Editing TIP4PQ/2005 model of water

The '''TIP4PQ/2005''' model
<ref>[http://arxiv.org/abs/0906.3967 Carl McBride, Carlos Vega, Eva G. Noya, Rafael Ramirez, Luis M. Sese "Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005", Journal of Chemical Physics (accepted for publication) (arXiv:0906.3967v1)]</ref>
is a re-parameterisation of the [[TIP4P/2005]] potential for [[Path integral formulation |quantum path integral simulations]] of [[water]], in particular for the [[ice phases]].
The difference between the TIP4P/2005 and the TIP4PQ/2005 models is the [[dipole moment]], which increases from 2.305D to 2.38D thanks to the difference in the 
charges: TIP4P/2005 q(H) (e) is 0.5564 whereas for the TIP4PQ/2005  model this becomes  0.5764e.
==Parameters==
[[Image:Four_site_water_model.png‎|center|400px]]


{| style="width:65%; height:100px" border="1"
|- 
| <math>r_{\mathrm {OH}}</math> (&Aring;)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (&Aring;)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (&Aring;) 
|- 
| 0.9572 || 104.52 ||  3.1589 || 93.2 || 0 || 0.5764 || -2q(H) || 0.1546
|}
==Phase diagram==
The [[Phase diagrams | phase diagram]] of the TIP4PQ/2005 model  in the [[Phase diagrams: Pressure-temperature plane |pressure-temperature plane]] (adapted from Fig. 3 of <ref>[http://dx.doi.org/10.1039/C2CP40962C Carl McBride,  Eva G. Noya,  Juan L. Aragones, Maria M. Conde and Carlos Vega "The phase diagram of water from quantum simulations", Physical Chemistry Chemical Physics  '''14''' pp. 10140-10146 (2012)]</ref>)
:[[Image:TIP4PQ_2005_phase_diagram.png|500px]]

==Density maximum==
The TIP4PQ/2005 model has a [[Liquid phase density maximum | density maximum in the liquid phase]] at 280K <ref>[http://dx.doi.org/10.1063/1.3239471 E. G. Noya, C. Vega, L. M. Sesé, and R. Ramírez "Quantum effects on the maximum in density of water as described by the TIP4PQ/2005 model", Journal of Chemical Physics '''131''' 124518 (2009)]</ref>.

==References==
<references/>
'''Related reading'''
*[http://dx.doi.org/10.1063/1.3298879 C. Vega, M. M. Conde, C. McBride, J. L. F. Abascal, E. G. Noya, R. Ramirez, and L. M. Sesé "Heat capacity of water: A signature of nuclear quantum effects", Journal of Chemical Physics '''132''' 046101 (2010)]
*[http://dx.doi.org/10.1021/jp910770y Briesta S. González, Eva G. Noya, Carlos Vega and Luis M. Sesé "Nuclear Quantum Effects in Water Clusters: The Role of the Molecular Flexibility", Journal of Physical Chemistry B (Article ASAP) (2010)]

[[Category: Water]]
[[Category: Models]]
{{numeric}}