TIP4P-HB model of water - Revision history

Nice and Tidy: TIP4P-HB moved to TIP4P-HB model of water

2010-02-23T14:49:36Z

TIP4P-HB moved to TIP4P-HB model of water

← Older revision	Revision as of 16:49, 23 February 2010
(No difference)

Nice and Tidy: Placed numeric at end of page.

2009-06-08T16:16:30Z

Placed numeric at end of page.

← Older revision		Revision as of 18:16, 8 June 2009
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	{{Stub-water}}		{{Stub-water}}
	~~{{Numeric}}~~
	The '''TIP4P-HB''' model is a re-parameterisation of the original [[TIP4P]] potential for simulations of [[water]].		The '''TIP4P-HB''' model is a re-parameterisation of the original [[TIP4P]] potential for simulations of [[water]].
	The TIP4P-HB model incorporates a dipole moment.		The TIP4P-HB model incorporates a dipole moment.
Line 18:		Line 17:
	[[Category: Water]]		[[Category: Water]]
	[[Category: Models]]		[[Category: Models]]
			{{Numeric}}

Nice and Tidy: /* Parameters */ Updated image

2009-06-08T16:16:17Z

Parameters: Updated image

← Older revision		Revision as of 18:16, 8 June 2009
Line 4:		Line 4:
	The TIP4P-HB model incorporates a dipole moment.		The TIP4P-HB model incorporates a dipole moment.
	==Parameters==		==Parameters==
	[[Image:~~Water_empirical1~~.~~png~~\|center\|~~300px~~]]		[[Image:Four_site_water_model.png‎\|center\|400px]]

Carl McBride: Added diagram

2008-02-14T10:40:07Z

Added diagram

← Older revision		Revision as of 12:40, 14 February 2008
Line 4:		Line 4:
	The TIP4P-HB model incorporates a dipole moment.		The TIP4P-HB model incorporates a dipole moment.
	==Parameters==		==Parameters==
			[[Image:Water_empirical1.png\|center\|300px]]


	{\| style="width:75%; height:100px" border="1"		{\| style="width:75%; height:100px" border="1"
	\|-		\|-

Carl McBride at 12:39, 28 December 2007

2007-12-28T12:39:58Z

← Older revision		Revision as of 14:39, 28 December 2007
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	{{Stub-water}}		{{Stub-water}}
	{{Numeric}}		{{Numeric}}
	The '''TIP4P-HB''' model is a re-parameterisation of the original [[TIP4P]] potential for simulations of [[~~ice phases~~]].		The '''TIP4P-HB''' model is a re-parameterisation of the original [[TIP4P]] potential for simulations of [[water]].
	The TIP4P-HB model incorporates a dipole moment.		The TIP4P-HB model incorporates a dipole moment.
	==Parameters==		==Parameters==

Carl McBride: /* Parameters */

2007-12-28T12:37:13Z

Parameters

← Older revision		Revision as of 14:37, 28 December 2007
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	{\| style="width:75%; height:100px" border="1"		{\| style="width:75%; height:100px" border="1"
	\|-		\|-
	\| r (OH) (nm)\|\| <math>\angle</math>HOH , deg\|\| <math>\sigma_0</math> (nm)\|\| <math>\epsilon_o</math> (kJmol<sup>-1</sup>)\|\| <math>\|U_{min}^{OH}\| </math>(kJmol<sup>-1</sup>) \|\| q(H) (e) \|\| <math>r_{\sigma}^{OH}</math> (nm) \|\| r<sub>OM</sub> (nm) \|\|<math>\mu</math> (D)		\| r<sub>OH</sub> (nm)\|\| <math>\angle</math>HOH (deg)\|\| <math>\sigma_0</math>O (nm)\|\| <math>\epsilon_o</math>O (kJmol<sup>-1</sup>)\|\| <math>\|U_{min}^{OH}\| </math>(kJmol<sup>-1</sup>) \|\| q<sub>H</sub> (e) \|\| <math>r_{\sigma}^{OH}</math> (nm) \|\| r<sub>OM</sub> (nm) \|\|<math>\mu</math> (D)
	\|-		\|-
	\| 0.09572 \|\| 104.52 \|\| 0.31536 \|\| 0.6487 \|\| 10.46 \|\| 0.4415 \|\| 0.14 \|\| 0.015 \|\| 1.85		\| 0.09572 \|\| 104.52 \|\| 0.31536 \|\| 0.6487 \|\| 10.46 \|\| 0.4415 \|\| 0.14 \|\| 0.015 \|\| 1.85
	\|}		\|}

	==References==		==References==
	*[http://dx.doi.org/10.1134/S1070363207100076 V. E. Petrenko, M. L. Antipova, A. V. Borovkov and O. V. Ved’ "New model pair potential for water. Effect of inclusion of specific O⋯H interactions on the topology and dynamics of the hydrogen-bond network", Russian Journal of General Chemistry '''77''' pp. 1700-1707 (2007)]		*[http://dx.doi.org/10.1134/S1070363207100076 V. E. Petrenko, M. L. Antipova, A. V. Borovkov and O. V. Ved’ "New model pair potential for water. Effect of inclusion of specific O⋯H interactions on the topology and dynamics of the hydrogen-bond network", Russian Journal of General Chemistry '''77''' pp. 1700-1707 (2007)]
	[[Category: Water]]		[[Category: Water]]
	[[Category: Models]]		[[Category: Models]]

Carl McBride: New page: {{Stub-water}} {{Numeric}} The '''TIP4P-HB''' model is a re-parameterisation of the original TIP4P potential for simulations of ice phases. The TIP4P-HB model incorporates a dipol...

2007-12-28T12:29:38Z

New page: {{Stub-water}} {{Numeric}} The '''TIP4P-HB''' model is a re-parameterisation of the original TIP4P potential for simulations of ice phases. The TIP4P-HB model incorporates a dipol...

New page

{{Stub-water}}
{{Numeric}}
The '''TIP4P-HB''' model is a re-parameterisation of the original [[TIP4P]] potential for simulations of [[ice phases]].
The TIP4P-HB model incorporates a dipole moment.
==Parameters==
{| style="width:75%; height:100px" border="1"
|-
| r (OH) (nm)|| <math>\angle</math>HOH , deg|| <math>\sigma_0</math> (nm)|| <math>\epsilon_o</math> (kJmol-1)|| <math>|U_{min}^{OH}| </math>(kJmol-1) || q(H) (e) || <math>r_{\sigma}^{OH}</math> (nm) || rOM (nm) ||<math>\mu</math> (D)
|-
| 0.09572 || 104.52 || 0.31536 || 0.6487 || 10.46 || 0.4415 || 0.14 || 0.015 || 1.85
|}
==References==
*[http://dx.doi.org/10.1134/S1070363207100076 V. E. Petrenko, M. L. Antipova, A. V. Borovkov and O. V. Ved’ "New model pair potential for water. Effect of inclusion of specific O⋯H interactions on the topology and dynamics of the hydrogen-bond network", Russian Journal of General Chemistry '''77''' pp. 1700-1707 (2007)]
[[Category: Water]]
[[Category: Models]]