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Difference between revisions of "TIP4P/Ice model of water"

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m (TIP4P/ice moved to TIP4P/Ice: Corrected the name as per the publication.)
(Added melting point data)
 
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The '''TIP4P/ice''' model is a re-parameterisation of the original [[TIP4P]] potential for simulations of [[ice phases]]
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The '''TIP4P/Ice''' model
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<ref>[http://dx.doi.org/10.1063/1.1931662  L. F. Abascal, E. Sanz, R. García Fernández, and C. Vega "A potential model for the study of ices and amorphous water: TIP4P/Ice", Journal of Chemical Physics, '''122''' 234511 (2005)]</ref>.
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<ref>[http://dx.doi.org/10.1063/1.1931662  L. F. Abascal, E. Sanz, R. García Fernández, and C. Vega "A potential model for the study of ices and amorphous water: TIP4P/Ice", Journal of Chemical Physics, '''122''' 234511 (2005)]</ref>
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TIP4P/ice is a rigid planar model, having a similar geometry to the Bernal and  Fowler ([[BF]]) model.
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is a re-parameterisation of the [[TIP4P]] potential for simulations of [[ice phases]].
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TIP4P/Ice is a rigid planar model, having a similar geometry to the original [[BF |Bernal and  Fowler model]].
 
==Parameters==
 
==Parameters==
 
[[Image:Four_site_water_model.png‎|center|400px]]
 
[[Image:Four_site_water_model.png‎|center|400px]]
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|}
  
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*[[DL_POLY FIELD file for the TIP4P/ice model]]
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*[[DL_POLY FIELD file for the TIP4P/Ice model]]
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*[[GROMACS topology file for the TIP4P/ice model]]
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*[[GROMACS topology file for the TIP4P/Ice model]]
  
 
==Liquid-vapour equilibria==
 
==Liquid-vapour equilibria==
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*[http://dx.doi.org/10.1063/1.2215612 C. Vega, J. L. F. Abascal and I. Nezbeda "Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice" Journal of Chemical Physics  '''125''' 034503 (2006)]
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<ref>[http://dx.doi.org/10.1063/1.2215612 C. Vega, J. L. F. Abascal and I. Nezbeda "Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice" Journal of Chemical Physics  '''125''' 034503 (2006)]</ref>
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==Virial coefficients==
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The [[second virial coefficient]] has been calculated by Chialvo et al <ref>[http://dx.doi.org/10.1016/j.molliq.2006.08.018 Ariel A. Chialvo, Albert Bartók and András Baranyai "On the re-engineered TIP4P water models for the prediction of vapor–liquid equilibrium", Journal of Molecular Liquids '''129''' pp. 120-124 (2006)]</ref>.
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==Melting point==
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<math> T_m = 269.8 \pm 0.1</math> K <ref>[https://doi.org/10.1063/1.5008478 M. M. Conde, M. Rovere, and P. Gallo "High precision determination of the melting points of water TIP4P/2005 and water TIP4P/Ice models by the direct coexistence technique", Journal of Chemical Physics '''147''' 244506 (2017)]</ref>.
 
==References==
 
==References==
 
<references/>
 
<references/>

Latest revision as of 13:36, 9 January 2018

The TIP4P/Ice model [1] is a re-parameterisation of the TIP4P potential for simulations of ice phases. TIP4P/Ice is a rigid planar model, having a similar geometry to the original Bernal and Fowler model.

Parameters[edit]

Four site water model.png


r_{\mathrm {OH}} (Å) \angleHOH , deg \sigma (Å) \epsilon/k (K) q(O) (e) q(H) (e) q(M) (e) r_{\mathrm {OM}} (Å)
0.9572 104.52 3.1668 106.1 0 0.5897 -2q(H) 0.1577

Liquid-vapour equilibria[edit]

[2]

Virial coefficients[edit]

The second virial coefficient has been calculated by Chialvo et al [3].

Melting point[edit]

T_m = 269.8 \pm 0.1 K [4].

References[edit]

  1. ↑ L. F. Abascal, E. Sanz, R. García Fernández, and C. Vega "A potential model for the study of ices and amorphous water: TIP4P/Ice", Journal of Chemical Physics, 122 234511 (2005)
  2. ↑ C. Vega, J. L. F. Abascal and I. Nezbeda "Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice" Journal of Chemical Physics 125 034503 (2006)
  3. ↑ Ariel A. Chialvo, Albert Bartók and András Baranyai "On the re-engineered TIP4P water models for the prediction of vapor–liquid equilibrium", Journal of Molecular Liquids 129 pp. 120-124 (2006)
  4. ↑ M. M. Conde, M. Rovere, and P. Gallo "High precision determination of the melting points of water TIP4P/2005 and water TIP4P/Ice models by the direct coexistence technique", Journal of Chemical Physics 147 244506 (2017)
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