E3B water model: Difference between revisions

Revision as of 14:03, 11 May 2011

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

The E3B potential is given by

U = \sum_{i} \sum_{j > i} E_{i j} + \sum_{i} \sum_{j > i} \sum_{k > j} Δ E_{i j k}

where

E_{i j} = E_{i j}^{T I P 4 P} + E_{2} e^{- k_{2} r_{i j}}

where $E_{i j}^{T I P 4 P}$ represents the TIP4P model of water

and

Δ E_{i j k} = Δ E_{i j k}^{A} + Δ E_{i j k}^{B} + Δ E_{i j k}^{C}

where $E_{2} = 2.349 \times 1 0^{6}$ 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.

@@ Line 1: / Line 1: @@
 {{Stub-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> &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/>
 [[category: water]]
 [[category: models]]