Difference between revisions of "SPC model of water"
m (Added a section on the surface tension)
Revision as of 15:43, 23 February 2010
The simple point charge (SPC) model  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:
The SPC model has a dipole moment of 2.27 D.
The surface tension has been studied for the SPC model by Vega and Miguel.
- 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)
Over the years a number of variants of the SPC model have been published:
- 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)