Editing SPC model of water
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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. | ||
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==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: | ||
*[[SPC | *[[SPC]] | ||
*[[SPC/E]] | *[[SPC/E]] | ||
*[[SPC/F]] | *[[SPC/F]] | ||
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*[[SPC/Fw]] | *[[SPC/Fw]] | ||
*[[SPC/HW]] | *[[SPC/HW]] | ||
*[[SPCP]] | *[[SPCP]] | ||
*[[SPC-pol]] | *[[SPC-pol]] | ||
==References== | ==References== | ||
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[[category: water]] | [[category: water]] | ||
[[category: models]] | [[category: models]] |