Ice Ih: Difference between revisions
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<ref>[http://dx.doi.org/10.1016/S0921-4526(99)01699-3 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) ]</ref> | <ref>[http://dx.doi.org/10.1016/S0921-4526(99)01699-3 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) ]</ref> | ||
the phonon density of states for the [[POL1]], [[TIPS2]], [[TIP4P]], [[TIP3P]], [[SPC]], [[R|Rowlinson]], [[MCY]], and [[BF]] [[ | the phonon density of states for the [[POL1]], [[TIPS2]], [[TIP4P]], [[TIP3P]], [[SPC]], [[R|Rowlinson]], [[MCY]], and [[BF]] [[water models | models for water]] are compared to experiment. | ||
==Experimental data== | ==Experimental data== | ||
*[http://dx.doi.org/10.1063/1.2183324 Rainer Feistel and Wolfgang Wagner "A New Equation of State for H2O Ice Ih", Journal of Physical and Chemical Reference Data '''35''' pp. 1021- (2006)] | *[http://dx.doi.org/10.1063/1.2183324 Rainer Feistel and Wolfgang Wagner "A New Equation of State for H2O Ice Ih", Journal of Physical and Chemical Reference Data '''35''' pp. 1021- (2006)] | ||
Revision as of 12:01, 12 June 2009
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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).
Phonon density of states
In [2] 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)
- ↑ 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)
- 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)
- 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)
- 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)