SPC model of water: Difference between revisions
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(need a negative sign for charge neutrality (or an absolute value)) |
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The '''simple point charge''' (SPC) model | The '''simple point charge''' (SPC) model | ||
| UNIQ3c9329b265030360-ref-00000015-QINU | ||
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 | ||
|- | |- | ||
| | | UNIQ3c9329b265030360-math-00000016-QINU || UNIQ3c9329b265030360-math-00000017-QINUÅ | ||
|- | |- | ||
| | | UNIQ3c9329b265030360-math-00000018-QINU || UNIQ3c9329b265030360-math-00000019-QINU kJ mol<sup>-1</sup> | ||
|- | |- | ||
| | | UNIQ3c9329b265030360-math-0000001A-QINU || UNIQ3c9329b265030360-math-0000001B-QINUÅ | ||
|- | |- | ||
| | | UNIQ3c9329b265030360-math-0000001C-QINU || UNIQ3c9329b265030360-math-0000001D-QINU | ||
|- | |- | ||
| | | UNIQ3c9329b265030360-math-0000001E-QINU || UNIQ3c9329b265030360-math-0000001F-QINU | ||
|- | |- | ||
| | | UNIQ3c9329b265030360-math-00000020-QINU || UNIQ3c9329b265030360-math-00000021-QINU (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. | ||
| UNIQ3c9329b265030360-ref-00000022-QINU | ||
==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: | ||
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*[[SPC-pol]] | *[[SPC-pol]] | ||
==References== | ==References== | ||
| UNIQ3c9329b265030360-references-00000023-QINU | ||
[[category: water]] | [[category: water]] | ||
[[category: models]] | [[category: models]] | ||
Revision as of 17:02, 24 December 2014
The simple point charge (SPC) model ?UNIQ3c9329b265030360-ref-00000015-QINU? 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 |
| ?UNIQ3c9329b265030360-math-00000016-QINU? | ?UNIQ3c9329b265030360-math-00000017-QINU?Å |
| ?UNIQ3c9329b265030360-math-00000018-QINU? | ?UNIQ3c9329b265030360-math-00000019-QINU? kJ mol-1 |
| ?UNIQ3c9329b265030360-math-0000001A-QINU? | ?UNIQ3c9329b265030360-math-0000001B-QINU?Å |
| ?UNIQ3c9329b265030360-math-0000001C-QINU? | ?UNIQ3c9329b265030360-math-0000001D-QINU? |
| ?UNIQ3c9329b265030360-math-0000001E-QINU? | ?UNIQ3c9329b265030360-math-0000001F-QINU? |
| ?UNIQ3c9329b265030360-math-00000020-QINU? | ?UNIQ3c9329b265030360-math-00000021-QINU? (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. ?UNIQ3c9329b265030360-ref-00000022-QINU?
Related models
Over the years a number of variants of the SPC model have been published:
References
?UNIQ3c9329b265030360-references-00000023-QINU?