Q-TIP4P/F model of water
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
The melting point was found to be Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 251 \pm 1.5~K } at 1 bar via direct coexistence calculations, and at 257K from calculations of the Gibbs energy function [2].
Isotope effects
Melting point (extract from the Ice Ih page)
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle T_m} (D20) Pressure Water model/technique Reference Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 257.5(5)~K} 1 bar q-TIP4P/F [3] Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 276.83 \pm 0.02 K} 1 bar experimental value [4]
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle T_m} (T20) Pressure Water model/technique Reference Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 259.2(5)~K} 1 bar q-TIP4P/F [3] Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 277.64 K} 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: Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \Delta T_m (D_2O - H_2 0) = 6.5 K} (experimental value: 3.68 K) and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \Delta T_m (T_2O - H_2 0) = 8.2 K} (experimental value: 4.49 K).
Ice Ih
Isotope effects have also been studied for ice Ih [6].
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)
- ↑ 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)