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TIP4P/2005 model of water

2010-03-05T14:14:41Z

Jlfabascal: Added a section for shear viscosity

The '''TIP4P/2005''' model
<ref>[http://dx.doi.org/10.1063/1.2121687 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)]</ref>
is a re-parameterisation of the original [[TIP4P]] potential for [[Computer simulation techniques | simulations]] of [[water]].
TIP4P/2005 is a rigid planar model, having a similar geometry to the [[BF |Bernal and Fowler model]].
==Parameters==
[[Image:Four_site_water_model.png‎|center|400px]]

{| style="width:65%; height:100px" border="1"
|-
| <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å)
|-
| 0.9572 || 104.52 || 3.1589 || 93.2 || 0 || 0.5564 || -2q(H) || 0.1546
|}

*[[DL_POLY FIELD file for the TIP4P/2005 model]]
*[[GROMACS files for the TIP4P/2005 model]]

==Phase diagram==
[[Image:TIP4P_2005_phase_diagram.png|right|400px]]
The [[Phase diagrams | phase diagram]] of the TIP4P/2005 model is given in a publication by Abascal, Sanz and Vega <ref>[http://dx.doi.org/10.1039/b812832d 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)]</ref>
and for negative [[pressure]]s in the publication
<ref>[http://dx.doi.org/10.1063/1.3182727 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)]</ref>
====Liquid-vapour equilibria====
<ref>[http://dx.doi.org/10.1063/1.2215612 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)]</ref>
====Plastic crystal phases====
Recent simulations have suggested the possibility of a [[Plastic crystals | plastic crystal]] phase or phases for water <ref>[http://dx.doi.org/10.1039/b812834k 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)]</ref>
<ref>[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]</ref>

==Surface tension==
The [[surface tension]] has been studied for the TIP4P/2005 model
<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>
<ref>[http://dx.doi.org/10.1063/1.3279128 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)]</ref>

==Self-diffusion coefficient==
The TIP4P/2005 potential has a [[Diffusion |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)
<ref>[http://dx.doi.org/10.1063/1.2925792 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)]</ref>.
==Shear viscosity==
The [[shear viscosity]] for the TIP4P/2005 model is 0.855 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m 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)]</ref>).
==References==
<references/>
'''Related reading'''
*[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)]

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

TIP5P model of water

2010-03-05T14:12:12Z

Jlfabascal: Added a section for shear viscosity

{{Stub-water}}
'''TIP5P''' is a five-site rigid model <ref>[http://dx.doi.org/10.1063/1.481505 Michael W. Mahoney and William L. Jorgensen "A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions", Journal of Chemical Physics '''112''' pp. 8910-8922 (2000)]</ref>
of [[water]].
==Shear viscosity==
The [[shear viscosity]] for the TIP5P model is 0.699 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m 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)]</ref>).
==TIP5P(PIMC)==
The '''TIP5P(PIMC)''' model is a variant of the TIP5P model for [[Path integral formulation | path integral]] simulations
<ref>[http://dx.doi.org/10.1063/1.1418243 Michael W. Mahoney and William L. Jorgensen "Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions", Journal of Chemical Physics '''115''' pp. 10758-10768 (2001)]</ref>.
==References==
<references/>
[[category: water]]
[[category: models]]

TIP4P model of water

2010-03-05T14:10:18Z

Jlfabascal: /* Shear viscosity */ Corrected name of model

The '''TIP4P''' model
<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>
is a rigid planar four-site interaction potential for [[water]], having a similar geometry to the original [[BF |Bernal and Fowler model]].
==Parameters==
[[Image:Four_site_water_model.png‎|center|400px]]

{| style="width:60%; height:100px" border="1"
|-
| <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å)
|-
| 0.9572 || 104.52 || 3.154 || 78.0 || 0 || 0.52 || -2q(H) || 0.15
|}
==Phase diagram==
[[Image:TIP4P_phase_diagram.png|right|400px]]
===Plastic crystal phases===
Recent simulations have demonstrated the existence of [[Plastic crystals | plastic crystal]] phases for the TIP4P model.
*[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]
==Shear viscosity==
The [[shear viscosity]] for the TIP4P model is 0.494 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m 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)]</ref>).

==See also==
The following is a list of [[water models | empirical models]] that build upon this TIP4P model:
*[[TIP4F]]
*[[TIP4P]]
*[[TIP4P/2005]]
*[[TIP4P-Ew]]
*[[TIP4P/FQ]]
*[[TIP4P-HB]]
*[[TIP4P/Ice]]
*[[TIP4P-pol]]
*[[TIP4PQ/2005]]
*[[TIP4P-QDP]]
*[[TIP4P-QDP |TIP4P-QDP-LJ]]

==References==
<references/>
[[category:models]]
[[category:water]]
{{Numeric}}

SPC/E model of water

2010-03-05T14:09:50Z

Jlfabascal: Added a section for shear viscosity

{{Stub-water}}
The extended simple point charge model, '''SPC/E''' is a slight reparameterisation of the [[SPC]] model of [[water]], with a modified value for <math>q_{\mathrm{O}}</math>.
The molecule is modelled as
a rigid isosceles triangle, having charges situated on each of the three atoms. Apart from Coulombic interactions, the molecules interact via long-range [[Lennard-Jones model | Lennard-Jones]] sites, situated on the oxygen atoms. The parameters are as follows:
[[Image:Thee_site_water_model.png‎|center|400px]]
{| border="1"
|-
| parameter || value
|-
| <math>\sigma</math> || <math> 3.166 {\mathrm {\AA}}</math>
|-
| <math>\epsilon</math> || <math>0.650</math> kJ mol-1
|-
| <math>r_\mathrm{OH}</math> || <math>1.000\mathrm{\AA}</math>
|-
| <math>\angle_\mathrm{HOH}</math> || <math>109.47^{\circ}</math>
|-
| <math>q_{\mathrm{O}}</math> || <math>-0.8476 e</math>
|-
| <math>q_{\mathrm{H}}</math> || <math>q_{\mathrm{O}}/2</math> (charge neutrality)
|}
The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I).
==Surface tension==
The [[surface tension]] has been studied for the SPC/E model by Vega and Miguel.
*[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)]
==Phase diagram==
[[Image:SPC_E_phase_diagram.png|right|400px]]
===Plastic crystal phases===
Recent simulations have demonstrated the existence of [[Plastic crystals | plastic crystal]] phases for the SPC/E model.
*[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]
==Shear viscosity==
The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m 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)]</ref>).
==References==
#[http://dx.doi.org/10.1021/j100308a038 H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma "The missing term in effective pair potentials", Journal of Physical Chemistry '''91''' pp. 6269 - 6271 (1987)]
#[http://dx.doi.org/10.1063/1.2841127 Swaroop Chatterjee, Pablo G. Debenedetti, Frank H. Stillinger, and Ruth M. Lynden-Bell "A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models", Journal of Chemical Physics '''128''' 124511 (2008)]
[[category: water]]
[[category: models]]

TIP4P model of water

2010-03-05T14:07:49Z

Jlfabascal: Added a section for shear viscosity

The '''TIP4P''' model
<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>
is a rigid planar four-site interaction potential for [[water]], having a similar geometry to the original [[BF |Bernal and Fowler model]].
==Parameters==
[[Image:Four_site_water_model.png‎|center|400px]]

{| style="width:60%; height:100px" border="1"
|-
| <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å)
|-
| 0.9572 || 104.52 || 3.154 || 78.0 || 0 || 0.52 || -2q(H) || 0.15
|}
==Phase diagram==
[[Image:TIP4P_phase_diagram.png|right|400px]]
===Plastic crystal phases===
Recent simulations have demonstrated the existence of [[Plastic crystals | plastic crystal]] phases for the TIP4P model.
*[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]
==Shear viscosity==
The [[shear viscosity]] for the TIP3P model is 0.494 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m 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)]</ref>).
==See also==
The following is a list of [[water models | empirical models]] that build upon this TIP4P model:
*[[TIP4F]]
*[[TIP4P]]
*[[TIP4P/2005]]
*[[TIP4P-Ew]]
*[[TIP4P/FQ]]
*[[TIP4P-HB]]
*[[TIP4P/Ice]]
*[[TIP4P-pol]]
*[[TIP4PQ/2005]]
*[[TIP4P-QDP]]
*[[TIP4P-QDP |TIP4P-QDP-LJ]]

==References==
<references/>
[[category:models]]
[[category:water]]
{{Numeric}}

TIP3P model of water

2010-03-05T14:06:35Z

Jlfabascal: Added experimental value.

{{Stub-water}}
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==
==Surface tension==
The [[surface tension]] has been studied for the TIP3P model by Vega and Miguel.
*[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)]
==Shear viscosity==
The [[shear viscosity]] for the TIP3P model is 0.321 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m 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)]</ref>).
==References==
<references/>
[[category:models]]
[[category:water]]

TIP3P model of water

2010-03-05T14:00:36Z

Jlfabascal: Added a section for shear viscosity

{{Stub-water}}
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==
==Surface tension==
The [[surface tension]] has been studied for the TIP3P model by Vega and Miguel.
*[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)]
==Shear viscosity==
The [[shear viscosity]] for the TIP3P model is 0.321 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref>.
==References==
<references/>
[[category:models]]
[[category:water]]