Ice Ih: Difference between revisions

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m (→‎Melting point: Added TTM2.1-F melting points)
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| <math>411 \pm 4~K</math>  ||10,000 bar ||  [[Becke-Lee-Yang-Parr functional]] ||  <ref name="multiple2"> </ref>
| <math>411 \pm 4~K</math>  ||10,000 bar ||  [[Becke-Lee-Yang-Parr functional]] ||  <ref name="multiple2"> </ref>
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| <math>242.65 \pm 1.5~K</math> || 1 bar || [[TTM2.1-F]] (classical) || <ref name="multiple3" >[http://dx.doi.org/10.1021/jp710640e Francesco Paesani and Gregory A. Voth "Quantum Effects Strongly Influence the Surface Premelting of Ice", Journal of Physical Chemistry C '''112''' pp. 324-327 (2008)]</ref>
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| <math>227.65 \pm 1.5~K</math> || 1 bar || [[TTM2.1-F]] (quantum) || <ref name="multiple3"> </ref>
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'''Related reading'''
'''Related reading'''

Revision as of 12:53, 30 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 (experimental value is 273.15 K at 1 bar):

Pressure Water model/technique Reference
1 bar SPC [2]
1 bar SPC/E / free energy calculation [3]
1 bar TIP3P [2]
1 bar TIP4P / free energy calculation [3]
1 bar TIP4P/Ice / free energy calculation [3]
1 bar TIP4P/Ew / free energy calculation [3]
1 bar TIP4P/2005 / free energy calculation [3]
1 bar TIP5P [2]
1 bar NvdE [4]
2500 bar Perdew-Burke-Ernzerhof functional [5]
10,000 bar Becke-Lee-Yang-Parr functional [5]
1 bar TTM2.1-F (classical) [2]
1 bar TTM2.1-F (quantum) [2]

Related reading

Radial distribution function

Phonon density of states

In [6] 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

  1. ↑ 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. ↑ 2.0 2.1 2.2 2.3 2.4 C. Vega, J. L. F. Abascal, M. M. Conde and J. L. Aragones "What ice can teach us about water interactions: a critical comparison of the performance of different water models", Faraday Discussions 141 pp. 251-276 (2009) Cite error: Invalid <ref> tag; name "multiple3" defined multiple times with different content
  3. ↑ 3.0 3.1 3.2 3.3 3.4 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)
  4. ↑ 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)
  5. ↑ 5.0 5.1 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)
  6. ↑ 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

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