Q-TIP4P/F model of water
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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]
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 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)