SCPDP model of water: Difference between revisions
Jump to navigation
Jump to search
Carl McBride (talk | contribs) (New page: ==References== #[http://dx.doi.org/10.1063/1.472718 Ariel A. Chialvo and Peter T. Cummings "Engineering a simple polarizable model for the molecular simulation of water applicable over...) |
m (SCPDP moved to SCPDP model of water) |
||
| (3 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
{{Stub-water}} | |||
The '''SCPDP''' model | |||
<ref>[http://dx.doi.org/10.1063/1.472718 Ariel A. Chialvo and Peter T. Cummings "Engineering a simple polarizable model for the molecular simulation of water applicable over wide ranges of state conditions", Journal of Chemical Physics '''105''' pp. 8274-8281 (1996)]</ref> | |||
is similar to the [[SPC]] model for [[water]]. It is polarisable, and has a permanent [[dipole moment]] of 1.85D. | |||
==Parameters== | |||
[[Image:Thee_site_water_model.png|center|400px]] | |||
{| border="1" | |||
|- | |||
| parameter || value | |||
|- | |||
| <math>\sigma</math> || <math> ---{\mathrm {\AA}}</math> | |||
|- | |||
| <math>\epsilon</math> || <math>---</math> kJ mol<sup>-1</sup> | |||
|- | |||
| <math>r_\mathrm{OH}</math> || <math>1.000\mathrm{\AA}</math> | |||
|- | |||
| <math>\angle_\mathrm{HOH}</math> || <math>109.5^{\circ}</math> | |||
|- | |||
| <math>q_{\mathrm{O}}</math> || <math>---- e</math> | |||
|- | |||
| <math>q_{\mathrm{H}}</math> || <math>q_{\mathrm{O}}/2</math> (charge neutrality) | |||
|} | |||
==Vapour–liquid equilibrium== | |||
*[http://dx.doi.org/10.1016/S0378-3812(01)00441-1 Milan Predota , Ariel A. Chialvoa, and Peter T. Cummings "On the determination of the vapor–liquid envelope for polarizable models by Monte Carlo simulation", Fluid Phase Equilibria '''183-184''' pp. 295-300 (2001)] | |||
*[http://dx.doi.org/10.1016/S0009-2614(02)00527-4 J. L. Rivera, M. Predota, A. A. Chialvo, and P. T. Cummings "Vapor–liquid equilibrium simulations of the SCPDP model of water", Chemical Physics Letters '''357''' pp. 189-194 (2002)] | |||
==References== | ==References== | ||
<references/> | |||
[[category: water]] | [[category: water]] | ||
[[category: models]] | [[category: models]] | ||
Latest revision as of 15:43, 23 February 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 SCPDP model [1] is similar to the SPC model for water. It is polarisable, and has a permanent dipole moment of 1.85D.
Parameters[edit]
| parameter | value |
| kJ mol-1 | |
| (charge neutrality) |
Vapour–liquid equilibrium[edit]
- Milan Predota , Ariel A. Chialvoa, and Peter T. Cummings "On the determination of the vapor–liquid envelope for polarizable models by Monte Carlo simulation", Fluid Phase Equilibria 183-184 pp. 295-300 (2001)
- J. L. Rivera, M. Predota, A. A. Chialvo, and P. T. Cummings "Vapor–liquid equilibrium simulations of the SCPDP model of water", Chemical Physics Letters 357 pp. 189-194 (2002)