Difference between revisions of "SPC/E model of water"

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| parameter || value
 
| parameter || value
 
|-   
 
|-   
| <math>\sigma</math> || <math> 3.166 {\mathrm {\AA}}</math>
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| <math>\sigma</math> || <math> 3.166 </math> &Aring;
 
|-
 
|-
 
| <math>\epsilon</math> || <math>0.650</math> kJ mol<sup>-1</sup>
 
| <math>\epsilon</math> || <math>0.650</math> kJ mol<sup>-1</sup>
 
|-
 
|-
| <math>r_\mathrm{OH}</math> || <math>1.000\mathrm{\AA}</math>
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| <math>r_\mathrm{OH}</math> || <math>1.000</math> &Aring;
 
|-
 
|-
 
| <math>\angle_\mathrm{HOH}</math> || <math>109.47^{\circ}</math>
 
| <math>\angle_\mathrm{HOH}</math> || <math>109.47^{\circ}</math>
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==Shear viscosity==
 
==Shear viscosity==
 
The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896  mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>).
 
The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896  mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>).
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==Thermal conductivity==
 +
[[Thermal conductivity]] <ref>[http://dx.doi.org/10.1063/1.4739855  Frank Römer, Anders Lervik, and Fernando Bresme "Nonequilibrium molecular dynamics simulations of the thermal conductivity of water: A systematic investigation of the SPC/E and TIP4P/2005 models", Journal of Chemical Physics '''137''' 074503 (2012)]</ref>.
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==References==
 
==References==
 
<references/>
 
<references/>

Revision as of 14:58, 19 September 2012

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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].

References

Related reading