SPC/F model of water: Difference between revisions
Jump to navigation
Jump to search
m (Changed reference to Cite format.) |
|||
| (2 intermediate revisions by one other user not shown) | |||
| Line 4: | Line 4: | ||
is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid, | 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/> | <references/> | ||
[[category: water]] | [[category: water]] | ||
[[category: models]] | [[category: models]] | ||
Latest revision as of 22:24, 25 June 2018
|
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) |
