Editing TIP4P model of water

Jump to: navigation, search

Warning: You are not logged in. Your IP address will be publicly visible if you make any edits. If you log in or create an account, your edits will be attributed to your username, along with other benefits.

The edit can be undone. Please check the comparison below to verify that this is what you want to do, and then save the changes below to finish undoing the edit.
Latest revision Your text
Line 1: Line 1:
 
The '''TIP4P''' model
 
The '''TIP4P''' model
 
<ref>[http://dx.doi.org/10.1063/1.445869    William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura,      Roger W. Impey and Michael L. Klein "Comparison of simple potential functions for simulating liquid water", Journal of Chemical Physics '''79''' pp. 926-935 (1983)]</ref>
 
<ref>[http://dx.doi.org/10.1063/1.445869    William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura,      Roger W. Impey and Michael L. Klein "Comparison of simple potential functions for simulating liquid water", Journal of Chemical Physics '''79''' pp. 926-935 (1983)]</ref>
is a rigid planar four-site interaction potential for [[water]], having a similar geometry to the [[BF model of water |Bernal and  Fowler model]], which was proposed in 1933.
+
is a rigid planar four-site interaction potential for [[water]], having a similar geometry to the original [[BF |Bernal and  Fowler model]].
 
==Parameters==
 
==Parameters==
The TIP4P model consists of a [[Lennard-Jones model | Lennard-Jones site]] for the [[oxygen]] atom, and three charge sites.
+
[[Image:Four_site_water_model.png‎|center|400px]]
::[[Image:Four_site_water_model.png‎|400px]]
 
  
  
Line 13: Line 12:
 
| 0.9572 || 104.52 ||  3.154 || 78.0 || 0 || 0.52 || -2q(H) || 0.15
 
| 0.9572 || 104.52 ||  3.154 || 78.0 || 0 || 0.52 || -2q(H) || 0.15
 
|}
 
|}
 
 
==Phase diagram==
 
==Phase diagram==
The following is the phase diagram of the TIP4P model in the [[Phase diagrams: Pressure-temperature plane |pressure-temperature plane]] (adapted from Fig. 11 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>).
+
[[Image:TIP4P_phase_diagram.png|right|400px]]
:[[Image:TIP4P_phase_diagram.png|500px]]
 
 
===Plastic crystal phases===
 
===Plastic crystal phases===
Recent simulations have demonstrated the existence of  [[Plastic crystals | plastic crystal]] phases for the TIP4P model
+
Recent simulations have demonstrated the existence of  [[Plastic crystals | plastic crystal]] phases for the TIP4P model.
<ref name="multiple2"> </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)]
===Melting point===
 
The melting point [[ice Ih]]-[[water]] at 1 bar is <math>232(4)~K</math><ref name="multiple1"> [http://dx.doi.org/10.1080/00268970600967948  Carlos Vega, Maria Martin-Conde and Andrzej Patrykiejew "Absence of superheating for ice Ih with a free surface: a new method of determining the melting point of different water models", Molecular Physics '''104''' pp. 3583-3592 (2006)]</ref>.
 
==Shear viscosity==
 
The [[shear viscosity]] for the TIP4P model is 0.494 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>).
 
==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>.
 
 
==See also==
 
==See also==
 
The following is a list of [[water models | empirical models]] that build upon this TIP4P model:
 
The following is a list of [[water models | empirical models]] that build upon this TIP4P model:
*[[TIP4F]]
 
*[[TIP4P]]
 
 
*[[TIP4P/2005]]
 
*[[TIP4P/2005]]
*[[TIP4P-Ew]]
+
*[[TIP4P/Ew]]
 
*[[TIP4P/FQ]]
 
*[[TIP4P/FQ]]
 
*[[TIP4P-HB]]
 
*[[TIP4P-HB]]
 
*[[TIP4P/Ice]]
 
*[[TIP4P/Ice]]
 
*[[TIP4P-pol]]
 
*[[TIP4P-pol]]
*[[TIP4PQ/2005]]
 
*[[TIP4P-QDP]]
 
*[[TIP4P-QDP |TIP4P-QDP-LJ]]
 
  
 
==References==
 
==References==

Please note that all contributions to SklogWiki are considered to be released under the Creative Commons Attribution Non-Commercial Share Alike (see SklogWiki:Copyrights for details). If you do not want your writing to be edited mercilessly and redistributed at will, then do not submit it here.
You are also promising us that you wrote this yourself, or copied it from a public domain or similar free resource. Do not submit copyrighted work without permission!

To edit this page, please answer the question that appears below (more info):

Cancel | Editing help (opens in new window)

Template used on this page: