SPC/F model of water: Difference between revisions
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The '''SPC/F''' model is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid, | The '''SPC/F''' model | ||
<ref>[http://dx.doi.org/10.1103/PhysRevB.31.2643 Kahled Toukan and Aneesur Rahman "Molecular-dynamics study of atomic motions in water", Physical Review B '''31''' pp. 2643-2648 (1985)]</ref> | |||
is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid, | |||
whilst the SPC/F model is flexible. This model gives the correct density and dielectric permittivity of water. The model implemented in the [[Materials modelling and computer simulation codes |computer programs]] [[MDynaMix]] and [[Abalone]]. | whilst the SPC/F model is flexible. This model gives the correct density and dielectric permittivity of water. The model implemented in the [[Materials modelling and computer simulation codes |computer programs]] [[MDynaMix]] and [[Abalone]]. | ||
==Parameters== | |||
[[Image:Thee_site_water_model.png|center|400px]] | |||
{| border="1" | |||
|- | |||
| parameter || value | |||
|- | |||
| <math>\sigma</math> || <math> 3.166 {\mathrm {\AA}}</math> | |||
|- | |||
| <math>\epsilon</math> || <math> 0.65 </math> kJ mol<sup>-1</sup> | |||
|- | |||
| <math>r_\mathrm{OH}</math> || <math> 1.00 \mathrm{\AA}</math> | |||
|- | |||
| <math>\angle_\mathrm{HOH}</math> || <math> 109.47^{\circ}</math> | |||
|- | |||
| <math>q_{\mathrm{O}}</math> || <math> -0.82 e</math> | |||
|- | |||
| <math>q_{\mathrm{H}}</math> || <math>q_{\mathrm{O}}/2</math> (charge neutrality) | |||
|} | |||
==References== | ==References== | ||
<references/> | |||
[[category: water]] | [[category: water]] | ||
[[category: models]] | [[category: models]] | ||
Latest revision as of 22:24, 25 June 2018
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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 SPC/F model [1] is a modified version of the simple point-charge model SPC for water. The SPC model is rigid, whilst the SPC/F model is flexible. This model gives the correct density and dielectric permittivity of water. The model implemented in the computer programs MDynaMix and Abalone.
Parameters[edit]
| parameter | value |
| kJ mol-1 | |
| (charge neutrality) |
