Q-TIP4P/F model of water: Difference between revisions

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(Added melting points)
m (→‎Isotope effects: Copied note fron ice Ih page)
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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>
| <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>
|}
|}
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).


==References==
==References==

Revision as of 11:49, 15 October 2010

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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).

References

  1. ↑ 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. ↑ 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)
  3. ↑ 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)
  4. ↑ H. W. Xiang "Vapor Pressure and Critical Point of Tritium Oxide", Journal of Physical and Chemical Reference Data 32 pp. 1707.1711 (2003)
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