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

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m (Started section on isotopes of the model)
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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.
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.
==Isotope effects==
==Isotope effects==
<ref>[http://dx.doi.org/10.1063/1.3503764  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)]</ref>
Melting point (extract from the [[Ice Ih]] page)
:{| border="1"
|-
| <math>T_m</math> (D<sub>2</sub>0) || Pressure || [[Water models|Water model]]/technique  || Reference
|- 
|<math>257.5(5)~K</math> || 1 bar || [[Q-TIP4P/F model of water | q-TIP4P/F ]] ||  <ref name="Ramirez1"> [http://dx.doi.org/10.1063/1.3503764  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)]</ref>
|-
| <math>276.83 \pm 0.02 K</math> || 1 bar || <FONT COLOR="#9400D3">experimental value</FONT> || <ref>[http://dx.doi.org/10.1016/j.jct.2005.09.005  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)]</ref>
|}
 
:{| border="1"
|-
| <math>T_m</math> (T<sub>2</sub>0) || Pressure || [[Water models|Water model]]/technique  || Reference
|- 
|<math>259.2(5)~K</math> || 1 bar || [[Q-TIP4P/F model of water | q-TIP4P/F ]] ||  <ref name="Ramirez1"> </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>
|}
 
==References==
==References==
<references/>
<references/>
[[category: models]]
[[category: models]]
[[category: water]]
[[category: water]]

Revision as of 16:16, 14 October 2010

This article is a 'stub' about water and/or ice. It has no, or next to no, content. It is here at the moment to help form part of the structure of SklogWiki. If you add material to this article, remove the {{Stub-water}} template from this page.

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

  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 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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