TIP4P/Ice model of water: Difference between revisions
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TIP4P/ice is a rigid planar model, having a similar geometry to the Bernal and Fowler ([[BF]]) model. | TIP4P/ice is a rigid planar model, having a similar geometry to the Bernal and Fowler ([[BF]]) model. | ||
==Parameters== | ==Parameters== | ||
[[Image:Water_empirical1.png|center|300px]] | |||
{| style="width:75%; height:100px" border="1" | {| style="width:75%; 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 || 3.1668 || 106.1 || 0 || 0.5897 || -2q(H) || 0.1577 | | 0.9572 || 104.52 || 3.1668 || 106.1 || 0 || 0.5897 || -2q(H) || 0.1577 | ||
Revision as of 12:41, 14 February 2008
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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. |
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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. |
The TIP4P/ice model is a re-parameterisation of the original TIP4P potential for simulations of ice phases. TIP4P/ice is a rigid planar model, having a similar geometry to the Bernal and Fowler (BF) model.
Parameters
| (Å) | HOH , deg | (Å) | (K) | q(O) (e) | q(H) (e) | q(M) (e) | (Å) |
| 0.9572 | 104.52 | 3.1668 | 106.1 | 0 | 0.5897 | -2q(H) | 0.1577 |
References
- L. F. Abascal, E. Sanz, R. García Fernández, and C. Vega "A potential model for the study of ices and amorphous water: TIP4P/Ice", Journal of Chemical Physics, 122 234511 (2005)
- C. Vega, J. L. F. Abascal and I. Nezbeda, "Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice", Journal of Chemical Physics, 125 034503 (2006)