TIP4P model of water
The TIP4P model
Contents |
[edit] Parameters
The TIP4P model consists of a Lennard-Jones site for the oxygen atom, and three charge sites.
| \(r_{\mathrm {OH}}\) (Å) | \(\angle\)HOH , 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 |
[edit] Phase diagram
The following is the phase diagram of the TIP4P model in the pressure-temperature plane (adapted from Fig. 11 of
[edit] Plastic crystal phases
Recent simulations have demonstrated the existence of plastic crystal phases for the TIP4P model
[edit] Melting point
The melting point ice Ih-water at 1 bar is \(232(4)~K\)
[edit] Shear viscosity
The shear viscosity for the TIP4P model is 0.494 mPa.s at 298 K and 1 bar
[edit] Virial coefficients
The second virial coefficient has been calculated by Chialvo et al
[edit] See also
The following is a list of 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-LJ
[edit] References
- ↑ 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)
- ↑ 2.0 2.1 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics 130 244504 (2009)
- ↑ Carlos Vega, Maria Martin-Conde and Andrzej Patrykiejew "Absence of superheating for ice Ih with a free surface: a new method of determining the melting point of different water models", Molecular Physics 104 pp. 3583-3592 (2006)
- ↑ 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)
- ↑ 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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