SPC model of water: Difference between revisions

Revision as of 16:15, 19 November 2010

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. As well as Coulombic interactions, the molecules interact via long-range Lennard-Jones sites, situated on the oxygen atoms. The parameters are as follows:

parameter	value
$\sigma$	$3.166{\mathrm {\AA} }$
$\epsilon$	$0.650$ kJ mol^-1
$r_{\mathrm {OH} }$	$1.000\mathrm {\AA}$
$\angle _{\mathrm {HOH} }$	$109.47^{\circ }$
$q_{\mathrm {O} }$	$-0.82e$
$q_{\mathrm {H} }$	$q_{\mathrm {O} }/2$ (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.

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

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

References

↑ H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, in: Intermolecular Forces (B. Pullman, ed.), Reidel, Dordrecht (1981) p. 331 ISBN 902771326X

[1] H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, in: Intermolecular Forces (B. Pullman, ed.), Reidel, Dordrecht (1981) p. 331 ISBN 902771326X

[1]

@@ Line 1: / Line 1: @@
 The '''simple point charge''' (SPC) model
-<ref>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)</ref>
+<ref>H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, in: Intermolecular Forces (B. Pullman, ed.), Reidel, Dordrecht (1981) p. 331 ISBN 902771326X</ref>
 is an [[water models | 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 model | Lennard-Jones]] sites, situated  on the  oxygen atoms. The parameters are as follows:
+a rigid isosceles triangle, having charges situated on each of the three atoms. As well as [[Coulomb's law |Coulombic interactions]], the molecules interact via long-range [[Lennard-Jones model | Lennard-Jones]] sites, situated  on the  oxygen atoms. The parameters are as follows:
 [[Image:Thee_site_water_model.png‎|center|400px]]
 {| border="1"

SPC model of water: Difference between revisions

Revision as of 16:15, 19 November 2010

Surface tension

Related models

References

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