# Difference between revisions of "SPC model of water"

Carl McBride (talk | contribs) m (Reverted edits by Jeffcomer (talk) to last revision by Carl McBride) |
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The '''simple point charge''' (SPC) model | The '''simple point charge''' (SPC) model | ||

− | + | <ref>H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, in: Intermolecular Forces (B. Pullman, ed.), Reidel, Dordrecht (1981) p. 331 ISBN 902771326X</ref> | |

is an [[water models | empirical model of water]]. The molecule is modelled as | is an [[water models | empirical model of water]]. The molecule is modelled as | ||

a rigid isosceles triangle, having charges situated on each of the three atoms. As well as [[Coulomb's law |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. As well as [[Coulomb's law |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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| parameter || value | | parameter || value | ||

|- | |- | ||

− | | | + | | <math>\sigma</math> || <math> 3.166</math>Å |

|- | |- | ||

− | | | + | | <math>\epsilon</math> || <math>0.650</math> kJ mol<sup>-1</sup> |

|- | |- | ||

− | | | + | | <math>r_\mathrm{OH}</math> || <math>1.000</math>Å |

|- | |- | ||

− | | | + | | <math>\angle_\mathrm{HOH}</math> || <math>109.47^{\circ}</math> |

|- | |- | ||

− | | | + | | <math>q_{\mathrm{O}}</math> || <math>-0.82 e</math> |

|- | |- | ||

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

|} | |} | ||

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==Surface tension== | ==Surface tension== | ||

The [[surface tension]] has been studied for the SPC model by Vega and Miguel. | The [[surface tension]] has been studied for the SPC model by Vega and Miguel. | ||

− | + | <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> | |

==Related models== | ==Related models== | ||

Over the years a number of variants of the SPC model have been published: | Over the years a number of variants of the SPC model have been published: | ||

Line 38: | Line 38: | ||

*[[SPC-pol]] | *[[SPC-pol]] | ||

==References== | ==References== | ||

− | + | <references/> | |

[[category: water]] | [[category: water]] | ||

[[category: models]] | [[category: models]] |

## Revision as of 15:30, 29 December 2014

The **simple point charge** (SPC) model
^{[1]}
is an empirical model of water. The molecule is modelled as
a rigid isosceles triangle, having charges situated on each of the three atoms. As well as 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 model has a dipole moment of 2.27 D.

## Surface tension

The surface tension has been studied for the SPC model by Vega and Miguel.
^{[2]}

## Related models

Over the years a number of variants of the SPC model have been published:

## References

- ↑ H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, in: Intermolecular Forces (B. Pullman, ed.), Reidel, Dordrecht (1981) p. 331 ISBN 902771326X
- ↑ 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)