Carl McBride: Created page with "The '''TIP4P/ε''' model [http://dx.doi.org/10.1021/jp410865y Raúl Fuentes-Azcatl and José Alejandre "Non-Polarizable Force Field of Water Based on the Dielectri..."

2014-03-13T16:06:14Z

Created page with "The '''TIP4P/ε''' model <ref>[http://dx.doi.org/10.1021/jp410865y Raúl Fuentes-Azcatl and José Alejandre "Non-Polarizable Force Field of Water Based on the Dielectri..."

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The '''TIP4P/ε''' model
<ref>[http://dx.doi.org/10.1021/jp410865y Raúl Fuentes-Azcatl and José Alejandre "Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε", Journal of Physical Chemistry B '''118''' pp. 1263-1272 (2014)]</ref>
is a re-parameterisation of the original [[TIP4P]] potential for [[Computer simulation techniques | simulations]] of [[water]].
TIP4P/ε is a rigid planar model, having a similar geometry to that of the [[BF |Bernal and Fowler model]].
==Parameters==
The TIP4P/ε model consists of a [[Lennard-Jones model | Lennard-Jones site]] for the [[oxygen]] atom, and three charge sites.
::[[Image:Four_site_water_model.png‎|400px]]

{| style="width:65%; height:100px" border="1"
|-
| <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon/k_B</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å)
|-
| 0.9572 || 104.52 || 3.165 || 93.0 || 0 || 0.527 || -2q(H) || 0.105
|}
The TIP4P/ε model has a [[dipole moment]] of 2.4345 D. (Ref. 1 Table I).
==References==
<references/>
;Related reading

[[Category: Water]]
[[Category: Models]]
{{numeric}}

TIP4P/ε water model - Revision history

Carl McBride: Created page with "The '''TIP4P/ε''' model [http://dx.doi.org/10.1021/jp410865y Raúl Fuentes-Azcatl and José Alejandre "Non-Polarizable Force Field of Water Based on the Dielectri..."