SPC/E model of water

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The SPC/E (extended simple point charge model) ?UNIQ11bf423f66a234ea-ref-0000002B-QINU? ?UNIQ11bf423f66a234ea-ref-0000002C-QINU? is a slight reparameterisation of the SPC model of water, with a modified value for ?UNIQ11bf423f66a234ea-math-0000002D-QINU?. 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
 ?UNIQ11bf423f66a234ea-math-0000002E-QINU?  ?UNIQ11bf423f66a234ea-math-0000002F-QINU? Å
 ?UNIQ11bf423f66a234ea-math-00000030-QINU?  ?UNIQ11bf423f66a234ea-math-00000031-QINU? kJ mol-1
 ?UNIQ11bf423f66a234ea-math-00000032-QINU?  ?UNIQ11bf423f66a234ea-math-00000033-QINU? Å
 ?UNIQ11bf423f66a234ea-math-00000034-QINU?  ?UNIQ11bf423f66a234ea-math-00000035-QINU?
 ?UNIQ11bf423f66a234ea-math-00000036-QINU?  ?UNIQ11bf423f66a234ea-math-00000037-QINU?
 ?UNIQ11bf423f66a234ea-math-00000038-QINU?  ?UNIQ11bf423f66a234ea-math-00000039-QINU? (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 ?UNIQ11bf423f66a234ea-ref-0000003A-QINU?

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. ?UNIQ11bf423f66a234ea-ref-0000003B-QINU?

Shear viscosity

The shear viscosity for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar ?UNIQ11bf423f66a234ea-ref-0000003C-QINU? (experimental value 0.896 mPa.s ?UNIQ11bf423f66a234ea-ref-0000003D-QINU?).

Thermal conductivity

Thermal conductivity ?UNIQ11bf423f66a234ea-ref-0000003E-QINU?.



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