennard-Jones potential is also about 4 times quicker to compute <ref>[http://dx.doi.org/10.1023/A:1007911511862 David N. J. White "A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations", Journal of Computer-Aided Molecular Design '''11''' pp.517-521 (1997)]</ref> and so is more frequently used in [[Computer simulation techniques \| computer simulations]].
-		+	==See also==
		+	*[[Exp-6 potential]]
	==References==		==References==
	<references/>		<references/>
	[[category: models]]		[[category: models]]

User:Fr GuidoSarducci

Fr GuidoSarducci — Mon, 06 Sep 2010 16:58:55 GMT

New user account

Exp-6 potential

Carl McBride — Mon, 06 Sep 2010 14:54:58 GMT

References: Added a paper

← Older revision		Revision as of 14:54, 6 September 2010
Line 16:		Line 16:
	<references/>		<references/>
	'''Related reading'''		'''Related reading'''
-	*[http://dx.doi.org/10.1063/1.440106 M. Ross and F. H. Ree "Repulsive forces of simple molecules and mixtures at high density and temperature", Journal of Chemical Physics '''73''' pp. 6146-6152 (1980)]	+	*[http://dx.doi.org/10.1063/1.1840523 Marvin Ross and Berni Alder "Shock Compression of Argon. II. Nonadditive Repulsive Potential", Journal of Chemical Physics '''46''' pp. 4203-4210 (1967)]
		+	*[http://dx.doi.org/10.1063/1.440106 Marvin Ross and F. H. Ree "Repulsive forces of simple molecules and mixtures at high density and temperature", Journal of Chemical Physics '''73''' pp. 6146-6152 (1980)]
	[[category: models]]		[[category: models]]

Lennard-Jones model

Carl McBride — Mon, 06 Sep 2010 14:47:30 GMT

Added mention of the exp-6 potential

← Older revision		Revision as of 14:47, 6 September 2010
Line 5:		Line 5:
	the Lennard-Jones potential frequently forms one of 'building blocks' of many [[force fields]]. It is worth mentioning that the 12-6 Lennard-Jones model is not the		the Lennard-Jones potential frequently forms one of 'building blocks' of many [[force fields]]. It is worth mentioning that the 12-6 Lennard-Jones model is not the
	most faithful representation of the potential energy surface, but rather its use is widespread due to its computational expediency.		most faithful representation of the potential energy surface, but rather its use is widespread due to its computational expediency.
		+	For example, the repulsive term is maybe better described with the [[exp-6 potential]].
	One of the first [[Computer simulation techniques \|computer simulations]] using the Lennard-Jones model was undertaken by Rahman in 1964 <ref>[http://dx.doi.org/10.1103/PhysRev.136.A405 A. Rahman "Correlations in the Motion of Atoms in Liquid Argon", Physical Review '''136''' pp. A405–A411 (1964)]</ref> in a study of liquid [[argon]].		One of the first [[Computer simulation techniques \|computer simulations]] using the Lennard-Jones model was undertaken by Rahman in 1964 <ref>[http://dx.doi.org/10.1103/PhysRev.136.A405 A. Rahman "Correlations in the Motion of Atoms in Liquid Argon", Physical Review '''136''' pp. A405–A411 (1964)]</ref> in a study of liquid [[argon]].
	== Functional form ==		== Functional form ==

Exp-6 potential

Carl McBride — Mon, 06 Sep 2010 14:43:45 GMT

Created page with "The '''exp-6 potential''' is given by (Eq. 1 in <ref>[http://dx.doi.org/10.1063/1.1740026 Edward A. Mason "Transport Properties of Gases Obeying a Modified Buckingham (Exp‐Six)..."

New page

The '''exp-6 potential''' is given by (Eq. 1 in <ref>[http://dx.doi.org/10.1063/1.1740026 Edward A. Mason "Transport Properties of Gases Obeying a Modified Buckingham (Exp‐Six) Potential", Journal of Chemical Physics '''22''' pp. 169-186 (1954)]</ref>):

:<math> \Phi_{12}(r) = \frac{\epsilon}{1-6/\alpha} \left[ \left( \frac{6}{\alpha} \right)
\exp \left[ \alpha \frac{1-r}{\sigma} \right] - \left( \frac{\sigma}{r}\right)^6 \right] </math>

where
* <math>r := |\mathbf{r}_1 - \mathbf{r}_2|</math>
* <math> \Phi_{12}(r) </math> is the [[intermolecular pair potential]] between two particles or ''sites''
* <math> \sigma </math> is the value of <math>r</math> at which <math> \Phi_{12}(r)=0</math>
* <math> \epsilon </math> is the well depth (energy)
* <math>\alpha</math> is the "steepness" of the repulsive energy
==See also==
*[[Buckingham potential]]
*[[Lennard-Jones model]]
==References==
<references/>
'''Related reading'''
*[http://dx.doi.org/10.1063/1.440106 M. Ross and F. H. Ree "Repulsive forces of simple molecules and mixtures at high density and temperature", Journal of Chemical Physics '''73''' pp. 6146-6152 (1980)]
[[category: models]]

Idealised models

Carl McBride — Mon, 06 Sep 2010 12:04:25 GMT

'Soft' models: Added an internal link

← Older revision		Revision as of 12:04, 6 September 2010
Line 71:		Line 71:
	*[[Continuous shouldered well model]]		*[[Continuous shouldered well model]]
	*[[Durian foam bubble model]]		*[[Durian foam bubble model]]
		+	*[[Exp-6 potential]]
	*[[Flexible molecules\|Flexible molecules (intramolecular interactions)]]		*[[Flexible molecules\|Flexible molecules (intramolecular interactions)]]
	*[[Fomin potential]]		*[[Fomin potential]]
Line 96:		Line 97:
	*[[Single site anisotropic soft-core potential]]		*[[Single site anisotropic soft-core potential]]
	*[[Soft sphere potential]]		*[[Soft sphere potential]]
		+
	==Patchy models==		==Patchy models==
	*[[Patchy particles]]		*[[Patchy particles]]

Conferences

Carl McBride — Mon, 06 Sep 2010 09:07:58 GMT

Update w.r.t. date

← Older revision		Revision as of 09:07, 6 September 2010
Line 2:		Line 2:
	===2010===		===2010===
	====September====		====September====
-	*[http://neptuno.unizar.es/events/constraints2010/ Constraints in molecular simulation] September 2-4, 2010 at ZCAM, Zaragoza, (Spain)
	*[http://ergodic.ugr.es/cp 11th Granada Seminar: Foundations of Nonequilibrium Statistical Physics — From Basic Science to Future Challenges] 13-17 September, (2010). La Herradura, Granada (Spain)		*[http://ergodic.ugr.es/cp 11th Granada Seminar: Foundations of Nonequilibrium Statistical Physics — From Basic Science to Future Challenges] 13-17 September, (2010). La Herradura, Granada (Spain)
	*[http://www.ccp5.ac.uk/AGM/agm_2010.shtml CCP5 Annual Meeting 2010] 13-15 September 2010, Sheffield (UK)		*[http://www.ccp5.ac.uk/AGM/agm_2010.shtml CCP5 Annual Meeting 2010] 13-15 September 2010, Sheffield (UK)
Line 177:		Line 176:
	*[http://www.vallico.net/tti/tti.html Quantum Monte Carlo and the CASINO program V] 1st-8th August 2010, Vallico Sotto (Italy)		*[http://www.vallico.net/tti/tti.html Quantum Monte Carlo and the CASINO program V] 1st-8th August 2010, Vallico Sotto (Italy)
	*[http://ipht.cea.fr/Meetings/BegRohu2010/ Concepts and Methods of Statistical Mechanics] 23 August - 4 September 2010 Saint Pierre Quiberon (France)		*[http://ipht.cea.fr/Meetings/BegRohu2010/ Concepts and Methods of Statistical Mechanics] 23 August - 4 September 2010 Saint Pierre Quiberon (France)
-		+	*[http://neptuno.unizar.es/events/constraints2010/ Constraints in molecular simulation] September 2-4, 2010 at ZCAM, Zaragoza, (Spain)


	__NOTOC__		__NOTOC__
	[[category: Miscellaneous]]		[[category: Miscellaneous]]

Researchers and research groups

Carl McBride — Thu, 02 Sep 2010 15:20:32 GMT

Germany: Added Stephan A. Baeurle group

← Older revision		Revision as of 15:20, 2 September 2010
(One intermediate revision not shown)
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	*[http://www2.thphy.uni-duesseldorf.de/~hlowen/ Prof. Dr. Hartmut Löwen] Heinrich-Heine-Universität Düsseldorf		*[http://www2.thphy.uni-duesseldorf.de/~hlowen/ Prof. Dr. Hartmut Löwen] Heinrich-Heine-Universität Düsseldorf
	*[http://www.theochem.ruhr-uni-bochum.de/research/marx/index.en.html Dominik Marx Group] Ruhr-Universitaet Bochum		*[http://www.theochem.ruhr-uni-bochum.de/research/marx/index.en.html Dominik Marx Group] Ruhr-Universitaet Bochum
		+	*[http://www-dick.chemie.uni-regensburg.de/group/stephan_baeurle/ Theory & Computation of Advanced Materials and Sensors] (Dir. Dr. Stephan A. Baeurle) Universität Regensburg

	==Greece==		==Greece==
Line 259:		Line 260:
	*[http://www.ccp5.ac.uk/ Collaborative Computational Project 5 - The Computer Simulation of Condensed Phases]		*[http://www.ccp5.ac.uk/ Collaborative Computational Project 5 - The Computer Simulation of Condensed Phases]
	*[http://www.uwethiele.de/ Uwe Thiele] Loughborough University		*[http://www.uwethiele.de/ Uwe Thiele] Loughborough University
-	*[http://www.soton.ac.uk/~chemphys/jessex/index.html Prof J W Essex Research Group] University of Southampton	+	*[http://www.soton.ac.uk/~chemphys/jessex/index.html Prof. J. W. Essex Research Group] University of Southampton
		+	*[http://azsoftmatter.wordpress.com/ Computational Physics Group] (Dir. Andrei V. Zvelindovsky) University of Central Lancashire

	== United States of America ==		== United States of America ==

Computer simulation techniques

Carl McBride — Thu, 02 Sep 2010 14:47:37 GMT

← Older revision		Revision as of 14:47, 2 September 2010
Line 1:		Line 1:
-	The two predominant '''computer simulation techniques''' used in the ~~simulation of phases~~ of condensed matter are:	+	The two predominant '''computer simulation techniques''' used in the study of soft condensed matter are:
	*[[Molecular dynamics]]		*[[Molecular dynamics]]
	and		and

Carbon disulfide

Carl McBride — Thu, 02 Sep 2010 13:40:56 GMT

Created page with "{{stub-general}} '''Carbon disulfide''' (CS<sub>2</sub>) ==Models== <ref>[http://dx.doi.org/10.1080/00268978100100861 D. J. Tildesley and P. A. Madden "An effective pair potentia..."

New page

{{stub-general}}
'''Carbon disulfide''' (CS<sub>2</sub>)
==Models==
<ref>[http://dx.doi.org/10.1080/00268978100100861 D. J. Tildesley and P. A. Madden "An effective pair potential for liquid carbon disulphide", Molecular Physics '''42''' pp. 1137-1156 (1981)]</ref>
==References==
<references/>
'''Related reading'''
*[http://dx.doi.org/10.1080/00268978300100091 D. J. Tildesley and P. A. Madden "Time correlation functions for a model of liquid carbon disulphide", Molecular Physics '''48''' pp. 129-152 (1983)]
[[category: models]]

Realistic models

Carl McBride — Thu, 02 Sep 2010 13:29:31 GMT

Added an internal link

← Older revision		Revision as of 13:29, 2 September 2010
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	*[[Ammonia]]		*[[Ammonia]]
	*[[Benzene]]		*[[Benzene]]
-	*[[Carbon]]
	*[[C60]]		*[[C60]]
		+	*[[Carbon]]
	*[[Carbon dioxide]]		*[[Carbon dioxide]]
		+	*[[Carbon disulfide]]
	*[[Difluoroethane]]		*[[Difluoroethane]]
	*[[Ethylene glycol]]		*[[Ethylene glycol]]

Idealised models

Carl McBride — Thu, 02 Sep 2010 12:53:17 GMT

Added an internal link

← Older revision		Revision as of 12:53, 2 September 2010
Line 1:		Line 1:
-	'''Idealised models''' usually consist of a simple [[Intermolecular pair potential\|intermolecular pair potential]], whose purpose is often to study underlying physical phenomena, such as generalised [[phase diagrams]] and the study of [[phase transitions]]. It is entirely possible that a number of the models bear little or no resemblance to real molecular fluids.	+	'''Idealised models''' usually consist of a simple [[Intermolecular pair potential\|intermolecular pair potential]], whose purpose is often to study underlying physical phenomena, such as generalised [[phase diagrams]] and the study of [[phase transitions]]. It is entirely possible that a number of the models bear little or no resemblance to [[Realistic models \| real molecular fluids]].
	==Lattice models==		==Lattice models==
	*[[Barker-Fock model]]		*[[Barker-Fock model]]

Ornstein-Zernike relation

Carl McBride — Thu, 02 Sep 2010 12:50:11 GMT

Added an internal link

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	! class="unsortable" \| Wiki name !!class="unsortable" \| field !! class="unsortable" \| notes !! \| page count !! \| [http://arxiv.org/abs/0902.3439 wikiFactor]		! class="unsortable" \| Wiki name !!class="unsortable" \| field !! class="unsortable" \| notes !! \| page count !! \| [http://arxiv.org/abs/0902.3439 wikiFactor]
	\|-		\|-
-	\|[~~http://www.SklogWiki.org/~~ SklogWiki]	+	\|[[Main Page \| SklogWiki]]
	\|[[statistical mechanics]], [[Classical thermodynamics \|thermodynamics]]		\|[[statistical mechanics]], [[Classical thermodynamics \|thermodynamics]]
	\|This wiki		\|This wiki
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	\|[[statistical mechanics]], [[Classical thermodynamics \|thermodynamics]]		\|[[statistical mechanics]], [[Classical thermodynamics \|thermodynamics]]
	\|dedicated to the book "Statistical Mechanics: Algorithms and Computations" by [http://www.lps.ens.fr/~krauth/ Werner Krauth]		\|dedicated to the book "Statistical Mechanics: Algorithms and Computations" by [http://www.lps.ens.fr/~krauth/ Werner Krauth]
-	\|[http://www.smac.lps.ens.fr/index.php/Special:Statistics 61 ]	+	\|[http://www.smac.lps.ens.fr/index.php/Special:Statistics 60 ]
-	\|[http://www.smac.lps.ens.fr/index.php/Special:Popularpages 3]	+	\|[http://www.smac.lps.ens.fr/index.php/Special:Popularpages 4]
	\|-		\|-
	\|[http://www.gromacs.org/ GROMACS wiki]		\|[http://www.gromacs.org/ GROMACS wiki]
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	\|deals with [[GROMACS]], a versatile package to perform [[molecular dynamics]]		\|deals with [[GROMACS]], a versatile package to perform [[molecular dynamics]]
	\|unknown		\|unknown
-	\|[http://www.gromacs.org/Special:Popularpages 11]	+	\|[http://www.gromacs.org/Special:Popularpages 13]
	\|-		\|-
	\|[http://matdl.org/matdlwiki/index.php/Main_Page NSDL MatDL Pathway] including [http://matdl.org/matdlwiki/index.php/softmatter:Main_Page The Soft Matter Wiki]		\|[http://matdl.org/matdlwiki/index.php/Main_Page NSDL MatDL Pathway] including [http://matdl.org/matdlwiki/index.php/softmatter:Main_Page The Soft Matter Wiki]
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	\|computational fluid dynamics		\|computational fluid dynamics
	\|		\|
-	\|[http://www.cfd-online.com/Wiki/Special:Statistics ~~434~~]	+	\|[http://www.cfd-online.com/Wiki/Special:Statistics 433]
-	\|[http://www.cfd-online.com/Wiki/Special:PopularPages 28]	+	\|[http://www.cfd-online.com/Wiki/Special:PopularPages 30]
	\|-		\|-
	\|[http://qwiki.stanford.edu/wiki/Main_Page Qwiki]		\|[http://qwiki.stanford.edu/wiki/Main_Page Qwiki]
	\|quantum mechanics		\|quantum mechanics
-	\|~~devoted to the collective creation of technical content for practising scientists. [http://qwiki.stanford.edu/wiki/Wikis~~ (~~WikiNode~~)]	+	\|(site apparently no longer on-line)
	\|[http://qwiki.stanford.edu/wiki/Special:Statistics 960]		\|[http://qwiki.stanford.edu/wiki/Special:Statistics 960]
	\|[http://qwiki.stanford.edu/wiki/Special:Popularpages 20]		\|[http://qwiki.stanford.edu/wiki/Special:Popularpages 20]
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	\|quantum mechanics		\|quantum mechanics
	\| a free-content WWW resource in quantum information science		\| a free-content WWW resource in quantum information science
-	\|[http://www.quantiki.org/wiki/Special:Statistics ~~219~~]	+	\|[http://www.quantiki.org/wiki/Special:Statistics 221]
-	\|[http://www.quantiki.org/wiki/index.php/Special:PopularPages 12]	+	\|[http://www.quantiki.org/wiki/index.php/Special:PopularPages 13]
	\|-		\|-
	\|[http://www.physics.thetangentbundle.net/wiki/Main_Page The Tangent Bundle]		\|[http://www.physics.thetangentbundle.net/wiki/Main_Page The Tangent Bundle]
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	\|a repository of ideas in physics		\|a repository of ideas in physics
	\|[http://www.physics.thetangentbundle.net/wiki/Special:Statistics 644]		\|[http://www.physics.thetangentbundle.net/wiki/Special:Statistics 644]
-	\|[http://www.physics.thetangentbundle.net/wiki/Special:Popularpages 4]	+	\|[http://www.physics.thetangentbundle.net/wiki/Special:Popularpages 5]
	\|-		\|-
	\|[http://www.plasma-universe.com/index.php/Plasma-Universe.com Plasma-Universe.com]		\|[http://www.plasma-universe.com/index.php/Plasma-Universe.com Plasma-Universe.com]
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	\|chemistry		\|chemistry
	\|an open source science project in chemistry led by the Bradley Laboratory at Drexel University		\|an open source science project in chemistry led by the Bradley Laboratory at Drexel University
-	\|[http://usefulchem.wikispaces.com/space/pagelist ~~491~~]	+	\|[http://usefulchem.wikispaces.com/space/pagelist 492]
	\|[http://usefulchem.wikispaces.com/space/stats/page?orderBy=total&orderDir=desc 1]		\|[http://usefulchem.wikispaces.com/space/stats/page?orderBy=total&orderDir=desc 1]
	\|-		\|-
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	\|chemistry		\|chemistry
	\|Chemistry Department Wiki, Imperial College London (editing restricted to Imperial College users)		\|Chemistry Department Wiki, Imperial College London (editing restricted to Imperial College users)
-	\|[http://www.ch.ic.ac.uk/wiki/index.php/Special:Statistics ~~928~~]	+	\|[http://www.ch.ic.ac.uk/wiki/index.php/Special:Statistics 931]
	\|[http://www.ch.ic.ac.uk/wiki/index.php/Special:Popularpages 10]		\|[http://www.ch.ic.ac.uk/wiki/index.php/Special:Popularpages 10]
	\|-		\|-
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	\|A free 'General Chemistry textbook' (Chemistry department at UC Davis)		\|A free 'General Chemistry textbook' (Chemistry department at UC Davis)
	\| unknown		\| unknown
-	\|[http://chemwiki.ucdavis.edu/Special:Popularpages 8]	+	\|[http://chemwiki.ucdavis.edu/Special:Popularpages 10]
	\|-		\|-
	\|[http://nmrwiki.org NMRWiki]		\|[http://nmrwiki.org NMRWiki]
	\|chemistry		\|chemistry
	\|Magnetic Resonance-themed wiki (NMR,EPR,MRI). ([http://nmrwiki.org/wiki/index.php?title=Scientific_Wiki_Sites wikiNode])		\|Magnetic Resonance-themed wiki (NMR,EPR,MRI). ([http://nmrwiki.org/wiki/index.php?title=Scientific_Wiki_Sites wikiNode])
-	\|[http://nmrwiki.org/wiki/index.php?title=Special:Statistics ~~601~~]	+	\|[http://nmrwiki.org/wiki/index.php?title=Special:Statistics 650]
-	\|[http://nmrwiki.org/wiki/index.php?title=Special:Popularpages 6]	+	\|[http://nmrwiki.org/wiki/index.php?title=Special:Popularpages 7]
	\|-		\|-
	\|[http://www.mathematics.thetangentbundle.net/wiki/Main_Page The Tangent Bundle Mathematics Project]		\|[http://www.mathematics.thetangentbundle.net/wiki/Main_Page The Tangent Bundle Mathematics Project]
Line 88:		Line 88:
	\|a repository of ideas in mathematics		\|a repository of ideas in mathematics
	\|[http://www.mathematics.thetangentbundle.net/wiki/Special:Statistics 264]		\|[http://www.mathematics.thetangentbundle.net/wiki/Special:Statistics 264]
-	\|[http://www.mathematics.thetangentbundle.net/wiki/Special:Popularpages 2]	+	\|[http://www.mathematics.thetangentbundle.net/wiki/Special:Popularpages 3]
	\|-		\|-
	\|[http://www.maths.tcd.ie/~mathsoc/w/index.php?title=Main_Page mathsoc]		\|[http://www.maths.tcd.ie/~mathsoc/w/index.php?title=Main_Page mathsoc]
	\|[[mathematics]]		\|[[mathematics]]
	\|Dublin University Mathematical Society		\|Dublin University Mathematical Society
-	\|[http://www.maths.tcd.ie/~mathsoc/wiki/Special:Statistics ~~121~~]	+	\|[http://www.maths.tcd.ie/~mathsoc/wiki/Special:Statistics 122]
	\|[http://www.maths.tcd.ie/~mathsoc/wiki/Special:Popularpages 10]		\|[http://www.maths.tcd.ie/~mathsoc/wiki/Special:Popularpages 10]
	\|-		\|-
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	\|[[mathematics]]		\|[[mathematics]]
	\|group theory wiki		\|group theory wiki
-	\|[http://groupprops.subwiki.org/wiki/Special:Statistics ~~4135~~]	+	\|[http://groupprops.subwiki.org/wiki/Special:Statistics 4412]
	\|[http://groupprops.subwiki.org/wiki/Special:PopularPages 6]		\|[http://groupprops.subwiki.org/wiki/Special:PopularPages 6]
	\|-		\|-
Line 123:		Line 123:
	\|[[proteins]] and biology		\|[[proteins]] and biology
	\|a community annotated knowledge base of biological molecular structures		\|a community annotated knowledge base of biological molecular structures
-	\|[http://pdbwiki.org/index.php/Special:Statistics ~~62285~~]	+	\|[http://pdbwiki.org/index.php/Special:Statistics 63562]
-	\|[http://pdbwiki.org/index.php/Special:Popularpages 4]	+	\|[http://pdbwiki.org/index.php/Special:Popularpages 5]
	\|-		\|-
	\|[http://openwetware.org/wiki/Main_Page OpenWetWare]		\|[http://openwetware.org/wiki/Main_Page OpenWetWare]
	\|[[proteins]] and biology		\|[[proteins]] and biology
	\|for groups who are working in biology & biological engineering [http://openwetware.org/wiki/Sister_Wiki's (Sister wikis)]		\|for groups who are working in biology & biological engineering [http://openwetware.org/wiki/Sister_Wiki's (Sister wikis)]
-	\|[http://openwetware.org/wiki/Special:Statistics ~~15261~~]	+	\|[http://openwetware.org/wiki/Special:Statistics 16974]
-	\|[http://openwetware.org/wiki/Special:PopularPages 33]	+	\|[http://openwetware.org/wiki/Special:PopularPages 35]
	\|-		\|-
	\|[http://www.yourlabdata.com/ Your Lab Data]		\|[http://www.yourlabdata.com/ Your Lab Data]
Line 141:		Line 141:
	\|[[proteins]] and biology		\|[[proteins]] and biology
	\|a collaborative, 3-dimensional encyclopaedia of proteins and other molecules. ([http://dx.doi.org/10.1186/gb-2008-9-8-r121 Publication in Genome Biology])		\|a collaborative, 3-dimensional encyclopaedia of proteins and other molecules. ([http://dx.doi.org/10.1186/gb-2008-9-8-r121 Publication in Genome Biology])
-	\|[http://www.proteopedia.org/wiki/index.php/Special:Statistics ~~66997~~]	+	\|[http://www.proteopedia.org/wiki/index.php/Special:Statistics 69501]
-	\|[http://www.proteopedia.org/wiki/index.php/Special:Popularpages 8]	+	\|[http://www.proteopedia.org/wiki/index.php/Special:Popularpages 9]
	\|-		\|-
	\|[http://plastics.inwiki.org/Main_Page Plastics Wiki]		\|[http://plastics.inwiki.org/Main_Page Plastics Wiki]
Line 148:		Line 148:
	\|an encyclopaedia of plastic materials. [http://plastics.inwiki.org/Plastics_Wiki:TourBusStop (TourBusStop)]		\|an encyclopaedia of plastic materials. [http://plastics.inwiki.org/Plastics_Wiki:TourBusStop (TourBusStop)]
	\|[http://plastics.inwiki.org/Special:Statistics 1546]		\|[http://plastics.inwiki.org/Special:Statistics 1546]
-	\|[http://plastics.inwiki.org/Special:Popularpages 13]	+	\|[http://plastics.inwiki.org/Special:Popularpages 14]
	\|-		\|-
	\|[http://www.palaeos.org/Main_Page Palaeos.org]		\|[http://www.palaeos.org/Main_Page Palaeos.org]
	\|evolutionary biology		\|evolutionary biology
	\|A multi-authored Encyclopedia on the history of life on Earth		\|A multi-authored Encyclopedia on the history of life on Earth
-	\|[http://www.palaeos.org/Special:Statistics ~~3631~~]	+	\|[http://www.palaeos.org/Special:Statistics 3732]
-	\|[http://www.palaeos.org/Special:PopularPages 13]	+	\|[http://www.palaeos.org/Special:PopularPages 14]
	\|}		\|}

	__NOTOC__		__NOTOC__
	[[category: Miscellaneous]]		[[category: Miscellaneous]]

← Older revision		Revision as of 12:50, 2 September 2010
(One intermediate revision not shown)
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	</div>		</div>

-	The '''Ornstein-Zernike relation''' ~~(OZ)~~ integral equation <ref>L. S. Ornstein and F. Zernike "Accidental deviations of density and opalescence at the critical point of a single substance", Koninklijke Nederlandse Akademie van Wetenschappen Amsterdam Proc. Sec. Sci. '''17''' pp. 793- (1914)</ref> is given by:	+	The '''Ornstein-Zernike relation''' integral equation <ref>L. S. Ornstein and F. Zernike "Accidental deviations of density and opalescence at the critical point of a single substance", Koninklijke Nederlandse Akademie van Wetenschappen Amsterdam Proc. Sec. Sci. '''17''' pp. 793- (1914)</ref> is given by:
	:<math>h=h\left[c\right]</math>		:<math>h=h\left[c\right]</math>
	where <math>h[c]</math> denotes a functional of <math>c</math>. This relation is exact.		where <math>h[c]</math> denotes a functional of <math>c</math>. This relation is exact.
Line 20:		Line 20:
	Because of this <math>h</math> must be determined self-consistently.		Because of this <math>h</math> must be determined self-consistently.
	This need for self-consistency is characteristic of all many-body problems.		This need for self-consistency is characteristic of all many-body problems.
-	(Hansen and McDonald, section 5.2 p. 106) For a system in an external field, the OZ has the form (5.2.7)	+	(Hansen and McDonald, section 5.2 p. 106) For a system in an external field, the Ornstein-Zernike relation has the form (5.2.7)
	:<math>h(1,2) = c(1,2) + \int \rho^{(1)}(3) c(1,3)h(3,2) d3</math>		:<math>h(1,2) = c(1,2) + \int \rho^{(1)}(3) c(1,3)h(3,2) d3</math>
-	If the system is both homogeneous and isotropic, the OZ relation becomes (Eq. 6 of Ref. 1)	+	If the system is both homogeneous and isotropic, the Ornstein-Zernike relation becomes (Eq. 6 of Ref. 1)

	:<math>\gamma ({\mathbf r}) \equiv h({\mathbf r}) - c({\mathbf r}) = \rho \int h({\mathbf r'})~c(\|{\mathbf r} - {\mathbf r'}\|) {\rm d}{\mathbf r'}</math>		:<math>\gamma ({\mathbf r}) \equiv h({\mathbf r}) - c({\mathbf r}) = \rho \int h({\mathbf r'})~c(\|{\mathbf r} - {\mathbf r'}\|) {\rm d}{\mathbf r'}</math>
Line 53:		Line 53:
	where the bold lines connecting root points denote <math>c</math> functions, the blobs denote <math>h</math> functions.		where the bold lines connecting root points denote <math>c</math> functions, the blobs denote <math>h</math> functions.
	An arrow pointing from left to right indicates an uphill path from one root		An arrow pointing from left to right indicates an uphill path from one root
-	point to another. An `uphill path' is a sequence of Mayer bonds passing through increasing	+	point to another. An `uphill path' is a sequence of [[Mayer f-function \|Mayer bonds]] passing through increasing
	particle labels.		particle labels.
-	The OZ relation can be derived by performing a functional differentiation	+	The Ornstein-Zernike relation can be derived by performing a functional differentiation
-	of the grand canonical distribution function ~~(HM check this)~~.	+	of the [[Grand canonical ensemble \|grand canonical]] distribution function.
-	==~~OZ equation~~ in Fourier space==	+	==Ornstein-Zernike relation in Fourier space==
	The Ornstein-Zernike equation may be written in [[Fourier analysis \|Fourier space]] as (<ref>[http://dx.doi.org/10.1063/1.470724 Der-Ming Duh and A. D. J. Haymet "Integral equation theory for uncharged liquids: The Lennard-Jones fluid and the bridge function", Journal of Chemical Physics '''103''' pp. 2625-2633 (1995)]</ref> Eq. 5):		The Ornstein-Zernike equation may be written in [[Fourier analysis \|Fourier space]] as (<ref>[http://dx.doi.org/10.1063/1.470724 Der-Ming Duh and A. D. J. Haymet "Integral equation theory for uncharged liquids: The Lennard-Jones fluid and the bridge function", Journal of Chemical Physics '''103''' pp. 2625-2633 (1995)]</ref> Eq. 5):