SPC/E model of water: Difference between revisions

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{{Stub-water}}
{{Stub-water}}
The extended simple point charge model, '''SPC/E''' is a slight reparameterisation  of the [[SPC]] model of [[water]], with a modified value for <math>q_{\mathrm{O}}</math>.
The '''SPC/E''' (extended simple point charge model) <ref>[http://dx.doi.org/10.1021/j100308a038  H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma "The missing term in effective pair potentials", Journal of Physical Chemistry '''91''' pp. 6269 - 6271 (1987)]</ref>
<ref>[http://dx.doi.org/10.1063/1.2841127 Swaroop Chatterjee, Pablo G. Debenedetti, Frank H. Stillinger, and Ruth M. Lynden-Bell "A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models", Journal of Chemical Physics '''128''' 124511 (2008)]</ref> is a slight reparameterisation  of the [[SPC]] model of [[water]], with a modified value for <math>q_{\mathrm{O}}</math>.
The molecule is modelled as
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. 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:
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The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I).
The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I).
==Surface tension==
==Surface tension==
The [[surface tension]] has been studied for the SPC/E model by Vega and Miguel.
The [[surface tension]] has been studied for the SPC/E model by Vega and Miguel
*[http://dx.doi.org/10.1063/1.2715577 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)]
<ref>[http://dx.doi.org/10.1063/1.2715577 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)]</ref>
==Phase diagram==
==Phase diagram==
[[Image:SPC_E_phase_diagram.png|right|400px]]
[[Image:SPC_E_phase_diagram.png|right|400px]]
===Plastic crystal phases===
===Plastic crystal phases===
Recent simulations have demonstrated the existence of  [[Plastic crystals | plastic crystal]] phases for the SPC/E model.
Recent simulations have demonstrated the existence of  [[Plastic crystals | plastic crystal]] phases for the SPC/E model.
*[http://dx.doi.org/10.1063/1.3156856  J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]
<ref>[http://dx.doi.org/10.1063/1.3156856  J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]</ref>
==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>).
==References==
==References==
#[http://dx.doi.org/10.1021/j100308a038  H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma "The missing term in effective pair potentials", Journal of Physical Chemistry '''91''' pp. 6269 - 6271 (1987)]
<references/>
#[http://dx.doi.org/10.1063/1.2841127 Swaroop Chatterjee, Pablo G. Debenedetti, Frank H. Stillinger, and Ruth M. Lynden-Bell "A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models", Journal of Chemical Physics '''128''' 124511 (2008)]
[[category: water]]
[[category: water]]
[[category: models]]
[[category: models]]

Revision as of 15:24, 5 March 2010

This article is a 'stub' about water and/or ice. It has no, or next to no, content. It is here at the moment to help form part of the structure of SklogWiki. If you add material to this article, remove the {{Stub-water}} template from this page.

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 . 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:

parameter value
kJ mol-1
(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

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]).

References