SPC model of water - Revision history

Carl McBride: /* Related models */ Updated links

2015-02-09T14:20:34Z

Related models: Updated links

← Older revision		Revision as of 16:20, 9 February 2015
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	==Related models==		==Related models==
	Over the years a number of variants of the SPC model have been published:		Over the years a number of variants of the SPC model have been published:
	*[[SPC]]		*[[SPC/ε water model \| SPC/ε]]
			*[[SPC/A]]
	*[[SPC/E]]		*[[SPC/E]]
	*[[SPC/F]]		*[[SPC/F]]
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	*[[SPC/Fw]]		*[[SPC/Fw]]
	*[[SPC/HW]]		*[[SPC/HW]]
			*[[SPC/L]]
	*[[SPCP]]		*[[SPCP]]
	*[[SPC-pol]]		*[[SPC-pol]]

	==References==		==References==
	<references/>		<references/>
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

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

2015-02-04T13:29:19Z

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

← Older revision		Revision as of 15:29, 4 February 2015
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	\| <math>q_{\mathrm{O}}</math> \|\| <math>-0.82 e</math>		\| <math>q_{\mathrm{O}}</math> \|\| <math>-0.82 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)
	\|}		\|}

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

2014-12-29T14:30:17Z

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:
	The '''simple point charge''' (SPC) model		The '''simple point charge''' (SPC) model
	~~UNIQ3c9329b265030360-~~ref~~-00000015-QINU~~		<ref>H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, in: Intermolecular Forces (B. Pullman, ed.), Reidel, Dordrecht (1981) p. 331 ISBN 902771326X</ref>
	is an [[water models \| empirical model of water]]. The molecule is modelled as		is an [[water models \| empirical model of water]]. The molecule is modelled as
	a rigid isosceles triangle, having charges situated on each of the three atoms. As well as [[Coulomb's law \|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. As well as [[Coulomb's law \|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 8:		Line 8:
	\| parameter \|\| value		\| parameter \|\| value
	\|-		\|-
	\| ~~UNIQ3c9329b265030360-~~math~~-00000016-QINU~~ \|\| ~~UNIQ3c9329b265030360-~~math~~-00000017-QINU~~Å		\| <math>\sigma</math> \|\| <math> 3.166</math>Å
	\|-		\|-
	\| ~~UNIQ3c9329b265030360-~~math~~-00000018-QINU~~ \|\| ~~UNIQ3c9329b265030360-~~math~~-00000019-QINU~~ kJ mol<sup>-1</sup>		\| <math>\epsilon</math> \|\| <math>0.650</math> kJ mol<sup>-1</sup>
	\|-		\|-
	\| ~~UNIQ3c9329b265030360-~~math~~-0000001A-QINU~~ \|\| ~~UNIQ3c9329b265030360-~~math~~-0000001B-QINU~~Å		\| <math>r_\mathrm{OH}</math> \|\| <math>1.000</math>Å
	\|-		\|-
	\| ~~UNIQ3c9329b265030360-~~math~~-0000001C-QINU~~ \|\| ~~UNIQ3c9329b265030360-~~math~~-0000001D-QINU~~		\| <math>\angle_\mathrm{HOH}</math> \|\| <math>109.47^{\circ}</math>
	\|-		\|-
	\| ~~UNIQ3c9329b265030360-~~math~~-0000001E-QINU~~ \|\| ~~UNIQ3c9329b265030360~~-math~~-0000001F-QINU~~		\| <math>q_{\mathrm{O}}</math> \|\| <math>-0.82 e</math>
	\|-		\|-
	\| ~~UNIQ3c9329b265030360-~~math~~-00000020-QINU~~ \|\| ~~UNIQ3c9329b265030360-~~math~~-00000021-QINU~~ (charge neutrality)		\| <math>q_{\mathrm{H}}</math> \|\| <math>q_{\mathrm{O}}/2</math> (charge neutrality)
	\|}		\|}

Line 24:		Line 24:
	==Surface tension==		==Surface tension==
	The [[surface tension]] has been studied for the SPC model by Vega and Miguel.		The [[surface tension]] has been studied for the SPC model by Vega and Miguel.
	~~UNIQ3c9329b265030360~~-ref~~-00000022-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>
	==Related models==		==Related models==
	Over the years a number of variants of the SPC model have been published:		Over the years a number of variants of the SPC model have been published:
Line 38:		Line 38:
	*[[SPC-pol]]		*[[SPC-pol]]
	==References==		==References==
	~~UNIQ3c9329b265030360-~~references~~-00000023-QINU~~		<references/>
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Jeffcomer: Undo revision 14450 by Jeffcomer (talk)

2014-12-24T16:02:26Z

Undo revision 14450 by Jeffcomer (talk)

← Older revision		Revision as of 18:02, 24 December 2014
Line 1:		Line 1:
	The '''simple point charge''' (SPC) model		The '''simple point charge''' (SPC) model
	~~UNIQb1b2d8277abe3830~~-ref-00000015-QINU		UNIQ3c9329b265030360-ref-00000015-QINU
	is an [[water models \| empirical model of water]]. The molecule is modelled as		is an [[water models \| empirical model of water]]. The molecule is modelled as
	a rigid isosceles triangle, having charges situated on each of the three atoms. As well as [[Coulomb's law \|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. As well as [[Coulomb's law \|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 8:		Line 8:
	\| parameter \|\| value		\| parameter \|\| value
	\|-		\|-
	\| ~~UNIQb1b2d8277abe3830~~-math-00000016-QINU \|\| ~~UNIQb1b2d8277abe3830~~-math-00000017-QINUÅ		\| UNIQ3c9329b265030360-math-00000016-QINU \|\| UNIQ3c9329b265030360-math-00000017-QINUÅ
	\|-		\|-
	\| ~~UNIQb1b2d8277abe3830~~-math-00000018-QINU \|\| ~~UNIQb1b2d8277abe3830~~-math-00000019-QINU kJ mol<sup>-1</sup>		\| UNIQ3c9329b265030360-math-00000018-QINU \|\| UNIQ3c9329b265030360-math-00000019-QINU kJ mol<sup>-1</sup>
	\|-		\|-
	\| ~~UNIQb1b2d8277abe3830~~-math-0000001A-QINU \|\| ~~UNIQb1b2d8277abe3830~~-math-0000001B-QINUÅ		\| UNIQ3c9329b265030360-math-0000001A-QINU \|\| UNIQ3c9329b265030360-math-0000001B-QINUÅ
	\|-		\|-
	\| ~~UNIQb1b2d8277abe3830~~-math-0000001C-QINU \|\| ~~UNIQb1b2d8277abe3830~~-math-0000001D-QINU		\| UNIQ3c9329b265030360-math-0000001C-QINU \|\| UNIQ3c9329b265030360-math-0000001D-QINU
	\|-		\|-
	\| ~~UNIQb1b2d8277abe3830~~-math-0000001E-QINU \|\| ~~UNIQb1b2d8277abe3830~~-math-0000001F-QINU		\| UNIQ3c9329b265030360-math-0000001E-QINU \|\| UNIQ3c9329b265030360-math-0000001F-QINU
	\|-		\|-
	\| ~~UNIQb1b2d8277abe3830~~-math-00000020-QINU \|\| ~~UNIQb1b2d8277abe3830~~-math-00000021-QINU (charge neutrality)		\| UNIQ3c9329b265030360-math-00000020-QINU \|\| UNIQ3c9329b265030360-math-00000021-QINU (charge neutrality)
	\|}		\|}

Line 24:		Line 24:
	==Surface tension==		==Surface tension==
	The [[surface tension]] has been studied for the SPC model by Vega and Miguel.		The [[surface tension]] has been studied for the SPC model by Vega and Miguel.
	~~UNIQb1b2d8277abe3830~~-ref-00000022-QINU		UNIQ3c9329b265030360-ref-00000022-QINU
	==Related models==		==Related models==
	Over the years a number of variants of the SPC model have been published:		Over the years a number of variants of the SPC model have been published:
Line 38:		Line 38:
	*[[SPC-pol]]		*[[SPC-pol]]
	==References==		==References==
	~~UNIQb1b2d8277abe3830~~-references-00000023-QINU		UNIQ3c9329b265030360-references-00000023-QINU
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Jeffcomer: need a negative sign for charge neutrality (or an absolute value)

2014-12-24T16:01:19Z

need a negative sign for charge neutrality (or an absolute value)

← Older revision		Revision as of 18:01, 24 December 2014
Line 1:		Line 1:
	The '''simple point charge''' (SPC) model		The '''simple point charge''' (SPC) model
	<ref~~>H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, in: Intermolecular Forces (B. Pullman, ed.), Reidel, Dordrecht (1981) p. 331 ISBN 902771326X</ref>~~		UNIQb1b2d8277abe3830-ref-00000015-QINU
	is an [[water models \| empirical model of water]]. The molecule is modelled as		is an [[water models \| empirical model of water]]. The molecule is modelled as
	a rigid isosceles triangle, having charges situated on each of the three atoms. As well as [[Coulomb's law \|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. As well as [[Coulomb's law \|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 8:		Line 8:
	\| parameter \|\| value		\| parameter \|\| value
	\|-		\|-
	\| <math~~>\sigma</math>~~ \|\| ~~<math> 3.166</~~math>Å		\| UNIQb1b2d8277abe3830-math-00000016-QINU \|\| UNIQb1b2d8277abe3830-math-00000017-QINUÅ
	\|-		\|-
	\| <math~~>\epsilon</math>~~ \|\| ~~<math>0.650</~~math> kJ mol<sup>-1</sup>		\| UNIQb1b2d8277abe3830-math-00000018-QINU \|\| UNIQb1b2d8277abe3830-math-00000019-QINU kJ mol<sup>-1</sup>
	\|-		\|-
	\| <math~~>r_\mathrm{OH}</math>~~ \|\| ~~<math>1.000</~~math>Å		\| UNIQb1b2d8277abe3830-math-0000001A-QINU \|\| UNIQb1b2d8277abe3830-math-0000001B-QINUÅ
	\|-		\|-
	\| <math~~>\angle_\mathrm{HOH}</math>~~ \|\| ~~<math>109.47^{\circ}</~~math>		\| UNIQb1b2d8277abe3830-math-0000001C-QINU \|\| UNIQb1b2d8277abe3830-math-0000001D-QINU
	\|-		\|-
	\| <math~~>q_{\mathrm{O}}</math>~~ \|\| <math>-~~0.82 e</math>~~		\| UNIQb1b2d8277abe3830-math-0000001E-QINU \|\| UNIQb1b2d8277abe3830-math-0000001F-QINU
	\|-		\|-
	\| <math~~>q_{\mathrm{H}}</math>~~ \|\| ~~<math>q_{\mathrm{O}}/2</~~math> (charge neutrality)		\| UNIQb1b2d8277abe3830-math-00000020-QINU \|\| UNIQb1b2d8277abe3830-math-00000021-QINU (charge neutrality)
	\|}		\|}

Line 24:		Line 24:
	==Surface tension==		==Surface tension==
	The [[surface tension]] has been studied for the SPC model by Vega and Miguel.		The [[surface tension]] has been studied for the SPC 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>~~		UNIQb1b2d8277abe3830-ref-00000022-QINU
	==Related models==		==Related models==
	Over the years a number of variants of the SPC model have been published:		Over the years a number of variants of the SPC model have been published:
Line 38:		Line 38:
	*[[SPC-pol]]		*[[SPC-pol]]
	==References==		==References==
	<references/>		UNIQb1b2d8277abe3830-references-00000023-QINU
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Carl McBride: Changed \AA for Å

2014-02-17T14:07:45Z

Changed \AA for Å

← Older revision		Revision as of 16:07, 17 February 2014
Line 8:		Line 8:
	\| 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>

Carl McBride: Changed a reference to cite format

2010-11-19T15:19:08Z

Changed a reference to cite format

← Older revision		Revision as of 17:19, 19 November 2010
Line 24:		Line 24:
	==Surface tension==		==Surface tension==
	The [[surface tension]] has been studied for the SPC model by Vega and Miguel.		The [[surface tension]] has been studied for the SPC 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>
	==Related models==		==Related models==
	Over the years a number of variants of the SPC model have been published:		Over the years a number of variants of the SPC model have been published:

Carl McBride: Added book ISBN

2010-11-19T15:15:22Z

Added book ISBN

← Older revision		Revision as of 17:15, 19 November 2010
Line 1:		Line 1:
	The '''simple point charge''' (SPC) model		The '''simple point charge''' (SPC) model
	<ref>H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, in: Intermolecular Forces (B. Pullman, ed.), Reidel, Dordrecht, p. 331 ~~(1981)~~</ref>		<ref>H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, in: Intermolecular Forces (B. Pullman, ed.), Reidel, Dordrecht (1981) p. 331 ISBN 902771326X</ref>
	is an [[water models \| empirical model of water]]. The molecule is modelled as		is an [[water models \| empirical model of water]]. 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. As well as [[Coulomb's law \|Coulombic interactions]], the molecules interact via long-range [[Lennard-Jones model \| Lennard-Jones]] sites, situated on the oxygen atoms. The parameters are as follows:
	[[Image:Thee_site_water_model.png‎\|center\|400px]]		[[Image:Thee_site_water_model.png‎\|center\|400px]]
	{\| border="1"		{\| border="1"

Nice and Tidy: SPC moved to SPC model of water

2010-02-23T14:43:16Z

SPC moved to SPC model of water

← Older revision	Revision as of 16:43, 23 February 2010
(No difference)

Nice and Tidy: Added a section on the surface tension

2009-07-02T14:30:21Z

Added a section on the surface tension

← Older revision		Revision as of 16:30, 2 July 2009
Line 22:		Line 22:

	The SPC model has a [[dipole moment]] of 2.27 D.		The SPC model has a [[dipole moment]] of 2.27 D.
			==Surface tension==
			The [[surface tension]] has been studied for the SPC 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)]
	==Related models==		==Related models==
	Over the years a number of variants of the SPC model have been published:		Over the years a number of variants of the SPC model have been published:
			*[[SPC]]
	*[[SPC/E]]		*[[SPC/E]]
	*[[SPC/F]]		*[[SPC/F]]