Q-TIP4P/F model of water: Difference between revisions
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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]] | ||
Revision as of 14:33, 8 March 2011
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The q-TIP4P/F model [1] is a flexible version of the TIP4P/2005 model of water designed for use in path integral simulations. The melting point was found to be at 1 bar via direct coexistence calculations.
Isotope effects
Melting point (extract from the Ice Ih page)
(D20) Pressure Water model/technique Reference 1 bar q-TIP4P/F [2] 1 bar experimental value [3]
(T20) Pressure Water model/technique Reference 1 bar q-TIP4P/F [2] 0.6629 kPa experimental value [4]
It is worth pointing out that the calculations presented in the work of Ramírez and Herrero [2] 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
Isotope effects have also been studied for ice Ih [5].
References
- ↑ 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)
- ↑ 2.0 2.1 2.2 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)