E3B water model: Difference between revisions

From SklogWiki
Jump to navigation Jump to search
(Added the model)
(opened E3B2 and E3B3 sections)
 
(One intermediate revision by the same user not shown)
Line 1: Line 1:
{{Stub-water}}
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 [[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==
The E3B potential is given by
The E3B potential is given by
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> &Aring;<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 <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.
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.

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]