SPC/F model of water - Revision history

204.109.14.251: /* Parameters */

2018-06-25T20:24:22Z

Parameters

← Older revision		Revision as of 22:24, 25 June 2018
Line 10:		Line 10:
	\| parameter \|\| value		\| parameter \|\| value
	\|-		\|-
	\| <math>\sigma</math> \|\| <math> ~~---~~ {\mathrm {\AA}}</math>		\| <math>\sigma</math> \|\| <math> 3.166 {\mathrm {\AA}}</math>
	\|-		\|-
	\| <math>\epsilon</math> \|\| <math> ~~---~~ </math> kJ mol<sup>-1</sup>		\| <math>\epsilon</math> \|\| <math> 0.65 </math> kJ mol<sup>-1</sup>
	\|-		\|-
	\| <math>r_\mathrm{OH}</math> \|\| <math> ~~---~~ \mathrm{\AA}</math>		\| <math>r_\mathrm{OH}</math> \|\| <math> 1.00 \mathrm{\AA}</math>
	\|-		\|-
	\| <math>\angle_\mathrm{HOH}</math> \|\| <math>~~---~~^{\circ}</math>		\| <math>\angle_\mathrm{HOH}</math> \|\| <math> 109.47^{\circ}</math>
	\|-		\|-
	\| <math>q_{\mathrm{O}}</math> \|\| <math>-~~---~~ 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)
	\|}		\|}

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

Nice and Tidy: SPC/F moved to SPC/F model of water

2010-02-23T14:44:15Z

SPC/F moved to SPC/F model of water

← Older revision	Revision as of 16:44, 23 February 2010
(No difference)

Nice and Tidy: Started a parameters section.

2009-06-08T16:23:49Z

Started a parameters section.

@@ Line 4: / Line 4: @@
 is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid,
 whilst the SPC/F model is flexible. This model gives the correct density and dielectric permittivity of water. The model implemented in the [[Materials modelling and computer simulation codes |computer programs]] [[MDynaMix]] and [[Abalone]].
 ==References==
 <references/>
 [[category: water]]
 [[category: models]]

Nice and Tidy: Changed reference to Cite format.

2009-04-20T10:39:12Z

Changed reference to Cite format.

← Older revision		Revision as of 12:39, 20 April 2009
Line 1:		Line 1:
	{{Stub-water}}		{{Stub-water}}
	The '''SPC/F''' model is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid,		The '''SPC/F''' model
			<ref>[http://dx.doi.org/10.1103/PhysRevB.31.2643 Kahled Toukan and Aneesur Rahman "Molecular-dynamics study of atomic motions in water", Physical Review B '''31''' pp. 2643-2648 (1985)]</ref>
			is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid,
	whilst the SPC/F model is flexible. This model gives the correct density and dielectric permittivity of water. The model implemented in the [[Materials modelling and computer simulation codes \|computer programs]] [[MDynaMix]] and [[Abalone]].		whilst the SPC/F model is flexible. This model gives the correct density and dielectric permittivity of water. The model implemented in the [[Materials modelling and computer simulation codes \|computer programs]] [[MDynaMix]] and [[Abalone]].
	==References==		==References==
	~~#[http:~~/~~/dx.doi.org/10.1103/PhysRevB.31.2643 Kahled Toukan and Aneesur Rahman "Molecular-dynamics study of atomic motions in water", Physical Review B '''31''' pp. 2643-2648 (1985)]~~		<references/>
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Nice and Tidy: Further trivial tidy.

2009-04-20T10:05:18Z

Further trivial tidy.

← Older revision		Revision as of 12:05, 20 April 2009
Line 1:		Line 1:
	{{Stub-water}}		{{Stub-water}}
	The '''SPC/F''' model is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid,		The '''SPC/F''' model is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid,
	whilst the ~~'''~~SPC/F~~'''~~ model is flexible. This model gives the correct density and dielectric permittivity of water. The model implemented in the [[Materials modelling and computer simulation codes \|computer programs]] [[MDynaMix]] and [[Abalone]].		whilst the SPC/F model is flexible. This model gives the correct density and dielectric permittivity of water. The model implemented in the [[Materials modelling and computer simulation codes \|computer programs]] [[MDynaMix]] and [[Abalone]].
	==References==		==References==
	#[http://dx.doi.org/10.1103/PhysRevB.31.2643 Kahled Toukan and Aneesur Rahman "Molecular-dynamics study of atomic motions in water", Physical Review B '''31''' pp. 2643 - 2648 (1985)]		#[http://dx.doi.org/10.1103/PhysRevB.31.2643 Kahled Toukan and Aneesur Rahman "Molecular-dynamics study of atomic motions in water", Physical Review B '''31''' pp. 2643-2648 (1985)]
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Nice and Tidy: Added an internal link.

2009-04-20T09:06:02Z

Added an internal link.

← Older revision		Revision as of 11:06, 20 April 2009
Line 1:		Line 1:
	{{Stub-water}}		{{Stub-water}}
	~~This~~ model is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid,		The '''SPC/F''' model is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid,
	whilst the '''SPC/F''' model is flexible. This model gives the correct density and dielectric permittivity of water. The model implemented in the programs [[MDynaMix]] and [[Abalone]].		whilst the '''SPC/F''' model is flexible. This model gives the correct density and dielectric permittivity of water. The model implemented in the [[Materials modelling and computer simulation codes \|computer programs]] [[MDynaMix]] and [[Abalone]].
	==References==		==References==
	#[http://dx.doi.org/10.1103/PhysRevB.31.2643 Kahled Toukan and Aneesur Rahman "Molecular-dynamics study of atomic motions in water", Physical Review B '''31''' pp. 2643 - 2648 (1985)]		#[http://dx.doi.org/10.1103/PhysRevB.31.2643 Kahled Toukan and Aneesur Rahman "Molecular-dynamics study of atomic motions in water", Physical Review B '''31''' pp. 2643 - 2648 (1985)]
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Niki at 21:33, 18 April 2009

2009-04-18T21:33:28Z

← Older revision		Revision as of 23:33, 18 April 2009
Line 1:		Line 1:
	{{Stub-water}}		{{Stub-water}}
	This model is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid,		This model is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid,
	whilst the '''SPC/F''' model is flexible.		whilst the '''SPC/F''' model is flexible. This model gives the correct density and dielectric permittivity of water. The model implemented in the programs [[MDynaMix]] and [[Abalone]].
	==References==		==References==
	#[http://dx.doi.org/10.1103/PhysRevB.31.2643 Kahled Toukan and Aneesur Rahman "Molecular-dynamics study of atomic motions in water", Physical Review B '''31''' pp. 2643 - 2648 (1985)]		#[http://dx.doi.org/10.1103/PhysRevB.31.2643 Kahled Toukan and Aneesur Rahman "Molecular-dynamics study of atomic motions in water", Physical Review B '''31''' pp. 2643 - 2648 (1985)]
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Nice and Tidy at 11:00, 20 September 2007

2007-09-20T11:00:55Z

← Older revision		Revision as of 13:00, 20 September 2007
Line 1:		Line 1:
			{{Stub-water}}
	This model is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid,		This model is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid,
	whilst the '''SPC/F''' model is flexible.		whilst the '''SPC/F''' model is flexible.

Carl McBride at 18:06, 5 June 2007

2007-06-05T18:06:57Z

← Older revision		Revision as of 20:06, 5 June 2007
Line 1:		Line 1:
	This model is a modified version of the simple point-charge model [[SPC]] for [[water]].		This model is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid,
			whilst the '''SPC/F''' model is flexible.
	==References==		==References==
	#[http://dx.doi.org/10.1103/PhysRevB.31.2643 Kahled Toukan and Aneesur Rahman "Molecular-dynamics study of atomic motions in water", Physical Review B '''31''' pp. 2643 - 2648 (1985)]		#[http://dx.doi.org/10.1103/PhysRevB.31.2643 Kahled Toukan and Aneesur Rahman "Molecular-dynamics study of atomic motions in water", Physical Review B '''31''' pp. 2643 - 2648 (1985)]
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Carl McBride: New page: This model is a modified version of the simple point-charge model SPC for water. ==References== #[http://dx.doi.org/10.1103/PhysRevB.31.2643 Kahled Toukan and Aneesur Rahman "Molec...

2007-06-05T18:05:29Z

New page: This model is a modified version of the simple point-charge model SPC for water. ==References== #[http://dx.doi.org/10.1103/PhysRevB.31.2643 Kahled Toukan and Aneesur Rahman "Molec...

New page

This model is a modified version of the simple point-charge model [[SPC]] for [[water]].
==References==
#[http://dx.doi.org/10.1103/PhysRevB.31.2643 Kahled Toukan and Aneesur Rahman "Molecular-dynamics study of atomic motions in water", Physical Review B '''31''' pp. 2643 - 2648 (1985)]
[[category: water]]
[[category: models]]