TIP3P model of water: Difference between revisions

Revision as of 19:21, 12 February 2014

The TIP3P model of water ^[1].

The TIP3P model consists of a Lennard-Jones site for the oxygen atom, and two charge sites.

$r_{\mathrm {OH} }$ (Å)	$\angle$ HOH , deg	$\sigma$ (Å)	$\epsilon$ (kJ/mol)	q(O) (e)	q(H) (e)	q(M) (e)	$r_{\mathrm {OM} }$ (Å)
0.9572	104.52	3.15066	0.63627	-0.834	0.417	0	0

The surface tension has been studied for the TIP3P model by Vega and Miguel ^[2]

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]).

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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>.
 ==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> (&Aring;)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (&Aring;)|| <math>\epsilon</math> (kJ/mol)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (&Aring;)
+|-
+| 0.9572 || 104.52 ||  3.15066 || 0.63627 || -0.834 || 0.417 || 0 || 0
+|}
 ==Surface tension==
 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>