SPC/HW model of water - Revision history

Carl McBride: Added a recent publication

2012-07-12T14:07:02Z

Added a recent publication

← Older revision		Revision as of 16:07, 12 July 2012
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	The '''SPC/HW''' model is an [[SPC]] model designed for heavy [[water]]. The molecule is modelled as		The '''SPC/HW''' model is an [[SPC]] model designed for heavy [[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, i.e. (~~Ref~~. 1 Eq. 1):		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, i.e. (Eq. 1 in <ref>[http://dx.doi.org/10.1063/1.1359183 J. Raul Grigera "An effective pair potential for heavy water", Journal of Chemical Physics '''114''' pp. 8064-8067 (2001)]</ref>):

	:<math>\Phi_{i,j}= \left[ \frac{C_{12}}{r_{OO}(i,j)}\right]^{12} - \left[ \frac{C_{6}}{r_{OO}(i,j)}\right]^{6} + \sum_{\alpha=1}^3 \sum_{\beta=1}^3 \frac{q_\alpha(i) q_\beta(j)}{r_{\alpha \beta}(i,j)}</math>		:<math>\Phi_{i,j}= \left[ \frac{C_{12}}{r_{OO}(i,j)}\right]^{12} - \left[ \frac{C_{6}}{r_{OO}(i,j)}\right]^{6} + \sum_{\alpha=1}^3 \sum_{\beta=1}^3 \frac{q_\alpha(i) q_\beta(j)}{r_{\alpha \beta}(i,j)}</math>
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	\| <math>C_6</math> \|\| <math> 0.3712 </math> (kJ mol<sup>-1</sup>) <sup>1/6</sup>nm		\| <math>C_6</math> \|\| <math> 0.3712 </math> (kJ mol<sup>-1</sup>) <sup>1/6</sup>nm
	\|-		\|-
	\| <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>
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	==References==		==References==
	#[http://dx.doi.org/10.~~1063~~/1.~~1359183 J. Raul Grigera~~ "~~An effective pair potential for heavy water~~", Journal of Chemical ~~Physics~~ '''~~114~~''' pp. ~~8064~~-~~8067~~ (~~2001~~) ]		<references/>
			;Related reading
			*[http://dx.doi.org/10.1021/je300064f Dibyendu Bandyopadhyay, Sadhana Mohan, Swapan K. Ghosh, and Niharendu Choudhury "Properties of Heavy Water in the Temperature Range T = 223 K to 373 K from Molecular Dynamics Simulation Using the Simple Point Charge/Heavy Water (SPC/HW) Model", Journal of Chemical and Engineering Data '''57''' pp. 1751-1758 (2012)]
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

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

2010-02-23T14:45:41Z

SPC/HW moved to SPC/HW model of water

← Older revision	Revision as of 16:45, 23 February 2010
(No difference)

Nice and Tidy: Updated figure

2009-06-08T16:26:40Z

Updated figure

← Older revision		Revision as of 18:26, 8 June 2009
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	The parameters are as follows (Ref 1 Table I. Note, in the table the HOH (DOD) angle is given as 109.43 but in the text as 109.47):		The parameters are as follows (Ref 1 Table I. Note, in the table the HOH (DOD) angle is given as 109.43 but in the text as 109.47):
	[[Image:~~Water_empirical1~~.~~png~~\|center\|~~300px~~]]		[[Image:Thee_site_water_model.png‎\|center\|400px]]
	{\| border="1"		{\| border="1"
	\|-		\|-
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	\|-		\|-
	\| <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)
	\|-
	~~\| <math>r_\mathrm{OM}</math> \|\| <math>0</math> (charge sits on oxygen)~~
	\|}		\|}

Carl McBride: Added parameters

2008-04-01T13:48:14Z

Added parameters

@@ Line 1: / Line 1: @@
-{{Stub-water}}
+The '''SPC/HW''' model is an [[SPC]] model designed for heavy [[water]]. The molecule is modelled as
-An [[SPC]] water model designed for heavy water.
+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, i.e. (Ref. 1 Eq. 1):
 ==References==
 #[http://dx.doi.org/10.1063/1.1359183 J. Raul Grigera "An effective pair potential for heavy water", Journal of Chemical Physics '''114''' pp. 8064-8067 (2001) ]
 [[category: water]]
 [[category: models]]

Nice and Tidy at 11:01, 20 September 2007

2007-09-20T11:01:54Z

← Older revision		Revision as of 13:01, 20 September 2007
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			{{Stub-water}}
	An [[SPC]] water model designed for heavy water.		An [[SPC]] water model designed for heavy water.
	==References==		==References==

Carl McBride: New page: An SPC water model designed for heavy water. ==References== #[http://dx.doi.org/10.1063/1.1359183 J. Raul Grigera "An effective pair potential for heavy water", Journal of Chemical Phy...

2007-06-06T10:20:14Z

New page: An SPC water model designed for heavy water. ==References== #[http://dx.doi.org/10.1063/1.1359183 J. Raul Grigera "An effective pair potential for heavy water", Journal of Chemical Phy...

New page

An [[SPC]] water model designed for heavy water.
==References==
#[http://dx.doi.org/10.1063/1.1359183 J. Raul Grigera "An effective pair potential for heavy water", Journal of Chemical Physics '''114''' pp. 8064-8067 (2001) ]
[[category: water]]
[[category: models]]