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[[Image:Ice_Ih.png|thumb|right]] | [[Image:Ice_Ih.png|thumb|right]] | ||
'''Ice Ih''' | '''Ice Ih''' (hexagonal ice) is a proton disordered [[Ice phases |ice phase]] having the space group P6<sub>3</sub>/mmc. Ice Ih has the following lattice parameters at 250 K: ''a''=4.51842 Å, <math>b=a\sqrt3</math>, and ''c''=7.35556 Å with four molecules per unit cell | ||
(in Table 3 of <ref>[http://dx.doi.org/10.1107/S0108768194004933 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)]</ref>). | (in Table 3 of <ref>[http://dx.doi.org/10.1107/S0108768194004933 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)]</ref>). | ||
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). | 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== | ==Melting point== | ||
The following is a collection of melting points <math>(T_m)</math> for the ice Ih-[[water]] transition | The following is a collection of melting points <math>(T_m)</math> for the ice Ih-[[water]] transition: | ||
:{| border="1" | :{| border="1" | ||
|- | |- | ||
| <math>T_m</math> || Pressure || [[Water models|Water model]] / technique || Reference | | <math>T_m</math> || Pressure || [[Water models|Water model]]/technique || Reference | ||
|- | |- | ||
|<math>146~K</math> || 1 bar || [[TIP3P]] || <ref name="multiple3"> [http://dx.doi.org/10.1039/b805531a 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)] </ref> | |<math>146~K</math> || 1 bar || [[TIP3P]] || <ref name="multiple3"> [http://dx.doi.org/10.1039/b805531a 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)] </ref> | ||
|- | |- | ||
|<math>190~K</math> || 1 bar || [[SPC]] || <ref name="multiple3"> </ref> | |<math>190~K</math> || 1 bar || [[SPC]] || <ref name="multiple3"> </ref> | ||
|- | |- | ||
|<math>215(4)~K</math> || 1 bar || [[SPC/E]] / [[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>215(4)~K</math> || 1 bar || [[SPC/E]] / [[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>227.65 \pm 1.5~K</math> || 1 bar || [[TTM2.1-F]] ([[Path integral formulation |quantum]]) || <ref name="multiple4"> [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> | | <math>227.65 \pm 1.5~K</math> || 1 bar || [[TTM2.1-F]] ([[Path integral formulation |quantum]]) || <ref name="multiple4"> [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> | ||
|- | |- | ||
|<math>232(4)~K</math> || 1 bar ||[[TIP4P]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="multiple1"> </ref> | |<math>232(4)~K</math> || 1 bar ||[[TIP4P]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="multiple1"> </ref> | ||
|- | |- | ||
| <math>242.65 \pm 1.5~K</math> || 1 bar || [[TTM2.1-F]] (classical) || <ref name="multiple4" > </ref> | | <math>242.65 \pm 1.5~K</math> || 1 bar || [[TTM2.1-F]] (classical) || <ref name="multiple4" > </ref> | ||
|- | |- | ||
|<math>245.5(6)~K</math> || 1 bar || [[TIP4P/Ew]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="multiple1"> </ref> | |<math>245.5(6)~K</math> || 1 bar || [[TIP4P/Ew]] / [[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> | | <math>252(6)~K</math> || 1 bar || [[TIP4P/2005]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="multiple1"> </ref> | ||
Line 50: | Line 30: | ||
|- | |- | ||
|<math>274~K</math> || 1 bar || [[TIP5P]] || <ref name="multiple3"> </ref> | |<math>274~K</math> || 1 bar || [[TIP5P]] || <ref name="multiple3"> </ref> | ||
|- | |- | ||
|<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> | |<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> | ||
|- | |- | ||
| <math>411 \pm 4~K</math> ||10,000 bar || [[Becke-Lee-Yang-Parr 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 | |||
|- | |- | ||
| <math>417\pm 3~K</math> || 2500 bar || [[Perdew-Burke-Ernzerhof functional]] || <ref name="multiple2" > </ref> | | <math>417\pm 3~K</math> || 2500 bar || [[Perdew-Burke-Ernzerhof functional]] || <ref name="multiple2" > </ref> | ||
|} | |} | ||
'''Related reading''' | |||
*[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)] | ||
==Phonon density of states== | ==Phonon density of states== | ||
In | In | ||
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'''Related reading''' | '''Related reading''' | ||
*[http://dx.doi.org/10.1021/jp0743121 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)] | *[http://dx.doi.org/10.1021/jp0743121 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)] | ||
==External links== | ==External links== | ||
*[http://www.lsbu.ac.uk/water/ice1h.html Hexagonal Ice (Ice Ih)] page on [http://www.lsbu.ac.uk/water/ Martin Chaplin's Water Structure and Science] web site. | *[http://www.lsbu.ac.uk/water/ice1h.html Hexagonal Ice (Ice Ih)] page on [http://www.lsbu.ac.uk/water/ Martin Chaplin's Water Structure and Science] web site. | ||
{{numeric}} | {{numeric}} | ||
[[category: water]] | [[category: water]] |