TIP4P/Ice model of water: Difference between revisions

From SklogWiki
Jump to navigation Jump to search
(Added melting point data)
 
(One intermediate revision by the same user not shown)
Line 18: Line 18:


==Liquid-vapour equilibria==
==Liquid-vapour equilibria==
*[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>[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>
==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>.
==Melting point==
<math> T_m = 269.8 \pm 0.1</math> K <ref>[https://doi.org/10.1063/1.5008478 M. M. Conde, M. Rovere, and P. Gallo "High precision determination of the melting points of water TIP4P/2005 and water TIP4P/Ice models by the direct coexistence technique", Journal of Chemical Physics '''147''' 244506 (2017)]</ref>.
==References==
==References==
<references/>
<references/>

Latest revision as of 12:36, 9 January 2018

The TIP4P/Ice model [1] is a re-parameterisation of the TIP4P potential for simulations of ice phases. TIP4P/Ice is a rigid planar model, having a similar geometry to the original Bernal and Fowler model.

Parameters[edit]


(Å) HOH , deg (Å) (K) q(O) (e) q(H) (e) q(M) (e) (Å)
0.9572 104.52 3.1668 106.1 0 0.5897 -2q(H) 0.1577

Liquid-vapour equilibria[edit]

[2]

Virial coefficients[edit]

The second virial coefficient has been calculated by Chialvo et al [3].

Melting point[edit]

K [4].

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.