Editing Ice Ih
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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: | ||
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|<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> | ||
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|<math>190~K</math> || 1 bar || [[SPC]] || <ref name="multiple3"> </ref> | |<math>190~K</math> || 1 bar || [[SPC]] || <ref name="multiple3"> </ref> | ||
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|<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> | ||
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| <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> | ||
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|<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> | ||
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| <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> | ||
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|<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> | ||
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| <math>251 \pm 1~K </math> || 1 bar || [[Q-TIP4P/F model of water | q-TIP4P/F ]] / [[Computation of phase equilibria#Direct simulation of the two phase system | direct coexistence]]|| <ref>[http://dx.doi.org/10.1063/1.3167790 Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics of a flexible water model", Journal of Chemical Physics '''131''' 024501 (2009)]</ref> | | <math>251 \pm 1~K </math> || 1 bar || [[Q-TIP4P/F model of water | q-TIP4P/F ]] / [[Computation of phase equilibria#Direct simulation of the two phase system | direct coexistence]]|| <ref>[http://dx.doi.org/10.1063/1.3167790 Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics of a flexible water model", Journal of Chemical Physics '''131''' 024501 (2009)]</ref> | ||
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|<math>274~K</math> || 1 bar || [[TIP5P]] || <ref name="multiple3"> </ref> | |<math>274~K</math> || 1 bar || [[TIP5P]] || <ref name="multiple3"> </ref> | ||
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|<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> | ||
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| <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 | |||
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| <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> | ||
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|<math>257.5(5)~K</math> || 1 bar || [[Q-TIP4P/F model of water | q-TIP4P/F ]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="Ramirez1"> [http://dx.doi.org/10.1063/1.3503764 R. Ramírez and C. P. Herrero "Quantum path integral simulation of isotope effects in the melting temperature of ice Ih", Journal of Chemical Physics 133, 144511 (2010)]</ref> | |<math>257.5(5)~K</math> || 1 bar || [[Q-TIP4P/F model of water | q-TIP4P/F ]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="Ramirez1"> [http://dx.doi.org/10.1063/1.3503764 R. Ramírez and C. P. Herrero "Quantum path integral simulation of isotope effects in the melting temperature of ice Ih", Journal of Chemical Physics 133, 144511 (2010)]</ref> | ||
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| <math>276.83 \pm 0.02 K</math> || 1 bar || <FONT COLOR="#9400D3">experimental value</FONT> || <ref>[http://dx.doi.org/10.1016/j.jct.2005.09.005 N.N. Smirnova, T.A. Bykova, K. Van Durme and B. Van Mele "Thermodynamic properties of deuterium oxide in the temperature range from 6 to 350 K", The Journal of Chemical Thermodynamics '''38''' pp. 879-883 (2006)]</ref> | | <math>276.83 \pm 0.02 K</math> || 1 bar || <FONT COLOR="#9400D3">experimental value</FONT> || <ref>[http://dx.doi.org/10.1016/j.jct.2005.09.005 N.N. Smirnova, T.A. Bykova, K. Van Durme and B. Van Mele "Thermodynamic properties of deuterium oxide in the temperature range from 6 to 350 K", The Journal of Chemical Thermodynamics '''38''' pp. 879-883 (2006)]</ref> | ||
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|<math>259.2(5)~K</math> || 1 bar || [[Q-TIP4P/F model of water | q-TIP4P/F ]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="Ramirez1"> </ref> | |<math>259.2(5)~K</math> || 1 bar || [[Q-TIP4P/F model of water | q-TIP4P/F ]] / [[Computation of phase equilibria | free energy calculation]] || <ref name="Ramirez1"> </ref> | ||
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| <math>277.64 K</math> || 0.6629 kPa || <FONT COLOR="#9400D3">experimental value</FONT> || <ref>[http://dx.doi.org/10.1063/1.1565352 H. W. Xiang "Vapor Pressure and Critical Point of Tritium Oxide", Journal of Physical and Chemical Reference Data '''32''' pp. 1707.1711 (2003)]</ref> | | <math>277.64 K</math> || 0.6629 kPa || <FONT COLOR="#9400D3">experimental value</FONT> || <ref>[http://dx.doi.org/10.1063/1.1565352 H. W. Xiang "Vapor Pressure and Critical Point of Tritium Oxide", Journal of Physical and Chemical Reference Data '''32''' pp. 1707.1711 (2003)]</ref> | ||
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'''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)] | ||
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*[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)] | ||
*[http://dx.doi.org/10.1016/S1293-2558(03)00092-X Sten Andersson and B.W. Ninham "Why ice floats on water", Solid State Sciences '''5''' pp. 683-693 (2003)] | *[http://dx.doi.org/10.1016/S1293-2558(03)00092-X Sten Andersson and B.W. Ninham "Why ice floats on water", Solid State Sciences '''5''' pp. 683-693 (2003)] | ||
==External links== | ==External links== |