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# Difference between revisions of "E3B water model"

Carl McBride (talk | contribs) (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...) |
Carl McBride (talk | contribs) (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''' ( | + | ==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]], | ||

+ | <math>E_2 = 2.349\times10^6</math> kJ/mol, <math>k_2 = 4.872</math> Å<sup>-1</sup>, | ||

+ | and | ||

+ | |||

+ | :<math>\Delta E_{ijk} =\Delta E_{ijk}^A + \Delta E_{ijk}^B + \Delta E_{ijk}^C </math> | ||

+ | |||

+ | 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. | ||

+ | ==E3B2== | ||

+ | <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> | ||

+ | ==E3B3== | ||

+ | <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

The **E3B** (explicit three-body) model^{[1]}^{[2]} of water.

## Contents

## Parameters[edit]

The E3B potential is given by

where

where represents the TIP4P model of water,
kJ/mol, Å^{-1},
and

where kJ/mol, kJ/mol, and kJ/mol.

## E3B2[edit]

^{[3]}

## E3B3[edit]

^{[4]}

## References[edit]

- ↑ 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) - ↑ 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) - ↑ 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)