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

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==Structure factor== | ==Structure factor== | ||

The [[structure factor]], in particular for small wave vectors, has been calculated by Sedlmeier, Horinek and Netz <ref>[http://dx.doi.org/10.1021/ja1064137 Felix Sedlmeier, Dominik Horinek, and Roland R. Netz "Spatial Correlations of Density and Structural Fluctuations in Liquid Water: A Comparative Simulation Study", Journal of the American Chemical Society Article ASAP (2011)]</ref>, who observe that the TIP4P/2005 model yields an "almost quantitative agreement". | The [[structure factor]], in particular for small wave vectors, has been calculated by Sedlmeier, Horinek and Netz <ref>[http://dx.doi.org/10.1021/ja1064137 Felix Sedlmeier, Dominik Horinek, and Roland R. Netz "Spatial Correlations of Density and Structural Fluctuations in Liquid Water: A Comparative Simulation Study", Journal of the American Chemical Society Article ASAP (2011)]</ref>, who observe that the TIP4P/2005 model yields an "almost quantitative agreement". | ||

− | + | ==Virial coefficients== | |

+ | The [[second virial coefficient]] has been calculated by Chialvo et al <ref>[http://dx.doi.org/10.1016/j.molliq.2006.08.018 Ariel A. Chialvo, Albert Bartók and András Baranyai "On the re-engineered TIP4P water models for the prediction of vapor–liquid equilibrium", Journal of Molecular Liquids '''129''' pp. 120-124 (2006)]</ref>. | ||

==References== | ==References== | ||

<references/> | <references/> |

## Revision as of 13:12, 20 January 2011

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 that of the Bernal and Fowler model.

## Contents

## Parameters

The TIP4P/2005 model consists of a Lennard-Jones site for the oxygen atom, and three charge sites.

(Å) | HOH , deg | (Å) | (K) | q(O) (e) | q(H) (e) | q(M) (e) | (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 in the pressure-temperature plane (adapted from Fig. 9a of ^{[2]})
is given in a publication by Abascal, Sanz and Vega ^{[3]}

and for negative pressures in the publication
^{[4]}

#### Liquid-vapour equilibria

^{[5]}

#### Plastic crystal phases

Recent simulations have suggested the possibility of a plastic crystal phase or phases for water ^{[2]}^{[6]}

## Surface tension

The surface tension has been studied for the TIP4P/2005 model
^{[7]}
^{[8]}
^{[9]}

## Self-diffusion coefficient

The TIP4P/2005 potential has a self-diffusion coefficient, in bulk water at 298 K, of 0.21 Å^{2} ps^{−1} in a classical simulation of 216 water molecules (experimental value: 0.23 Å^{2} ps^{−1})
^{[10]}.

## Shear viscosity

The shear viscosity for the TIP4P/2005 model is 0.855 mPa.s at 298 K and 1 bar ^{[11]} (experimental value 0.896 mPa.s ^{[12]}).

## Liquid-liquid critical point

For the TIP4P/2005 model the liquid-liquid critical point is located at K, bar and having a density of g/cm^{3} ^{[13]}.

## Structure factor

The structure factor, in particular for small wave vectors, has been calculated by Sedlmeier, Horinek and Netz ^{[14]}, who observe that the TIP4P/2005 model yields an "almost quantitative agreement".

## Virial coefficients

The second virial coefficient has been calculated by Chialvo et al ^{[15]}.

## References

- ↑ J. L. F. Abascal and C. Vega "A general purpose model for the condensed phases of water: TIP4P/2005", Journal of Chemical Physics,
**123**234505 (2005) - ↑
^{2.0}^{2.1}J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics**130**244504 (2009) Cite error: Invalid`<ref>`

tag; name "multiple2" defined multiple times with different content - ↑ Jose L. F. Abascal, Eduardo Sanz and Carlos Vega "Triple points and coexistence properties of the dense phases of water calculated using computer simulation", Physical Chemistry Chemical Physics
**11**pp. 556-562 (2009) - ↑ M. M. Conde, C. Vega, G. A. Tribello, and B. Slater "The phase diagram of water at negative pressures: Virtual ices", Journal of Chemical Physics
**131**034510 (2009) - ↑ C. Vega, J. L. F. Abascal and I. Nezbeda "Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice" Journal of Chemical Physics
**125**034503 (2006) - ↑ J. L. Aragones, M. M. Conde, E. G. Noya and C. Vega "The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase", Physical Chemistry Chemical Physics
**11**pp. 543- (2009) - ↑ 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) - ↑ José Alejandre and Gustavo A. Chapela "The surface tension of TIP4P/2005 water model using the Ewald sums for the dispersion interactions", Journal of Chemical Physics
**132**014701 (2010) - ↑ J. M. Míguez, D. González-Salgado, J. L. Legido, and M. M. Piñeiro "Calculation of interfacial properties using molecular simulation with the reaction field method: Results for different water models", Journal of Chemical Physics
**132**184102 (2010) - ↑ Thomas E. Markland, Scott Habershon, and David E. Manolopoulos "Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice", Journal of Chemical Physics
**128**194506 (2008) - ↑ 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) - ↑ José L. F. Abascal and Carlos Vega "Widom line and the liquid–liquid critical point for the TIP4P/2005 water model", Journal of Chemical Physics
**133**234502 (2010) - ↑ Felix Sedlmeier, Dominik Horinek, and Roland R. Netz "Spatial Correlations of Density and Structural Fluctuations in Liquid Water: A Comparative Simulation Study", Journal of the American Chemical Society Article ASAP (2011)
- ↑ Ariel A. Chialvo, Albert Bartók and András Baranyai "On the re-engineered TIP4P water models for the prediction of vapor–liquid equilibrium", Journal of Molecular Liquids
**129**pp. 120-124 (2006)

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