Editing TIP4P/2005 model of water
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<ref>[http://dx.doi.org/10.1063/1.2121687 J. L. F. Abascal and C. Vega "A general purpose model for the condensed phases of water: TIP4P/2005", Journal of Chemical Physics, '''123''' 234505 (2005)]</ref> | <ref>[http://dx.doi.org/10.1063/1.2121687 J. L. F. Abascal and C. Vega "A general purpose model for the condensed phases of water: TIP4P/2005", Journal of Chemical Physics, '''123''' 234505 (2005)]</ref> | ||
is a re-parameterisation of the original [[TIP4P]] potential for [[Computer simulation techniques | simulations]] of [[water]]. | is a re-parameterisation of the original [[TIP4P]] potential for [[Computer simulation techniques | simulations]] of [[water]]. | ||
TIP4P/2005 is a rigid planar model, having a similar geometry to | TIP4P/2005 is a rigid planar model, having a similar geometry to the [[BF |Bernal and Fowler model]]. | ||
==Parameters== | ==Parameters== | ||
[[Image:Four_site_water_model.png|center|400px]] | |||
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*[[DL_POLY FIELD file for the TIP4P/2005 model]] | *[[DL_POLY FIELD file for the TIP4P/2005 model]] | ||
*[[GROMACS files for the TIP4P/2005 model]] | *[[GROMACS files for the TIP4P/2005 model]] | ||
==Phase diagram== | ==Phase diagram== | ||
The [[Phase diagrams | phase diagram]] of the TIP4P/2005 model | [[Image:TIP4P_2005_phase_diagram.png|right|400px]] | ||
is given in a publication by Abascal, Sanz and Vega <ref>[http://dx.doi.org/10.1039/b812832d Jose L. F. Abascal, Eduardo Sanz and Carlos Vega "Triple points and coexistence properties of the dense phases of water calculated using computer simulation", Physical Chemistry Chemical Physics '''11''' pp. 556-562 (2009)]</ref> | The [[Phase diagrams | phase diagram]] of the TIP4P/2005 model is given in a publication by Abascal, Sanz and Vega <ref>[http://dx.doi.org/10.1039/b812832d Jose L. F. Abascal, Eduardo Sanz and Carlos Vega "Triple points and coexistence properties of the dense phases of water calculated using computer simulation", Physical Chemistry Chemical Physics '''11''' pp. 556-562 (2009)]</ref> | ||
and for negative [[pressure]]s in the publication | and for negative [[pressure]]s in the publication | ||
<ref>[http://dx.doi.org/10.1063/1.3182727 M. M. Conde, C. Vega, G. A. Tribello, and B. Slater "The phase diagram of water at negative pressures: Virtual ices", Journal of Chemical Physics '''131''' 034510 (2009)]</ref> | <ref>[http://dx.doi.org/10.1063/1.3182727 M. M. Conde, C. Vega, G. A. Tribello, and B. Slater "The phase diagram of water at negative pressures: Virtual ices", Journal of Chemical Physics '''131''' 034510 (2009)]</ref> | ||
====Liquid-vapour equilibria==== | ====Liquid-vapour equilibria==== | ||
<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> | <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> | ||
====Plastic crystal phases==== | ====Plastic crystal phases==== | ||
Recent simulations have suggested the possibility of a [[Plastic crystals | plastic crystal]] phase or phases for water | Recent simulations have suggested the possibility of a [[Plastic crystals | plastic crystal]] phase or phases for water <ref>[http://dx.doi.org/10.1039/b812834k J. L. Aragones, M. M. Conde, E. G. Noya and C. Vega "The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase", Physical Chemistry Chemical Physics '''11''' pp. 543- (2009)]</ref> | ||
<ref>[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]</ref> | |||
==Surface tension== | ==Surface tension== | ||
The [[surface tension]] has been studied for the TIP4P/2005 model | The [[surface tension]] has been studied for the TIP4P/2005 model | ||
<ref>[http://dx.doi.org/10.1063/1.2715577 C. Vega and E. de Miguel "Surface tension of the most popular models of water by using the test-area simulation method", Journal of Chemical Physics '''126''' 154707 (2007)]</ref> | <ref>[http://dx.doi.org/10.1063/1.2715577 C. Vega and E. de Miguel "Surface tension of the most popular models of water by using the test-area simulation method", Journal of Chemical Physics '''126''' 154707 (2007)]</ref> | ||
<ref>[http://dx.doi.org/10.1063/1.3279128 José Alejandre and Gustavo A. Chapela "The surface tension of TIP4P/2005 water model using | <ref>[http://dx.doi.org/10.1063/1.3279128 José Alejandre and Gustavo A. Chapela "The surface tension of TIP4P/2005 water model using the Ewald sums for the dispersion interactions", Journal of Chemical Physics '''132''' 014701 (2010)]</ref> | ||
==Self-diffusion coefficient== | ==Self-diffusion coefficient== | ||
The TIP4P/2005 potential has a [[Diffusion |self-diffusion]] coefficient, in bulk water at 298 K, of 0.21 Å<sup>2</sup> ps<sup>−1</sup> in a classical simulation of 216 water molecules (experimental value: 0.23 Å<sup>2</sup> ps<sup>−1</sup>) | The TIP4P/2005 potential has a [[Diffusion |self-diffusion]] coefficient, in bulk water at 298 K, of 0.21 Å<sup>2</sup> ps<sup>−1</sup> in a classical simulation of 216 water molecules (experimental value: 0.23 Å<sup>2</sup> ps<sup>−1</sup>) | ||
<ref>[http://dx.doi.org/10.1063/1.2925792 Thomas E. Markland, Scott Habershon, and David E. Manolopoulos "Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice", Journal of Chemical Physics '''128''' 194506 (2008 | <ref>[http://dx.doi.org/10.1063/1.2925792 Thomas E. Markland, Scott Habershon, and David E. Manolopoulos "Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice", Journal of Chemical Physics '''128''' 194506 (2008)]</ref>. | ||
==References== | ==References== | ||
<references/> | <references/> | ||
'''Related reading''' | '''Related reading''' | ||
*[http://dx.doi.org/10.1080/00268970902784926 Helena L. Pi, Juan L. Aragones, Carlos Vega, Eva G. Noya, Jose L. F. Abascal, Miguel A. Gonzalez and Carl McBride "Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima", Molecular Physics '''107''' pp. 365-374 (2009)] | *[http://dx.doi.org/10.1080/00268970902784926 Helena L. Pi, Juan L. Aragones, Carlos Vega, Eva G. Noya, Jose L. F. Abascal, Miguel A. Gonzalez and Carl McBride "Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima", Molecular Physics '''107''' pp. 365-374 (2009)] | ||
==External links and resources== | ==External links and resources== |