E3B water model: Difference between revisions

Revision as of 15:06, 11 May 2011

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

The E3B potential is given by

\left.U\right.=\sum _{i}\sum _{j>i}E_{ij}+\sum _{i}\sum _{j>i}\sum _{k>j}\Delta E_{ijk}

where

E_{ij}=E_{ij}^{\mathrm {TIP4P} }+E_{2}e^{-k_{2}r_{ij}}

where $E_{ij}^{\mathrm {TIP4P} }$ represents the TIP4P model of water, $E_{2}=2.349\times 10^{6}$ kJ/mol, $k_{2}=4.872$ Å^-1, and

\Delta E_{ijk}=\Delta E_{ijk}^{A}+\Delta E_{ijk}^{B}+\Delta E_{ijk}^{C}

where $E^{A}=1745.7$ 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==
@@ Line 10: / Line 9: @@
 :<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
 :<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.
 ==References==
 <references/>
 [[category: water]]
 [[category: models]]