E3B water model: Difference between revisions
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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]]. | 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== | |||
The E3B potential is given by | |||
:<math> \left. U \right.= \sum_i \sum_{j>i} E_{ij} + \sum_i \sum_{j>i}\sum_{k>j} \Delta E_{ijk} </math> | |||
where | |||
:<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]] | |||
and | |||
:<math>\Delta E_{ijk} =\Delta E_{ijk}^A + \Delta E_{ijk}^B + \Delta E_{ijk}^C </math> | |||
where <math>E_2 = 2.349\times10^6</math> kJ/mol, <math>k_2 = 4.872</math> Å<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
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \left. U \right.= \sum_i \sum_{j>i} E_{ij} + \sum_i \sum_{j>i}\sum_{k>j} \Delta E_{ijk} }
where
where Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E_{ij}^{\mathrm{TIP4P}}} represents the TIP4P model of water
and
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \Delta E_{ijk} =\Delta E_{ijk}^A + \Delta E_{ijk}^B + \Delta E_{ijk}^C }
where Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E_2 = 2.349\times10^6} kJ/mol, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle k_2 = 4.872} Å-1, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E^A = 1745.7} kJ/mol, kJ/mol, and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\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)