TIP4Q model of water - Revision history

Carl McBride: Added page numbers

2011-11-02T10:50:09Z

Added page numbers

← Older revision		Revision as of 12:50, 2 November 2011
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	The '''TIP4Q''' model		The '''TIP4Q''' model
	<ref>[http://dx.doi.org/10.1039/C1CP20858F José Alejandre, Gustavo A. Chapela, Humberto Saint-Martin and Noé Mendoza "A non-polarizable model of water that yields the dielectric constant and the density anomalies of the liquid: TIP4Q", Phys. Chem. Chem. Phys., (2011~~) (Advance Article~~)]</ref>		<ref>[http://dx.doi.org/10.1039/C1CP20858F José Alejandre, Gustavo A. Chapela, Humberto Saint-Martin and Noé Mendoza "A non-polarizable model of water that yields the dielectric constant and the density anomalies of the liquid: TIP4Q", Phys. Chem. Chem. Phys. '''13''' pp. 19728-19740 (2011)]</ref>
	is a re-parameterisation of the original [[TIP4P]] potential for [[Computer simulation techniques \| simulations]] of [[water]].		is a re-parameterisation of the original [[TIP4P]] potential for [[Computer simulation techniques \| simulations]] of [[water]].
	TIP4Q is a rigid planar model, having a similar geometry to that of the [[BF \|Bernal and Fowler model]].		TIP4Q is a rigid planar model, having a similar geometry to that of the [[BF \|Bernal and Fowler model]].
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	\| 0.9572 \|\| 104.52 \|\| 3.1666 \|\| 93.2 \|\| 0.5 \|\| 0.525 \|\| -2q(H) \|\| 0.069		\| 0.9572 \|\| 104.52 \|\| 3.1666 \|\| 93.2 \|\| 0.5 \|\| 0.525 \|\| -2q(H) \|\| 0.069
	\|}		\|}



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

	[[Category: Water]]		[[Category: Water]]
	[[Category: Models]]		[[Category: Models]]
	{{numeric}}		{{numeric}}

Carl McBride: Created page with "The '''TIP4Q''' model [http://dx.doi.org/10.1039/C1CP20858F José Alejandre, Gustavo A. Chapela, Humberto Saint-Martin and Noé Mendoza "A non-polarizable model of water tha..."

2011-09-19T14:44:40Z

Created page with "The '''TIP4Q''' model <ref>[http://dx.doi.org/10.1039/C1CP20858F José Alejandre, Gustavo A. Chapela, Humberto Saint-Martin and Noé Mendoza "A non-polarizable model of water tha..."

New page

The '''TIP4Q''' model
<ref>[http://dx.doi.org/10.1039/C1CP20858F José Alejandre, Gustavo A. Chapela, Humberto Saint-Martin and Noé Mendoza "A non-polarizable model of water that yields the dielectric constant and the density anomalies of the liquid: TIP4Q", Phys. Chem. Chem. Phys., (2011) (Advance Article)]</ref>
is a re-parameterisation of the original [[TIP4P]] potential for [[Computer simulation techniques | simulations]] of [[water]].
TIP4Q is a rigid planar model, having a similar geometry to that of the [[BF |Bernal and Fowler model]].
==Parameters==
The TIP4Q model consists of a [[Lennard-Jones model | Lennard-Jones site]] for the [[oxygen]] atom, and three charge sites (data from Table I).
::[[Image:Four_site_water_model.png‎|400px]]

{| style="width:65%; height:100px" border="1"
|-
| <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å)
|-
| 0.9572 || 104.52 || 3.1666 || 93.2 || 0.5 || 0.525 || -2q(H) || 0.069
|}

==References==
<references/>

[[Category: Water]]
[[Category: Models]]
{{numeric}}