TIP4P-HB model of water: Difference between revisions

From SklogWiki
Jump to navigation Jump to search
(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...)
 
 
(5 intermediate revisions by 2 users not shown)
Line 1: Line 1:
{{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 [[ice phases]].
The TIP4P-HB model incorporates a dipole moment.
The TIP4P-HB model incorporates a dipole moment.
==Parameters==
==Parameters==
[[Image:Four_site_water_model.png‎|center|400px]]
{| 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]]
{{Numeric}}

Latest revision as of 15:49, 23 February 2010

This article is a 'stub' about water and/or ice. It has no, or next to no, content. It is here at the moment to help form part of the structure of SklogWiki. If you add material to this article, remove the {{Stub-water}} template from this page.

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.

Parameters[edit]


rOH (nm) HOH (deg) O (nm) O (kJmol-1) (kJmol-1) qH (e) (nm) rOM (nm) (D)
0.09572 104.52 0.31536 0.6487 10.46 0.4415 0.14 0.015 1.85

References[edit]

This page contains numerical values and/or equations. If you intend to use ANY of the numbers or equations found in SklogWiki in any way, you MUST take them from the original published article or book, and cite the relevant source accordingly.
Retrieved from "http://www.sklogwiki.org/SklogWiki/index.php?title=TIP4P-HB_model_of_water&oldid=9866"