Difference between revisions of "SPC model of water"

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The SPC model has a [[dipole moment]] of 2.27 D.
 
The SPC model has a [[dipole moment]] of 2.27 D.
 +
==Surface tension==
 +
The [[surface tension]] has been studied for the SPC model by Vega and Miguel.
 +
*[http://dx.doi.org/10.1063/1.2715577 C. Vega and E. de Miguel "Surface tension of the most popular models of water by using the test-area simulation method", Journal of Chemical Physics '''126''' 154707 (2007)]
 
==Related models==
 
==Related models==
 
Over the years a number of variants of the SPC model have been published:
 
Over the years a number of variants of the SPC model have been published:
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*[[SPC]]
 
*[[SPC/E]]
 
*[[SPC/E]]
 
*[[SPC/F]]
 
*[[SPC/F]]

Revision as of 15:30, 2 July 2009

The simple point charge (SPC) model [1] is an empirical model of water. 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:

Thee site water model.png
parameter value
\sigma  3.166 {\mathrm {\AA}}
\epsilon 0.650 kJ mol-1
r_\mathrm{OH} 1.000\mathrm{\AA}
\angle_\mathrm{HOH} 109.47^{\circ}
q_{\mathrm{O}} -0.82 e
q_{\mathrm{H}} q_{\mathrm{O}}/2 (charge neutrality)

The SPC model has a dipole moment of 2.27 D.

Surface tension

The surface tension has been studied for the SPC model by Vega and Miguel.

Related models

Over the years a number of variants of the SPC model have been published:

References

  1. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, in: Intermolecular Forces (B. Pullman, ed.), Reidel, Dordrecht, p. 331 (1981)