SPC/E model of water

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The SPC/E (extended simple point charge model) [1] [2] is a slight reparameterisation of the SPC model of water, with a modified value for q_{\mathrm{O}}. 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 Å
\epsilon 0.650 kJ mol-1
r_\mathrm{OH} 1.000 Å
\angle_\mathrm{HOH} 109.47^{\circ}
q_{\mathrm{O}} -0.8476 e
q_{\mathrm{H}} q_{\mathrm{O}}/2 (charge neutrality)

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

Surface tension

The surface tension has been studied for the SPC/E model by Vega and Miguel [3]

Phase diagram

SPC E phase diagram.png

Plastic crystal phases

Recent simulations have demonstrated the existence of plastic crystal phases for the SPC/E model. [4]

Shear viscosity

The shear viscosity for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar [5] (experimental value 0.896 mPa.s [6]).

Thermal conductivity

Thermal conductivity [7].


Related reading