Difference between revisions of "Ice Ih"

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| <math>T_m</math> || Pressure || Technique/model  || Reference
 
| <math>T_m</math> || Pressure || Technique/model  || Reference
 
|-
 
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| xxx.xx ||  1 bar || [[TIP4P/2005]] || ||
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|<math>232(4)~K</math> || 1 bar ||[[TIP4P]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="multiple1">[http://dx.doi.org/10.1080/00268970600967948  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)] </ref>
 +
|-
 +
|<math>272(6)~K</math> || 1 bar ||[[TIP4P/Ice]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="multiple1"> </ref>
 +
|-
 +
|<math>232(4)~K</math> || 1 bar || [[TIP4P/Ew]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="multiple1"> </ref>
 +
|-
 +
|<math>232(4)~K</math> || 1 bar || [[SPC/E]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="multiple1"> </ref>
 +
|-
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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>417\pm 3~K</math>  || 2500 bar ||  [[Perdew-Burke-Ernzerhof functional]] ||  <ref name="multiple1">[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>
 
|-
 
|-
| <math>411 \pm 4~K</math>  ||10,000 bar ||  [[Becke-Lee-Yang-Parr functional]] ||  <ref name="multiple1"> </ref>
+
| <math>411 \pm 4~K</math>  ||10,000 bar ||  [[Becke-Lee-Yang-Parr functional]] ||  <ref name="multiple2"> </ref>
 
|}
 
|}
 
*[http://dx.doi.org/10.1039/b703873a Jose L. F. Abascal and C. Vega "The melting point of hexagonal ice (Ih) is strongly dependent on the quadrupole of the water models", PCCP '''9''' pp. 2775 - 2778 (2007)]
 
*[http://dx.doi.org/10.1039/b703873a Jose L. F. Abascal and C. Vega "The melting point of hexagonal ice (Ih) is strongly dependent on the quadrupole of the water models", PCCP '''9''' pp. 2775 - 2778 (2007)]
 +
 
==Radial distribution function==
 
==Radial distribution function==
 
*[http://dx.doi.org/10.1039/b418934e Carlos Vega, Carl McBride, Eduardo Sanz and Jose L. F. Abascal "Radial distribution functions and densities for the SPC/E, TIP4P and TIP5P models for liquid water and ices Ih, Ic, II, III, IV, V, VI, VII, VIII, IX, XI and XII", Physical Chemistry Chemical Physics '''7''' pp. 1450 - 1456 (2005)]
 
*[http://dx.doi.org/10.1039/b418934e Carlos Vega, Carl McBride, Eduardo Sanz and Jose L. F. Abascal "Radial distribution functions and densities for the SPC/E, TIP4P and TIP5P models for liquid water and ices Ih, Ic, II, III, IV, V, VI, VII, VIII, IX, XI and XII", Physical Chemistry Chemical Physics '''7''' pp. 1450 - 1456 (2005)]

Revision as of 13:25, 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, b=a\sqrt3, 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 (T_m) for the ice Ih-water transition:

T_m Pressure Technique/model Reference
232(4)~K 1 bar TIP4P / free energy calculation [2]
272(6)~K 1 bar TIP4P/Ice / free energy calculation [2]
232(4)~K 1 bar TIP4P/Ew / free energy calculation [2]
232(4)~K 1 bar SPC/E / free energy calculation [2]
252(6)~K 1 bar TIP4P/2005 / free energy calculation [2]
417\pm 3~K 2500 bar Perdew-Burke-Ernzerhof functional [3]
411 \pm 4~K 10,000 bar Becke-Lee-Yang-Parr functional [3]

Radial distribution function

Phonon density of states

In [4] 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