Editing TIP4P/2005 model of water
Jump to navigation
Jump to search
The edit can be undone. Please check the comparison below to verify that this is what you want to do, and then publish the changes below to finish undoing the edit.
Latest revision | Your text | ||
Line 19: | Line 19: | ||
*[[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 in the [[Phase diagrams: Pressure-temperature plane |pressure-temperature plane]] (adapted from Fig. 9a of <ref name="multiple2">[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>) | The [[Phase diagrams | phase diagram]] of the TIP4P/2005 model in the [[Phase diagrams: Pressure-temperature plane |pressure-temperature plane]] (adapted from Fig. 9a of <ref name="multiple2">[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>) | ||
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> | 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> | ||
:[[Image:TIP4P_2005_phase_diagram.png|400px]] | |||
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 <ref name="multiple2"></ref><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> | Recent simulations have suggested the possibility of a [[Plastic crystals | plastic crystal]] phase or phases for water <ref name="multiple2"> </ref><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> | ||
====Supercooled region==== | ====Supercooled region==== | ||
The [[Supercooling and nucleation | supercooled]] region has been studied by Abascal and Vega <ref>[http://dx.doi.org/10.1063/1.3585676 J. L. F. Abascal and C. Vega "Note: Equation of state and compressibility of supercooled water: Simulations and experiment", Journal of Chemical Physics '''134''' 186101 (2011)]</ref>, locating a [[Widom line]] <ref>[http://dx.doi.org/10.1063/1.3594545 K. T. Wikfeldt, C. Huang, A. Nilsson, and L. G. M. Pettersson "Enhanced small-angle scattering connected to the Widom line in simulations of supercooled water", Journal of Chemical Physics '''134''' 214506 (2011)]</ref>, indicating a [[second critical point for water]] located at 1350 bar and 193 K. | The [[Supercooling and nucleation | supercooled]] region has been studied by Abascal and Vega <ref>[http://dx.doi.org/10.1063/1.3585676 J. L. F. Abascal and C. Vega "Note: Equation of state and compressibility of supercooled water: Simulations and experiment", Journal of Chemical Physics '''134''' 186101 (2011)]</ref>, locating a [[Widom line]] <ref>[http://dx.doi.org/10.1063/1.3594545 K. T. Wikfeldt, C. Huang, A. Nilsson, and L. G. M. Pettersson "Enhanced small-angle scattering connected to the Widom line in simulations of supercooled water", Journal of Chemical Physics '''134''' 214506 (2011)]</ref>, indicating a [[second critical point for water]] located at 1350 bar and 193 K. | ||
Line 47: | Line 46: | ||
The [[shear viscosity]] for the TIP4P/2005 model is 0.855 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>). | The [[shear viscosity]] for the TIP4P/2005 model is 0.855 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>). | ||
==Liquid-liquid critical point== | ==Liquid-liquid critical point== | ||
For the TIP4P/2005 model the [[Liquid-liquid phase transitions | liquid-liquid]] [[critical points | critical point]] is located at | For the TIP4P/2005 model the [[Liquid-liquid phase transitions | liquid-liquid]] [[critical points | critical point]] is located at <math>T_c = 193</math>K, <math>p_c =1350</math> bar and having a density of <math>\rho_c =1.012</math> g/cm<sup>3</sup> <ref>[http://dx.doi.org/10.1063/1.3506860 José L. F. Abascal and Carlos Vega "Widom line and the liquid–liquid critical point for the TIP4P/2005 water model", Journal of Chemical Physics '''133''' 234502 (2010)]</ref>. | ||
==Structure factor== | ==Structure factor== | ||
The [[structure factor]], in particular for small wave vectors, has been calculated by Sedlmeier, Horinek and Netz <ref>[http://dx.doi.org/10.1021/ja1064137 Felix Sedlmeier, Dominik Horinek, and Roland R. Netz "Spatial Correlations of Density and Structural Fluctuations in Liquid Water: A Comparative Simulation Study", Journal of the American Chemical Society Article ASAP (2011)]</ref>, who observe that the TIP4P/2005 model yields an "almost quantitative agreement". | The [[structure factor]], in particular for small wave vectors, has been calculated by Sedlmeier, Horinek and Netz <ref>[http://dx.doi.org/10.1021/ja1064137 Felix Sedlmeier, Dominik Horinek, and Roland R. Netz "Spatial Correlations of Density and Structural Fluctuations in Liquid Water: A Comparative Simulation Study", Journal of the American Chemical Society Article ASAP (2011)]</ref>, who observe that the TIP4P/2005 model yields an "almost quantitative agreement". | ||
==Virial coefficients== | ==Virial coefficients== | ||
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>. | 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>. | ||
==Thermal conductivity== | ==Thermal conductivity== | ||
[[Thermal conductivity]] <ref>[http://dx.doi.org/10.1063/1.4739855 Frank Römer, Anders Lervik, and Fernando Bresme "Nonequilibrium molecular dynamics simulations of the thermal conductivity of water: A systematic investigation of the SPC/E and TIP4P/2005 models", Journal of Chemical Physics '''137''' 074503 (2012)]</ref>. | [[Thermal conductivity]] <ref>[http://dx.doi.org/10.1063/1.4739855 Frank Römer, Anders Lervik, and Fernando Bresme "Nonequilibrium molecular dynamics simulations of the thermal conductivity of water: A systematic investigation of the SPC/E and TIP4P/2005 models", Journal of Chemical Physics '''137''' 074503 (2012)]</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== |