Editing Q-TIP4P/F model of water

{{Lowercase title}}
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>
is a flexible version of the [[TIP4P/2005]] model of [[water]] designed for use in [[Path integral formulation | path integral]] simulations. 
==Melting point==
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, and at 257K from calculations of the [[Gibbs energy function]] <ref>[http://dx.doi.org/10.1039/C1CP21520E Scott Habershon and David E. Manolopoulos  "Free energy calculations for a flexible water model", Phys. Chem. Chem. Phys. '''13''' pp. 19714-19727 (2011)]</ref>.
==Isotope effects==
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>
|}
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/>
[[category: models]]
[[category: water]]