Difference between revisions of "TIP4P model of water"

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is a rigid planar four-site interaction potential for [[water]], having a similar geometry to the  [[BF model of water |Bernal and  Fowler model]], which was proposed in 1933.
 
is a rigid planar four-site interaction potential for [[water]], having a similar geometry to the  [[BF model of water |Bernal and  Fowler model]], which was proposed in 1933.
 
==Parameters==
 
==Parameters==
[[Image:Four_site_water_model.png‎|center|400px]]
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The TIP4P model consists of a [[Lennard-Jones model | Lennard-Jones site]] for the [[oxygen]] atom, and three charge sites.
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::[[Image:Four_site_water_model.png‎|400px]]
  
  
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| 0.9572 || 104.52 ||  3.154 || 78.0 || 0 || 0.52 || -2q(H) || 0.15
 
| 0.9572 || 104.52 ||  3.154 || 78.0 || 0 || 0.52 || -2q(H) || 0.15
 
|}
 
|}
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==Phase diagram==
 
==Phase diagram==
The following is the phase diagram of the TIP4P model in the [[Phase diagrams: Pressure-temperature plane |pressure-temperature plane]] (adapted from Fig. 9a of <ref name="multiple2">[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>).
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The following is the phase diagram of the TIP4P model in the [[Phase diagrams: Pressure-temperature plane |pressure-temperature plane]] (adapted from Fig. 11 of <ref name="multiple2">[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>).
 
:[[Image:TIP4P_phase_diagram.png|500px]]
 
:[[Image:TIP4P_phase_diagram.png|500px]]
 
===Plastic crystal phases===
 
===Plastic crystal phases===
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==Shear viscosity==
 
==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>).
 
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>).
 
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==Virial coefficients==
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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>.
 
==See also==
 
==See also==
 
The following is a list of [[water models | empirical models]] that build upon this TIP4P model:
 
The following is a list of [[water models | empirical models]] that build upon this TIP4P model:

Latest revision as of 13:15, 20 January 2011

The TIP4P model [1] is a rigid planar four-site interaction potential for water, having a similar geometry to the Bernal and Fowler model, which was proposed in 1933.

Parameters[edit]

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

Four site water model.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 3.154 78.0 0 0.52 -2q(H) 0.15

Phase diagram[edit]

The following is the phase diagram of the TIP4P model in the pressure-temperature plane (adapted from Fig. 11 of [2]).

TIP4P phase diagram.png

Plastic crystal phases[edit]

Recent simulations have demonstrated the existence of plastic crystal phases for the TIP4P model [2].

Melting point[edit]

The melting point ice Ih-water at 1 bar is 232(4)~K[3].

Shear viscosity[edit]

The shear viscosity for the TIP4P model is 0.494 mPa.s at 298 K and 1 bar [4] (experimental value 0.896 mPa.s [5]).

Virial coefficients[edit]

The second virial coefficient has been calculated by Chialvo et al [6].

See also[edit]

The following is a list of empirical models that build upon this TIP4P model:

References[edit]

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