TIP4P model of water: Difference between revisions

From SklogWiki
Jump to navigation Jump to search
m (Added mention of second virial coefficient)
 
(One intermediate revision by the same user not shown)
Line 15: Line 15:


==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>).
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===
Line 24: Line 24:
==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>).
 
==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>.
==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.


(Å) HOH , deg (Å) (K) q(O) (e) q(H) (e) q(M) (e) (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]).

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 [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]

This page contains numerical values and/or equations. If you intend to use ANY of the numbers or equations found in SklogWiki in any way, you MUST take them from the original published article or book, and cite the relevant source accordingly.