TIP3P model of water: Difference between revisions
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The '''TIP3P''' model of [[water]] <ref>[http://dx.doi.org/10.1063/1.445869 William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger W. Impey and Michael L. Klein "Comparison of simple potential functions for simulating liquid water", Journal of Chemical Physics '''79''' pp. 926-935 (1983)]</ref>. | The '''TIP3P''' model of [[water]] <ref>[http://dx.doi.org/10.1063/1.445869 William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger W. Impey and Michael L. Klein "Comparison of simple potential functions for simulating liquid water", Journal of Chemical Physics '''79''' pp. 926-935 (1983)]</ref>. | ||
==Parameters== | ==Parameters== | ||
The TIP3P model consists of a [[Lennard-Jones model | Lennard-Jones site]] for the [[oxygen]] atom, and two charge sites. | |||
::[[Image:Four_site_water_model.png|400px]] | |||
{| style="width:60%; height:100px" border="1" | |||
|- | |||
| <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon</math> (kJ/mol)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å) | |||
|- | |||
| 0.9572 || 104.52 || 3.15066 || 0.63627 || -0.834 || 0.417 || 0 || 0 | |||
|} | |||
==Surface tension== | ==Surface tension== | ||
The [[surface tension]] has been studied for the TIP3P model by Vega and Miguel | The [[surface tension]] has been studied for the TIP3P 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> | ||
==Shear viscosity== | ==Shear viscosity== | ||
The [[shear viscosity]] for the TIP3P model is 0.321 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref>. | The [[shear viscosity]] for the TIP3P model is 0.321 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>). | ||
==References== | ==References== | ||
<references/> | <references/> | ||
;Related reading | |||
*[http://dx.doi.org/10.1063/1.3548869 Péter T. Kiss and András Baranyai "Sources of the deficiencies in the popular SPC/E and TIP3P models of water", Journal of Chemical Physics '''134''' 054106 (2011)] | |||
[[category:models]] | [[category:models]] | ||
[[category:water]] | [[category:water]] | ||
Latest revision as of 18:51, 12 February 2014
Parameters[edit]
The TIP3P model consists of a Lennard-Jones site for the oxygen atom, and two charge sites.
| (Å) | HOH , deg | (Å) | (kJ/mol) | q(O) (e) | q(H) (e) | q(M) (e) | (Å) |
| 0.9572 | 104.52 | 3.15066 | 0.63627 | -0.834 | 0.417 | 0 | 0 |
Surface tension[edit]
The surface tension has been studied for the TIP3P model by Vega and Miguel [2]
Shear viscosity[edit]
The shear viscosity for the TIP3P model is 0.321 mPa.s at 298 K and 1 bar [3] (experimental value 0.896 mPa.s [4]).
References[edit]
- ↑ William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger W. Impey and Michael L. Klein "Comparison of simple potential functions for simulating liquid water", Journal of Chemical Physics 79 pp. 926-935 (1983)
- ↑ 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)
- ↑ Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics 132 096101 (2010)
- ↑ Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data 49 pp. 1064-1069 (2004)
- Related reading