Q-TIP4P/F model of water: Difference between revisions
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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. 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. | is a flexible version of the [[TIP4P/2005]] model of [[water]] designed for use in [[Path integral formulation | path integral]] simulations. | ||
==Melting point== | |||
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>. | |||
==Isotope effects== | ==Isotope effects== | ||
Melting point (extract from the [[Ice Ih]] page) | Melting point (extract from the [[Ice Ih]] page) | ||
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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). | 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). | ||
====Ice Ih==== | |||
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>. | |||
==References== | ==References== | ||
<references/> | <references/> | ||
[[category: models]] | [[category: models]] | ||
[[category: water]] | [[category: water]] | ||
Latest revision as of 15:49, 16 October 2017
The q-TIP4P/F model [1] is a flexible version of the TIP4P/2005 model of water designed for use in path integral simulations.
Melting point[edit]
The melting point was found to be at 1 bar via direct coexistence calculations, and at 257K from calculations of the Gibbs energy function [2].
Isotope effects[edit]
Melting point (extract from the Ice Ih page)
(D20) Pressure Water model/technique Reference 1 bar q-TIP4P/F [3] 1 bar experimental value [4]
(T20) Pressure Water model/technique Reference 1 bar q-TIP4P/F [3] 0.6629 kPa experimental value [5]
It is worth pointing out that the calculations presented in the work of Ramírez and Herrero [3] used the melting point of the q-TIP4P/F model as its "reference state". It is perhaps more fruitful to examine the relative changes upon isotopic substitution: (experimental value: 3.68 K) and (experimental value: 4.49 K).
Ice Ih[edit]
Isotope effects have also been studied for ice Ih [6].
References[edit]
- ↑ 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)
- ↑ Scott Habershon and David E. Manolopoulos "Free energy calculations for a flexible water model", Phys. Chem. Chem. Phys. 13 pp. 19714-19727 (2011)
- ↑ 3.0 3.1 3.2 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)
- ↑ 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)
- ↑ H. W. Xiang "Vapor Pressure and Critical Point of Tritium Oxide", Journal of Physical and Chemical Reference Data 32 pp. 1707.1711 (2003)
- ↑ Carlos P. Herrero and Rafael Ramírez "Isotope effects in ice Ih: A path-integral simulation", Journal of Chemical Physics 134 094510 (2011)