# Difference between revisions of "SPC/E model of water"

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Carl McBride (talk | contribs) m (Started a section on the plastic crystal phases.) |
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| <math>q_{\mathrm{H}}</math> || <math>q_{\mathrm{O}}/2</math> (charge neutrality) | | <math>q_{\mathrm{H}}</math> || <math>q_{\mathrm{O}}/2</math> (charge neutrality) | ||

|} | |} | ||

− | The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I), | + | The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I). |

+ | ==Plastic crystal phases== | ||

+ | Recent simulations have demonstrated the existence of [[Plastic crystals | plastic crystal]] phases for the SPC/E model. | ||

+ | *[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)] | ||

==References== | ==References== | ||

#[http://dx.doi.org/10.1021/j100308a038 H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma "The missing term in effective pair potentials", Journal of Physical Chemistry '''91''' pp. 6269 - 6271 (1987)] | #[http://dx.doi.org/10.1021/j100308a038 H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma "The missing term in effective pair potentials", Journal of Physical Chemistry '''91''' pp. 6269 - 6271 (1987)] |

## Revision as of 11:14, 29 June 2009

The extended simple point charge model, **SPC/E** is a slight reparameterisation of the SPC model of water, with a modified value for .
The molecule is modelled as
a rigid isosceles triangle, having charges situated on each of the three atoms. Apart from Coulombic interactions, the molecules interact via long-range Lennard-Jones sites, situated on the oxygen atoms. The parameters are as follows:

parameter | value |

kJ mol^{-1}
| |

(charge neutrality) |

The SPC/E model has a dipole moment of 2.351 D. (Ref. 1 Table I).

## Plastic crystal phases

Recent simulations have demonstrated the existence of plastic crystal phases for the SPC/E model.

## References

- H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma "The missing term in effective pair potentials", Journal of Physical Chemistry
**91**pp. 6269 - 6271 (1987) - Swaroop Chatterjee, Pablo G. Debenedetti, Frank H. Stillinger, and Ruth M. Lynden-Bell "A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models", Journal of Chemical Physics
**128**124511 (2008)