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Difference between revisions of "E3B water model"

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(New page: {{Stub-water}} The '''E3B''' (effective three-body) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interacti...)
 
(opened E3B2 and E3B3 sections)
 
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The '''E3B''' (explicit [[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 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> 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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<math>E_2 = 2.349\times10^6</math> kJ/mol, <math>k_2 = 4.872</math> &Aring;<sup>-1</sup>,
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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^A = 1745.7</math> kJ/mol, <math>E^B = -4565.0</math> kJ/mol, and <math>E^C = 7606.8</math> kJ/mol.
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==E3B2==
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<ref>[http://dx.doi.org/10.1021/acs.jctc.5b00117 Craig J. Tainter, Liang Shi, and James L. Skinner "Reparametrized E3B (Explicit Three-Body) Water Model Using the TIP4P/2005 Model as a Reference", Journal of Chemical Theory and Computation '''11''' pp. 2268-2277 (2015)]</ref>
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==E3B3==
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<ref>[http://dx.doi.org/10.1063/1.4952991  Yicun Ni and J. L. Skinner "Evidence for a liquid-liquid critical point in supercooled water within the E3B3 model and a possible interpretation of the kink in the homogeneous nucleation line", Journal of Chemical Physics '''144''' 214501 (2016)]</ref>
 
==References==
 
==References==
 
<references/>
 
<references/>
 
[[category: water]]
 
[[category: water]]
 
[[category: models]]
 
[[category: models]]

Latest revision as of 15:04, 15 June 2016