SCPDP model of water: Difference between revisions
Jump to navigation
Jump to search
mNo edit summary |
m (Added a little more material.) |
||
| Line 1: | Line 1: | ||
{{Stub-water}} | {{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 used to study [[water]]. It is polarisable 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]] | ||
Revision as of 18:23, 10 June 2009
|
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 used to study water. It is polarisable has a permanent dipole moment of 1.85D.
Parameters
| parameter | value |
| kJ mol-1 | |
| (charge neutrality) |
Vapour–liquid equilibrium
- 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)