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| {{Lowercase title}} | | {{stub-water}} |
| The '''q-TIP4P/F''' model | | The '''q-TIP4P/F''' model |
| <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> | | <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> |
| is a flexible version of the [[TIP4P/2005]] model of [[water]] designed for use in [[Path integral formulation | path integral]] simulations. | | is a flexible version of the [[TIP4P/2005]] model of [[water]] designed for use in [[Path integral formulation | path integral]] simulations.. |
| ==Melting point==
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| The melting point was found to be <math>251 \pm 1.5~K </math> at 1 bar via [[Computation of phase equilibria#Direct simulation of the two phase system | direct coexistence]] calculations, and at 257K from calculations of the [[Gibbs energy function]] <ref>[http://dx.doi.org/10.1039/C1CP21520E Scott Habershon and David E. Manolopoulos "Free energy calculations for a flexible water model", Phys. Chem. Chem. Phys. '''13''' pp. 19714-19727 (2011)]</ref>.
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| ==Isotope effects==
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| Melting point (extract from the [[Ice Ih]] page)
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| :{| border="1"
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| | <math>T_m</math> (D<sub>2</sub>0) || Pressure || [[Water models|Water model]]/technique || Reference
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| |<math>257.5(5)~K</math> || 1 bar || [[Q-TIP4P/F model of water | q-TIP4P/F ]] || <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>
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| :{| border="1"
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| | <math>T_m</math> (T<sub>2</sub>0) || Pressure || [[Water models|Water model]]/technique || Reference
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| |<math>259.2(5)~K</math> || 1 bar || [[Q-TIP4P/F model of water | q-TIP4P/F ]] || <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>
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| |}
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| It is worth pointing out that the calculations presented in the work of Ramírez and Herrero <ref name="Ramirez1"> </ref> used the melting point of the [[Q-TIP4P/F model of water | q-TIP4P/F model]] as its "reference state". It is perhaps more fruitful to examine the relative changes upon isotopic substitution: <math>\Delta T_m (D_2O - H_2 0) = 6.5 K</math> (experimental value: 3.68 K) and <math>\Delta T_m (T_2O - H_2 0) = 8.2 K</math> (experimental value: 4.49 K).
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| ====Ice Ih====
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| Isotope effects have also been studied for [[ice Ih]] <ref>[http://dx.doi.org/10.1063/1.3559466 Carlos P. Herrero and Rafael Ramírez "Isotope effects in ice Ih: A path-integral simulation", Journal of Chemical Physics '''134''' 094510 (2011)]</ref>.
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| ==References== | | ==References== |
| <references/> | | <references/> |
| [[category: models]] | | [[category: models]] |
| [[category: water]] | | [[category: water]] |