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| {{Stub-water}} | | {{Stub-water}} |
| The '''SPC/F''' model
| | This model is a modified version of the simple point-charge model [[SPC]] for [[water]]. The SPC model is rigid, |
| <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>
| | whilst the '''SPC/F''' model is flexible. |
| 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]]. | |
| ==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/>
| | #[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)] |
| [[category: water]] | | [[category: water]] |
| [[category: models]] | | [[category: models]] |