Ice Ih: Difference between revisions

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m (Corrected values for T_m for the TIP4P/Ew and SPC/E models.)
m (→‎Melting point: Added data for the NvdE model.)
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| <math>252(6)~K</math>  ||  1 bar || [[TIP4P/2005]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="multiple1"> </ref>
| <math>252(6)~K</math>  ||  1 bar || [[TIP4P/2005]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="multiple1"> </ref>
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|<math>289~K</math> || 1 bar || [[NvdE]]  || <ref>[http://dx.doi.org/10.1063/1.2360276    José L. F. Abascal, Ramón García Fernández, Carlos Vega and  Marcelo A. Carignano, "The melting temperature of the six site potential model of water", Journal of Chemical Physics, '''125''' 166101 (2006)]</ref>
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|  <math>417\pm 3~K</math>  || 2500 bar ||  [[Perdew-Burke-Ernzerhof functional]] ||  <ref name="multiple2">[http://dx.doi.org/10.1063/1.3153871 Soohaeng Yoo, Xiao Cheng Zeng, and Sotiris S. Xantheas "On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals", Journal of Chemical Physics '''130''' 221102 (2009)]</ref>
|  <math>417\pm 3~K</math>  || 2500 bar ||  [[Perdew-Burke-Ernzerhof functional]] ||  <ref name="multiple2">[http://dx.doi.org/10.1063/1.3153871 Soohaeng Yoo, Xiao Cheng Zeng, and Sotiris S. Xantheas "On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals", Journal of Chemical Physics '''130''' 221102 (2009)]</ref>
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Revision as of 13:34, 12 June 2009

Ice Ih (hexagonal ice) is a proton disordered ice phase having the space group P63/mmc. Ice Ih has the following lattice parameters at 250 K: a=4.51842 Å, , and c=7.35556 Å with four molecules per unit cell (in Table 3 of [1]). The proton ordered form of ice Ih is known as ice XI, which (in principle) forms when ice Ih is cooled to below 72K (it is usually doped with KOH to aid the transition).

Melting point

The following is a collection of melting points for the ice Ih-water transition:

Pressure Technique/model Reference
1 bar TIP4P / free energy calculation [2]
1 bar TIP4P/Ice / free energy calculation [2]
1 bar TIP4P/Ew / free energy calculation [2]
1 bar SPC/E / free energy calculation [2]
1 bar TIP4P/2005 / free energy calculation [2]
1 bar NvdE [3]
2500 bar Perdew-Burke-Ernzerhof functional [4]
10,000 bar Becke-Lee-Yang-Parr functional [4]

Radial distribution function

Phonon density of states

In [5] the phonon density of states for the POL1, TIPS2, TIP4P, TIP3P, SPC, Rowlinson, MCY, and BF models for water are compared to experiment.

Experimental data

References

Related reading

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