TIP4P/FQ model of water: Difference between revisions
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The '''TIP4P/FQ''' model is a variant of the [[TIP4P]] model, now | The '''TIP4P/FQ''' model | ||
<ref>[http://dx.doi.org/10.1063/1.468398 Steven W. Rick, Steven J. Stuart, and B. J. Berne "Dynamical fluctuating charge force fields: Application to liquid water", Journal of Chemical Physics '''101''' pp. 6141-6156 (1994)]</ref> | |||
is a variant of the [[TIP4P]] model, which now incorporates fluctuating charges. | |||
==Parameters== | |||
[[Image:Four_site_water_model.png|center|400px]] | |||
{| 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) | |||
|- | |||
| --- || --- || --- || --- || --- || --- || --- || --- | |||
|} | |||
==Melting point== | |||
The [[Ice Ih]]-[[water]] melting point has been calculated to be <math>303\pm 8~K</math> <ref>[http://dx.doi.org/10.1016/j.jcrysgro.2006.04.077 Benjamin F. Nicholson, Paulette Clancy and Steven W. Rick "The interface response function and melting point of the prism interface of ice Ih using a fluctuating charge model (TIP4P-FQ)", Journal of Crystal Growth '''293''' pp. 78-85 (2006)] </ref>. | |||
==References== | ==References== | ||
<references/> | |||
[[category: water]] | [[category: water]] | ||
[[category: models]] | [[category: models]] | ||
Latest revision as of 16:29, 15 June 2011
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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. |
The TIP4P/FQ model [1] is a variant of the TIP4P model, which now incorporates fluctuating charges.
Parameters[edit]
| (Å) | HOH , deg | (Å) | (K) | q(O) (e) | q(H) (e) | q(M) (e) | (Å) |
| --- | --- | --- | --- | --- | --- | --- | --- |
Melting point[edit]
The Ice Ih-water melting point has been calculated to be [2].
References[edit]
- ↑ Steven W. Rick, Steven J. Stuart, and B. J. Berne "Dynamical fluctuating charge force fields: Application to liquid water", Journal of Chemical Physics 101 pp. 6141-6156 (1994)
- ↑ Benjamin F. Nicholson, Paulette Clancy and Steven W. Rick "The interface response function and melting point of the prism interface of ice Ih using a fluctuating charge model (TIP4P-FQ)", Journal of Crystal Growth 293 pp. 78-85 (2006)