SPC/E model of water - Revision history

Oliveirajs at 15:10, 23 November 2023

2023-11-23T15:10:55Z

← Older revision		Revision as of 17:10, 23 November 2023
Line 30:		Line 30:
	Recent simulations have demonstrated the existence of [[Plastic crystals \| plastic crystal]] phases for the SPC/E model.		Recent simulations have demonstrated the existence of [[Plastic crystals \| plastic crystal]] phases for the SPC/E model.
	<ref>[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]</ref>		<ref>[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]</ref>
	<ref>[https://doi.org/10.1021/acs.jpcb.1c05053 I. Skarmoutsos, A. Henao, J.Samios and E. Guardia "On the Different Faces of the Supercritical Phase of Water at a Near-Critical Temperature: Pressure-Induced Structural Transitions Ranging from a Gaslike Fluid to a Plastic Crystal Polymorph", Journal of Physical Chemistry B '''125''' 10260 (2022)]</ref>		<ref>[https://doi.org/10.1021/acs.jpcb.1c05053 I. Skarmoutsos, A. Henao, J. Samios and E. Guardia "On the Different Faces of the Supercritical Phase of Water at a Near-Critical Temperature: Pressure-Induced Structural Transitions Ranging from a Gaslike Fluid to a Plastic Crystal Polymorph", Journal of Physical Chemistry B '''125''' 10260 (2022)]</ref>
	==Shear viscosity==		==Shear viscosity==
	The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>).		The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>).

Oliveirajs at 15:10, 23 November 2023

2023-11-23T15:10:19Z

← Older revision		Revision as of 17:10, 23 November 2023
Line 30:		Line 30:
	Recent simulations have demonstrated the existence of [[Plastic crystals \| plastic crystal]] phases for the SPC/E model.		Recent simulations have demonstrated the existence of [[Plastic crystals \| plastic crystal]] phases for the SPC/E model.
	<ref>[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]</ref>		<ref>[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]</ref>
			<ref>[https://doi.org/10.1021/acs.jpcb.1c05053 I. Skarmoutsos, A. Henao, J.Samios and E. Guardia "On the Different Faces of the Supercritical Phase of Water at a Near-Critical Temperature: Pressure-Induced Structural Transitions Ranging from a Gaslike Fluid to a Plastic Crystal Polymorph", Journal of Physical Chemistry B '''125''' 10260 (2022)]</ref>
	==Shear viscosity==		==Shear viscosity==
	The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>).		The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>).

Carl McBride: Added magnitude symbols to the H charge (thanks to Jeffcomer)

2015-02-04T13:30:27Z

Added magnitude symbols to the H charge (thanks to Jeffcomer)

← Older revision		Revision as of 15:30, 4 February 2015
Line 19:		Line 19:
	\| <math>q_{\mathrm{O}}</math> \|\| <math>-0.8476 e</math>		\| <math>q_{\mathrm{O}}</math> \|\| <math>-0.8476 e</math>
	\|-		\|-
	\| <math>q_{\mathrm{H}}</math> \|\| <math>q_{\mathrm{O}}/2</math> (charge neutrality)		\| <math>q_{\mathrm{H}}</math> \|\| <math>\|q_{\mathrm{O}}\|/2</math> (charge neutrality)
	\|}		\|}
	The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I).		The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I).

Carl McBride: Reverted edits by Jeffcomer (talk) to last revision by Carl McBride

2014-12-29T14:30:38Z

Reverted edits by Jeffcomer (talk) to last revision by Carl McBride

← Older revision		Revision as of 16:30, 29 December 2014
Line 1:		Line 1:
	{{Stub-water}}		{{Stub-water}}
	The '''SPC/E''' (extended simple point charge model) ~~UNIQ07be08afbd145544~~-ref~~-0000002B-QINU~~		The '''SPC/E''' (extended simple point charge model) <ref>[http://dx.doi.org/10.1021/j100308a038 H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma "The missing term in effective pair potentials", Journal of Physical Chemistry '''91''' pp. 6269 - 6271 (1987)]</ref>
	~~UNIQ07be08afbd145544~~-ref~~-0000002C-QINU~~ is a slight reparameterisation of the [[SPC]] model of [[water]], with a modified value for ~~UNIQ07be08afbd145544-~~math~~-0000002D-QINU~~.		<ref>[http://dx.doi.org/10.1063/1.2841127 Swaroop Chatterjee, Pablo G. Debenedetti, Frank H. Stillinger, and Ruth M. Lynden-Bell "A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models", Journal of Chemical Physics '''128''' 124511 (2008)]</ref> is a slight reparameterisation of the [[SPC]] model of [[water]], with a modified value for <math>q_{\mathrm{O}}</math>.
	The molecule is modelled as		The molecule is modelled as
	a rigid isosceles triangle, having charges situated on each of the three atoms. Apart from Coulombic interactions, the molecules interact via long-range [[Lennard-Jones model \| Lennard-Jones]] sites, situated on the oxygen atoms. The parameters are as follows:		a rigid isosceles triangle, having charges situated on each of the three atoms. Apart from Coulombic interactions, the molecules interact via long-range [[Lennard-Jones model \| Lennard-Jones]] sites, situated on the oxygen atoms. The parameters are as follows:
Line 9:		Line 9:
	\| parameter \|\| value		\| parameter \|\| value
	\|-		\|-
	\| ~~UNIQ07be08afbd145544-~~math~~-0000002E-QINU~~ \|\| ~~UNIQ07be08afbd145544-~~math~~-0000002F-QINU~~ Å		\| <math>\sigma</math> \|\| <math> 3.166 </math> Å
	\|-		\|-
	\| ~~UNIQ07be08afbd145544-~~math~~-00000030-QINU~~ \|\| ~~UNIQ07be08afbd145544-~~math~~-00000031-QINU~~ kJ mol<sup>-1</sup>		\| <math>\epsilon</math> \|\| <math>0.650</math> kJ mol<sup>-1</sup>
	\|-		\|-
	\| ~~UNIQ07be08afbd145544-~~math~~-00000032-QINU~~ \|\| ~~UNIQ07be08afbd145544-~~math~~-00000033-QINU~~ Å		\| <math>r_\mathrm{OH}</math> \|\| <math>1.000</math> Å
	\|-		\|-
	\| ~~UNIQ07be08afbd145544-~~math~~-00000034-QINU~~ \|\| ~~UNIQ07be08afbd145544-~~math~~-00000035-QINU~~		\| <math>\angle_\mathrm{HOH}</math> \|\| <math>109.47^{\circ}</math>
	\|-		\|-
	\| ~~UNIQ07be08afbd145544-~~math~~-00000036-QINU~~ \|\| ~~UNIQ07be08afbd145544~~-math~~-00000037-QINU~~		\| <math>q_{\mathrm{O}}</math> \|\| <math>-0.8476 e</math>
	\|-		\|-
	\| ~~UNIQ07be08afbd145544-~~math~~-00000038-QINU~~ \|\| ~~UNIQ07be08afbd145544-~~math~~-00000039-QINU~~ (charge neutrality)		\| <math>q_{\mathrm{H}}</math> \|\| <math>q_{\mathrm{O}}/2</math> (charge neutrality)
	\|}		\|}
	The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I).		The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I).
	==Surface tension==		==Surface tension==
	The [[surface tension]] has been studied for the SPC/E model by Vega and Miguel		The [[surface tension]] has been studied for the SPC/E model by Vega and Miguel
	~~UNIQ07be08afbd145544~~-ref~~-0000003A-QINU~~		<ref>[http://dx.doi.org/10.1063/1.2715577 C. Vega and E. de Miguel "Surface tension of the most popular models of water by using the test-area simulation method", Journal of Chemical Physics '''126''' 154707 (2007)]</ref>
	==Phase diagram==		==Phase diagram==
	[[Image:SPC_E_phase_diagram.png\|right\|400px]]		[[Image:SPC_E_phase_diagram.png\|right\|400px]]
	===Plastic crystal phases===		===Plastic crystal phases===
	Recent simulations have demonstrated the existence of [[Plastic crystals \| plastic crystal]] phases for the SPC/E model.		Recent simulations have demonstrated the existence of [[Plastic crystals \| plastic crystal]] phases for the SPC/E model.
	~~UNIQ07be08afbd145544-~~ref~~-0000003B-QINU~~		<ref>[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]</ref>
	==Shear viscosity==		==Shear viscosity==
	The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar ~~UNIQ07be08afbd145544-~~ref~~-0000003C-QINU~~ (experimental value 0.896 mPa.s ~~UNIQ07be08afbd145544~~-ref~~-0000003D-QINU~~).		The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>).

	==Thermal conductivity==		==Thermal conductivity==
	[[Thermal conductivity]] ~~UNIQ07be08afbd145544-~~ref~~-0000003E-QINU~~.		[[Thermal conductivity]] <ref>[http://dx.doi.org/10.1063/1.4739855 Frank Römer, Anders Lervik, and Fernando Bresme "Nonequilibrium molecular dynamics simulations of the thermal conductivity of water: A systematic investigation of the SPC/E and TIP4P/2005 models", Journal of Chemical Physics '''137''' 074503 (2012)]</ref>.

	==References==		==References==
	~~UNIQ07be08afbd145544-~~references~~-0000003F-QINU~~		<references/>
	;Related reading		;Related reading
	*[http://dx.doi.org/10.1063/1.3548869 Péter T. Kiss and András Baranyai "Sources of the deficiencies in the popular SPC/E and TIP3P models of water", Journal of Chemical Physics '''134''' 054106 (2011)]		*[http://dx.doi.org/10.1063/1.3548869 Péter T. Kiss and András Baranyai "Sources of the deficiencies in the popular SPC/E and TIP3P models of water", Journal of Chemical Physics '''134''' 054106 (2011)]
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Jeffcomer: Undo revision 14452 by Jeffcomer (talk)

2014-12-24T17:06:44Z

Undo revision 14452 by Jeffcomer (talk)

← Older revision		Revision as of 19:06, 24 December 2014
Line 1:		Line 1:
	{{Stub-water}}		{{Stub-water}}
	The '''SPC/E''' (extended simple point charge model) ~~UNIQ11bf423f66a234ea~~-ref-0000002B-QINU		The '''SPC/E''' (extended simple point charge model) UNIQ07be08afbd145544-ref-0000002B-QINU
	~~UNIQ11bf423f66a234ea~~-ref-0000002C-QINU is a slight reparameterisation of the [[SPC]] model of [[water]], with a modified value for ~~UNIQ11bf423f66a234ea~~-math-0000002D-QINU.		UNIQ07be08afbd145544-ref-0000002C-QINU is a slight reparameterisation of the [[SPC]] model of [[water]], with a modified value for UNIQ07be08afbd145544-math-0000002D-QINU.
	The molecule is modelled as		The molecule is modelled as
	a rigid isosceles triangle, having charges situated on each of the three atoms. Apart from Coulombic interactions, the molecules interact via long-range [[Lennard-Jones model \| Lennard-Jones]] sites, situated on the oxygen atoms. The parameters are as follows:		a rigid isosceles triangle, having charges situated on each of the three atoms. Apart from Coulombic interactions, the molecules interact via long-range [[Lennard-Jones model \| Lennard-Jones]] sites, situated on the oxygen atoms. The parameters are as follows:
Line 9:		Line 9:
	\| parameter \|\| value		\| parameter \|\| value
	\|-		\|-
	\| ~~UNIQ11bf423f66a234ea~~-math-0000002E-QINU \|\| ~~UNIQ11bf423f66a234ea~~-math-0000002F-QINU Å		\| UNIQ07be08afbd145544-math-0000002E-QINU \|\| UNIQ07be08afbd145544-math-0000002F-QINU Å
	\|-		\|-
	\| ~~UNIQ11bf423f66a234ea~~-math-00000030-QINU \|\| ~~UNIQ11bf423f66a234ea~~-math-00000031-QINU kJ mol<sup>-1</sup>		\| UNIQ07be08afbd145544-math-00000030-QINU \|\| UNIQ07be08afbd145544-math-00000031-QINU kJ mol<sup>-1</sup>
	\|-		\|-
	\| ~~UNIQ11bf423f66a234ea~~-math-00000032-QINU \|\| ~~UNIQ11bf423f66a234ea~~-math-00000033-QINU Å		\| UNIQ07be08afbd145544-math-00000032-QINU \|\| UNIQ07be08afbd145544-math-00000033-QINU Å
	\|-		\|-
	\| ~~UNIQ11bf423f66a234ea~~-math-00000034-QINU \|\| ~~UNIQ11bf423f66a234ea~~-math-00000035-QINU		\| UNIQ07be08afbd145544-math-00000034-QINU \|\| UNIQ07be08afbd145544-math-00000035-QINU
	\|-		\|-
	\| ~~UNIQ11bf423f66a234ea~~-math-00000036-QINU \|\| ~~UNIQ11bf423f66a234ea~~-math-00000037-QINU		\| UNIQ07be08afbd145544-math-00000036-QINU \|\| UNIQ07be08afbd145544-math-00000037-QINU
	\|-		\|-
	\| ~~UNIQ11bf423f66a234ea~~-math-00000038-QINU \|\| ~~UNIQ11bf423f66a234ea~~-math-00000039-QINU (charge neutrality)		\| UNIQ07be08afbd145544-math-00000038-QINU \|\| UNIQ07be08afbd145544-math-00000039-QINU (charge neutrality)
	\|}		\|}
	The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I).		The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I).
	==Surface tension==		==Surface tension==
	The [[surface tension]] has been studied for the SPC/E model by Vega and Miguel		The [[surface tension]] has been studied for the SPC/E model by Vega and Miguel
	~~UNIQ11bf423f66a234ea~~-ref-0000003A-QINU		UNIQ07be08afbd145544-ref-0000003A-QINU
	==Phase diagram==		==Phase diagram==
	[[Image:SPC_E_phase_diagram.png\|right\|400px]]		[[Image:SPC_E_phase_diagram.png\|right\|400px]]
	===Plastic crystal phases===		===Plastic crystal phases===
	Recent simulations have demonstrated the existence of [[Plastic crystals \| plastic crystal]] phases for the SPC/E model.		Recent simulations have demonstrated the existence of [[Plastic crystals \| plastic crystal]] phases for the SPC/E model.
	~~UNIQ11bf423f66a234ea~~-ref-0000003B-QINU		UNIQ07be08afbd145544-ref-0000003B-QINU
	==Shear viscosity==		==Shear viscosity==
	The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar ~~UNIQ11bf423f66a234ea~~-ref-0000003C-QINU (experimental value 0.896 mPa.s ~~UNIQ11bf423f66a234ea~~-ref-0000003D-QINU).		The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar UNIQ07be08afbd145544-ref-0000003C-QINU (experimental value 0.896 mPa.s UNIQ07be08afbd145544-ref-0000003D-QINU).

	==Thermal conductivity==		==Thermal conductivity==
	[[Thermal conductivity]] ~~UNIQ11bf423f66a234ea~~-ref-0000003E-QINU.		[[Thermal conductivity]] UNIQ07be08afbd145544-ref-0000003E-QINU.

	==References==		==References==
	~~UNIQ11bf423f66a234ea~~-references-0000003F-QINU		UNIQ07be08afbd145544-references-0000003F-QINU
	;Related reading		;Related reading
	*[http://dx.doi.org/10.1063/1.3548869 Péter T. Kiss and András Baranyai "Sources of the deficiencies in the popular SPC/E and TIP3P models of water", Journal of Chemical Physics '''134''' 054106 (2011)]		*[http://dx.doi.org/10.1063/1.3548869 Péter T. Kiss and András Baranyai "Sources of the deficiencies in the popular SPC/E and TIP3P models of water", Journal of Chemical Physics '''134''' 054106 (2011)]
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Jeffcomer: Need minus sign for charge neutrality

2014-12-24T16:04:49Z

Need minus sign for charge neutrality

← Older revision		Revision as of 18:04, 24 December 2014
Line 1:		Line 1:
	{{Stub-water}}		{{Stub-water}}
	The '''SPC/E''' (extended simple point charge model) <ref~~>[http://dx.doi.org/10.1021/j100308a038 H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma "The missing term in effective pair potentials", Journal of Physical Chemistry '''91''' pp. 6269~~ - ~~6271 (1987)]</ref>~~		The '''SPC/E''' (extended simple point charge model) UNIQ11bf423f66a234ea-ref-0000002B-QINU
	<ref~~>[http://dx.doi.org/10.1063/1.2841127 Swaroop Chatterjee, Pablo G. Debenedetti, Frank H. Stillinger, and Ruth M. Lynden~~-~~Bell "A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models", Journal of Chemical Physics '''128''' 124511 (2008)]</ref>~~ is a slight reparameterisation of the [[SPC]] model of [[water]], with a modified value for <math~~>q_{\mathrm{O}}</math>~~.		UNIQ11bf423f66a234ea-ref-0000002C-QINU is a slight reparameterisation of the [[SPC]] model of [[water]], with a modified value for UNIQ11bf423f66a234ea-math-0000002D-QINU.
	The molecule is modelled as		The molecule is modelled as
	a rigid isosceles triangle, having charges situated on each of the three atoms. Apart from Coulombic interactions, the molecules interact via long-range [[Lennard-Jones model \| Lennard-Jones]] sites, situated on the oxygen atoms. The parameters are as follows:		a rigid isosceles triangle, having charges situated on each of the three atoms. Apart from Coulombic interactions, the molecules interact via long-range [[Lennard-Jones model \| Lennard-Jones]] sites, situated on the oxygen atoms. The parameters are as follows:
Line 9:		Line 9:
	\| parameter \|\| value		\| parameter \|\| value
	\|-		\|-
	\| <math~~>\sigma</math>~~ \|\| ~~<math> 3.166 </~~math> Å		\| UNIQ11bf423f66a234ea-math-0000002E-QINU \|\| UNIQ11bf423f66a234ea-math-0000002F-QINU Å
	\|-		\|-
	\| <math~~>\epsilon</math>~~ \|\| ~~<math>0.650</~~math> kJ mol<sup>-1</sup>		\| UNIQ11bf423f66a234ea-math-00000030-QINU \|\| UNIQ11bf423f66a234ea-math-00000031-QINU kJ mol<sup>-1</sup>
	\|-		\|-
	\| <math~~>r_\mathrm{OH}</math>~~ \|\| ~~<math>1.000</~~math> Å		\| UNIQ11bf423f66a234ea-math-00000032-QINU \|\| UNIQ11bf423f66a234ea-math-00000033-QINU Å
	\|-		\|-
	\| <math~~>\angle_\mathrm{HOH}</math>~~ \|\| ~~<math>109.47^{\circ}</~~math>		\| UNIQ11bf423f66a234ea-math-00000034-QINU \|\| UNIQ11bf423f66a234ea-math-00000035-QINU
	\|-		\|-
	\| <math~~>q_{\mathrm{O}}</math>~~ \|\| <math>-~~0.8476 e</math>~~		\| UNIQ11bf423f66a234ea-math-00000036-QINU \|\| UNIQ11bf423f66a234ea-math-00000037-QINU
	\|-		\|-
	\| <math~~>q_{\mathrm{H}}</math>~~ \|\| ~~<math>q_{\mathrm{O}}/2</~~math> (charge neutrality)		\| UNIQ11bf423f66a234ea-math-00000038-QINU \|\| UNIQ11bf423f66a234ea-math-00000039-QINU (charge neutrality)
	\|}		\|}
	The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I).		The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I).
	==Surface tension==		==Surface tension==
	The [[surface tension]] has been studied for the SPC/E model by Vega and Miguel		The [[surface tension]] has been studied for the SPC/E model by Vega and Miguel
	<ref~~>[http://dx.doi.org/10.1063/1.2715577 C. Vega and E. de Miguel "Surface tension of the most popular models of water by using the test~~-~~area simulation method", Journal of Chemical Physics '''126''' 154707 (2007)]</ref>~~		UNIQ11bf423f66a234ea-ref-0000003A-QINU
	==Phase diagram==		==Phase diagram==
	[[Image:SPC_E_phase_diagram.png\|right\|400px]]		[[Image:SPC_E_phase_diagram.png\|right\|400px]]
	===Plastic crystal phases===		===Plastic crystal phases===
	Recent simulations have demonstrated the existence of [[Plastic crystals \| plastic crystal]] phases for the SPC/E model.		Recent simulations have demonstrated the existence of [[Plastic crystals \| plastic crystal]] phases for the SPC/E model.
	<ref~~>[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]</ref>~~		UNIQ11bf423f66a234ea-ref-0000003B-QINU
	==Shear viscosity==		==Shear viscosity==
	The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref~~>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref>~~ (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-~~1069 (2004)]</ref>~~).		The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar UNIQ11bf423f66a234ea-ref-0000003C-QINU (experimental value 0.896 mPa.s UNIQ11bf423f66a234ea-ref-0000003D-QINU).

	==Thermal conductivity==		==Thermal conductivity==
	[[Thermal conductivity]] <ref>[http://dx.doi.org/10.1063/1.4739855 Frank Römer, Anders Lervik, and Fernando Bresme "Nonequilibrium molecular dynamics simulations of the thermal conductivity of water: A systematic investigation of the SPC/E and TIP4P/2005 models", Journal of Chemical Physics '''137''' 074503 (2012)]</ref>.		[[Thermal conductivity]] UNIQ11bf423f66a234ea-ref-0000003E-QINU.

	==References==		==References==
	<references/>		UNIQ11bf423f66a234ea-references-0000003F-QINU
	;Related reading		;Related reading
	*[http://dx.doi.org/10.1063/1.3548869 Péter T. Kiss and András Baranyai "Sources of the deficiencies in the popular SPC/E and TIP3P models of water", Journal of Chemical Physics '''134''' 054106 (2011)]		*[http://dx.doi.org/10.1063/1.3548869 Péter T. Kiss and András Baranyai "Sources of the deficiencies in the popular SPC/E and TIP3P models of water", Journal of Chemical Physics '''134''' 054106 (2011)]
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Carl McBride: Started a Thermal conductivity section

2012-09-19T13:58:29Z

Started a Thermal conductivity section

← Older revision		Revision as of 15:58, 19 September 2012
Line 9:		Line 9:
	\| parameter \|\| value		\| parameter \|\| value
	\|-		\|-
	\| <math>\sigma</math> \|\| <math> 3.166 ~~{\mathrm {\AA}}~~</math>		\| <math>\sigma</math> \|\| <math> 3.166 </math> Å
	\|-		\|-
	\| <math>\epsilon</math> \|\| <math>0.650</math> kJ mol<sup>-1</sup>		\| <math>\epsilon</math> \|\| <math>0.650</math> kJ mol<sup>-1</sup>
	\|-		\|-
	\| <math>r_\mathrm{OH}</math> \|\| <math>1.000~~\mathrm{\AA}~~</math>		\| <math>r_\mathrm{OH}</math> \|\| <math>1.000</math> Å
	\|-		\|-
	\| <math>\angle_\mathrm{HOH}</math> \|\| <math>109.47^{\circ}</math>		\| <math>\angle_\mathrm{HOH}</math> \|\| <math>109.47^{\circ}</math>
Line 32:		Line 32:
	==Shear viscosity==		==Shear viscosity==
	The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>).		The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>).

			==Thermal conductivity==
			[[Thermal conductivity]] <ref>[http://dx.doi.org/10.1063/1.4739855 Frank Römer, Anders Lervik, and Fernando Bresme "Nonequilibrium molecular dynamics simulations of the thermal conductivity of water: A systematic investigation of the SPC/E and TIP4P/2005 models", Journal of Chemical Physics '''137''' 074503 (2012)]</ref>.

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

Carl McBride: Added a recent publication

2011-02-02T12:42:43Z

Added a recent publication

← Older revision		Revision as of 14:42, 2 February 2011
Line 34:		Line 34:
	==References==		==References==
	<references/>		<references/>
			;Related reading
			*[http://dx.doi.org/10.1063/1.3548869 Péter T. Kiss and András Baranyai "Sources of the deficiencies in the popular SPC/E and TIP3P models of water", Journal of Chemical Physics '''134''' 054106 (2011)]
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Carl McBride: Changed references to Cite format.

2010-03-05T14:24:37Z

Changed references to Cite format.

← Older revision		Revision as of 16:24, 5 March 2010
Line 1:		Line 1:
	{{Stub-water}}		{{Stub-water}}
	The extended simple point charge model, '''~~SPC~~/E''' is a slight reparameterisation of the [[SPC]] model of [[water]], with a modified value for <math>q_{\mathrm{O}}</math>.		The '''SPC/E''' (extended simple point charge model) <ref>[http://dx.doi.org/10.1021/j100308a038 H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma "The missing term in effective pair potentials", Journal of Physical Chemistry '''91''' pp. 6269 - 6271 (1987)]</ref>
			<ref>[http://dx.doi.org/10.1063/1.2841127 Swaroop Chatterjee, Pablo G. Debenedetti, Frank H. Stillinger, and Ruth M. Lynden-Bell "A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models", Journal of Chemical Physics '''128''' 124511 (2008)]</ref> is a slight reparameterisation of the [[SPC]] model of [[water]], with a modified value for <math>q_{\mathrm{O}}</math>.
	The molecule is modelled as		The molecule is modelled as
	a rigid isosceles triangle, having charges situated on each of the three atoms. Apart from Coulombic interactions, the molecules interact via long-range [[Lennard-Jones model \| Lennard-Jones]] sites, situated on the oxygen atoms. The parameters are as follows:		a rigid isosceles triangle, having charges situated on each of the three atoms. Apart from Coulombic interactions, the molecules interact via long-range [[Lennard-Jones model \| Lennard-Jones]] sites, situated on the oxygen atoms. The parameters are as follows:
Line 22:		Line 23:
	The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I).		The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I).
	==Surface tension==		==Surface tension==
	The [[surface tension]] has been studied for the SPC/E model by Vega and Miguel.		The [[surface tension]] has been studied for the SPC/E model by Vega and Miguel
	*[http://dx.doi.org/10.1063/1.2715577 C. Vega and E. de Miguel "Surface tension of the most popular models of water by using the test-area simulation method", Journal of Chemical Physics '''126''' 154707 (2007)]		<ref>[http://dx.doi.org/10.1063/1.2715577 C. Vega and E. de Miguel "Surface tension of the most popular models of water by using the test-area simulation method", Journal of Chemical Physics '''126''' 154707 (2007)]</ref>
	==Phase diagram==		==Phase diagram==
	[[Image:SPC_E_phase_diagram.png\|right\|400px]]		[[Image:SPC_E_phase_diagram.png\|right\|400px]]
	===Plastic crystal phases===		===Plastic crystal phases===
	Recent simulations have demonstrated the existence of [[Plastic crystals \| plastic crystal]] phases for the SPC/E model.		Recent simulations have demonstrated the existence of [[Plastic crystals \| plastic crystal]] phases for the SPC/E model.
	*[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]		<ref>[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]</ref>
	==Shear viscosity==		==Shear viscosity==
	The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>).		The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>).
	==References==		==References==
	~~#[http:~~/~~/dx.doi.org/10.1021/j100308a038 H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma "The missing term in effective pair potentials", Journal of Physical Chemistry '''91''' pp. 6269 - 6271 (1987)]~~		<references/>
	#[http://dx.doi.org/10.1063/1.2841127 Swaroop Chatterjee, Pablo G. Debenedetti, Frank H. Stillinger, and Ruth M. Lynden-Bell "A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models", Journal of Chemical Physics '''128''' 124511 (2008)]
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Jlfabascal: Added a section for shear viscosity

2010-03-05T14:09:50Z

Added a section for shear viscosity

← Older revision		Revision as of 16:09, 5 March 2010
Line 29:		Line 29:
	Recent simulations have demonstrated the existence of [[Plastic crystals \| plastic crystal]] phases for the SPC/E model.		Recent simulations have demonstrated the existence of [[Plastic crystals \| plastic crystal]] phases for the SPC/E model.
	*[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]		*[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]
			==Shear viscosity==
			The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>).
	==References==		==References==
	#[http://dx.doi.org/10.1021/j100308a038 H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma "The missing term in effective pair potentials", Journal of Physical Chemistry '''91''' pp. 6269 - 6271 (1987)]		#[http://dx.doi.org/10.1021/j100308a038 H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma "The missing term in effective pair potentials", Journal of Physical Chemistry '''91''' pp. 6269 - 6271 (1987)]