TIP4P-HB model of water: Difference between revisions

Revision as of 13:37, 28 December 2007

The TIP4P-HB model is a re-parameterisation of the original TIP4P potential for simulations of ice phases. The TIP4P-HB model incorporates a dipole moment.

Parameters

r_OH (nm)	$\angle$ HOH (deg)	$\sigma _{0}$ O (nm)	$\epsilon _{o}$ O (kJmol^-1)	$\|U_{min}^{OH}\|$ (kJmol^-1)	q_H (e)	$r_{\sigma }^{OH}$ (nm)	r_OM (nm)	$\mu$ (D)
0.09572	104.52	0.31536	0.6487	10.46	0.4415	0.14	0.015	1.85

References

V. E. Petrenko, M. L. Antipova, A. V. Borovkov and O. V. Ved’ "New model pair potential for water. Effect of inclusion of specific O⋯H interactions on the topology and dynamics of the hydrogen-bond network", Russian Journal of General Chemistry 77 pp. 1700-1707 (2007)

@@ Line 6: / Line 6: @@
 {| style="width:75%; height:100px" border="1"
 |-
-| r (OH) (nm)|| <math>\angle</math>HOH , deg|| <math>\sigma_0</math> (nm)|| <math>\epsilon_o</math> (kJmol<sup>-1</sup>)|| <math>|U_{min}^{OH}| </math>(kJmol<sup>-1</sup>) || q(H) (e) ||  <math>r_{\sigma}^{OH}</math> (nm) ||  r<sub>OM</sub> (nm) ||<math>\mu</math> (D)
+| r<sub>OH</sub> (nm)|| <math>\angle</math>HOH  (deg)|| <math>\sigma_0</math>O (nm)|| <math>\epsilon_o</math>O (kJmol<sup>-1</sup>)|| <math>|U_{min}^{OH}| </math>(kJmol<sup>-1</sup>) || q<sub>H</sub> (e) ||  <math>r_{\sigma}^{OH}</math> (nm) ||  r<sub>OM</sub> (nm) ||<math>\mu</math> (D)
 |-
 | 0.09572 || 104.52 ||  0.31536 || 0.6487 || 10.46 || 0.4415  || 0.14 ||  0.015 || 1.85
 |}
 ==References==
 *[http://dx.doi.org/10.1134/S1070363207100076 	V. E. Petrenko, M. L. Antipova, A. V. Borovkov and O. V. Ved’ "New model pair potential for water. Effect of inclusion of specific O⋯H interactions on the topology and dynamics of the hydrogen-bond network", 	Russian Journal of General Chemistry '''77''' pp. 1700-1707 (2007)]
 [[Category: Water]]
 [[Category: Models]]

TIP4P-HB model of water: Difference between revisions

Revision as of 13:37, 28 December 2007

Parameters

References

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