Ice Ih: Difference between revisions
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| <math>T_m</math> || Pressure || Technique/model || Reference | | <math>T_m</math> || Pressure || Technique/model || Reference | ||
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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> | ||
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|<math>272(6)~K</math> || 1 bar ||[[TIP4P/Ice]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="multiple1"> </ref> | |||
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|<math>232(4)~K</math> || 1 bar || [[TIP4P/Ew]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="multiple1"> </ref> | |||
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|<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=" | | <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=" | | <math>411 \pm 4~K</math> ||10,000 bar || [[Becke-Lee-Yang-Parr functional]] || <ref name="multiple2"> </ref> | ||
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*[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 14:25, 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, , 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] 2500 bar Perdew-Burke-Ernzerhof functional [3] 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
- ↑ K. Röttger, A. Endriss, J. Ihringer, S. Doyle and W. F. Kuhs "Lattice constants and thermal expansion of H2O and D2O ice Ih between 10 and 265 K", Acta Crystallographica Section B 50 pp. 644-648 (1994)
- ↑ 2.0 2.1 2.2 2.3 2.4 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)
- ↑ 3.0 3.1 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)
- ↑ Shunle Dong and Jichen Li "The test of water potentials by simulating the vibrational dynamics of ice", Physica B 276-278 pp. 469-470 (2000)
Related reading
- Linus Pauling "The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement", Journal of the American Chemical Society 57 pp. 2674 - 2680 (1935)
- E. G. Noya, C. Menduiña, J. L. Aragones, and C. Vega "Equation of State, Thermal Expansion Coefficient, and Isothermal Compressibility for Ices Ih, II, III, V, and VI, as Obtained from Computer Simulation", Journal of Physical Chemistry C 111 pp. 15877 - 15888 (2007)