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

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| <math>q_{\mathrm{O}}</math> || <math>-0.8476 e</math> | | <math>q_{\mathrm{O}}</math> || <math>-0.8476 e</math> | ||

|- | |- | ||

− | | <math>q_{\mathrm{H}}</math> || <math>q_{\mathrm{O}}/2</math> (charge neutrality) | + | | <math>q_{\mathrm{H}}</math> || <math>|q_{\mathrm{O}}|/2</math> (charge neutrality) |

|} | |} | ||

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). |

## Latest revision as of 14:30, 4 February 2015

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 |

Å | |

kJ mol^{-1}
| |

Å | |

(charge neutrality) |

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

## Contents

## Surface tension[edit]

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

## Phase diagram[edit]

### Plastic crystal phases[edit]

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

## Shear viscosity[edit]

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[edit]

Thermal conductivity ^{[7]}.

## References[edit]

- ↑ 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) - ↑ 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) - ↑ 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) - ↑ J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics
**130**244504 (2009) - ↑ Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics
**132**096101 (2010) - ↑ 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) - ↑ 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)

- Related reading