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Difference between revisions of "E3B water model"

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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]].
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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]].
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==Parameters==
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The E3B potential is given by
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:<math> \left. U  \right.= \sum_i \sum_{j>i} E_{ij}  + \sum_i \sum_{j>i}\sum_{k>j} \Delta E_{ijk} </math>
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where
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:<math>E_{ij} = E_{ij}^{\mathrm{TIP4P}} + E_2 e^{-k_2r_{ij}} </math>
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where <math>E_{ij}^{\mathrm{TIP4P}}</math> represents the [[TIP4P model of water]]
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and
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:<math>\Delta E_{ijk}  =\Delta E_{ijk}^A  +  \Delta E_{ijk}^B  +  \Delta E_{ijk}^C </math>
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where <math>E_2 = 2.349\times10^6</math> kJ/mol, <math>k_2 = 4.872</math> &Aring;<sup>-1</sup>, <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 15:03, 11 May 2011

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The E3B (effective three-body) model[1][2] of water.

Parameters

The E3B potential is given by

 \left. U  \right.= \sum_i \sum_{j>i} E_{ij}  + \sum_i \sum_{j>i}\sum_{k>j} \Delta E_{ijk}

where

E_{ij} = E_{ij}^{\mathrm{TIP4P}} + E_2 e^{-k_2r_{ij}}

where E_{ij}^{\mathrm{TIP4P}} represents the TIP4P model of water

and

\Delta E_{ijk}  =\Delta E_{ijk}^A  +  \Delta E_{ijk}^B  +  \Delta E_{ijk}^C

where E_2 = 2.349\times10^6 kJ/mol, k_2 = 4.872 Å-1, E^A = 1745.7 kJ/mol, E^B = -4565.0 kJ/mol, and E^C = 7606.8 kJ/mol.

References