E3B water model: Difference between revisions
Carl McBride (talk | contribs) (Added the model) |
Carl McBride (talk | contribs) m (Slight tidy) |
||
| Line 1: | Line 1: | ||
The '''E3B''' (effective [[Many-body interactions |three-body]]) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B '''112''' pp. 8311-8318 (2008)]</ref><ref>[http://dx.doi.org/10.1063/1.3587053 C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner "Robust three-body water simulation model", Journal of Chemical Physics '''134''' 184501 (2011)]</ref> of [[water]]. | The '''E3B''' (effective [[Many-body interactions |three-body]]) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B '''112''' pp. 8311-8318 (2008)]</ref><ref>[http://dx.doi.org/10.1063/1.3587053 C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner "Robust three-body water simulation model", Journal of Chemical Physics '''134''' 184501 (2011)]</ref> of [[water]]. | ||
==Parameters== | ==Parameters== | ||
| Line 10: | Line 9: | ||
:<math>E_{ij} = E_{ij}^{\mathrm{TIP4P}} + E_2 e^{-k_2r_{ij}} </math> | :<math>E_{ij} = E_{ij}^{\mathrm{TIP4P}} + E_2 e^{-k_2r_{ij}} </math> | ||
where <math>E_{ij}^{\mathrm{TIP4P}}</math> represents the [[TIP4P model of water]] | where <math>E_{ij}^{\mathrm{TIP4P}}</math> represents the [[TIP4P model of water]], | ||
<math>E_2 = 2.349\times10^6</math> kJ/mol, <math>k_2 = 4.872</math> Å<sup>-1</sup>, | |||
and | and | ||
:<math>\Delta E_{ijk} =\Delta E_{ijk}^A + \Delta E_{ijk}^B + \Delta E_{ijk}^C </math> | :<math>\Delta E_{ijk} =\Delta E_{ijk}^A + \Delta E_{ijk}^B + \Delta E_{ijk}^C </math> | ||
where | where <math>E^A = 1745.7</math> kJ/mol, <math>E^B = -4565.0</math> kJ/mol, and <math>E^C = 7606.8</math> kJ/mol. | ||
==References== | ==References== | ||
<references/> | <references/> | ||
[[category: water]] | [[category: water]] | ||
[[category: models]] | [[category: models]] | ||
Revision as of 15:06, 11 May 2011
The E3B (effective three-body) model[1][2] of water.
Parameters
The E3B potential is given by
- Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle \left.U\right.=\sum _{i}\sum _{j>i}E_{ij}+\sum _{i}\sum _{j>i}\sum _{k>j}\Delta E_{ijk}}
where
- Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle E_{ij}=E_{ij}^{\mathrm {TIP4P} }+E_{2}e^{-k_{2}r_{ij}}}
where Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle E_{ij}^{\mathrm {TIP4P} }} represents the TIP4P model of water, Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle E_{2}=2.349\times 10^{6}} kJ/mol, Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle k_{2}=4.872} Å-1, and
where Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle E^{A}=1745.7} kJ/mol, Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle E^{B}=-4565.0} kJ/mol, and Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle E^{C}=7606.8} kJ/mol.
References
- ↑ R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B 112 pp. 8311-8318 (2008)
- ↑ C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner "Robust three-body water simulation model", Journal of Chemical Physics 134 184501 (2011)