Difference between revisions of "TIP4P/2005 model of water"

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==References==
 
==References==
 
<references/>
 
<references/>
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'''Related reading'''
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*[http://dx.doi.org/10.1080/00268970902784926 Helena L. Pi,  Juan L. Aragones,  Carlos Vega,  Eva G. Noya,  Jose L. F. Abascal,  Miguel A. Gonzalez and Carl McBride "Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima", Molecular Physics  '''107''' pp. 365-374 (2009)]
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==External links and resources==
 
==External links and resources==
 
*[http://emoles.quim.ucm.es/pdf/aiche_talk_web.pdf Presentation: Comparing the performance of TIP4P/2005 with other water models]
 
*[http://emoles.quim.ucm.es/pdf/aiche_talk_web.pdf Presentation: Comparing the performance of TIP4P/2005 with other water models]

Revision as of 10:42, 21 May 2009

The TIP4P/2005 model [1] is a re-parameterisation of the original TIP4P potential for simulations of water. TIP4P/2005 is a rigid planar model, having a similar geometry to the Bernal and Fowler model.

Parameters

Water empirical1.png


r_{\mathrm {OH}} (Å) \angleHOH , deg \sigma (Å) \epsilon/k (K) q(O) (e) q(H) (e) q(M) (e) r_{\mathrm {OM}} (Å)
0.9572 104.52 3.1589 93.2 0 0.5564 -2q(H) 0.1546


Phase diagram

The phase diagram of the TIP4P/2005 model is given in a publication by Abascal, Sanz and Vega.

Liquid-vapour equilibria

Plastic crystal phases

Recent simulations have suggested the possibility of a plastic crystal phase or phases for water.

Surface tension

The surface tension has been studied for the TIP4P/2005 model by Vega and Miguel.

Self-diffusion coefficient

The TIP4P/2005 potential has a self-diffusion coefficient, in bulk water at 298 K, of 0.21 Å2 ps−1 in a classical simulation of 216 water molecules (experimental value: 0.23 Å2 ps−1).

References

Related reading

External links and resources

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