TIP4P model of water - Revision history

Carl McBride: Added mention of second virial coefficient

2011-01-20T12:15:32Z

Added mention of second virial coefficient

← Older revision		Revision as of 14:15, 20 January 2011
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	===Melting point===		===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>.		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==		==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>).		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:

Carl McBride: /* Phase diagram */ Corrected figure number

2010-07-07T13:24:20Z

Phase diagram: Corrected figure number

← Older revision		Revision as of 15:24, 7 July 2010
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	==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. 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 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\|500px]]		:[[Image:TIP4P_phase_diagram.png\|500px]]
	===Plastic crystal phases===		===Plastic crystal phases===
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	===Melting point===		===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>.		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==		==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>).		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>).

Carl McBride: /* Parameters */

2010-07-06T10:28:52Z

Parameters

← Older revision		Revision as of 12:28, 6 July 2010
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	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 [[BF model of water \|Bernal and Fowler model]], which was proposed in 1933.
	==Parameters==		==Parameters==
	[[Image:Four_site_water_model.png‎~~\|center~~\|400px]]		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\|400px]]


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	\| 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. 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 following is the phase diagram of the TIP4P 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>).

Carl McBride: Added a caption

2010-07-06T10:22:29Z

Added a caption

← Older revision		Revision as of 12:22, 6 July 2010
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	\|}		\|}
	==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. 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>).
	:[[Image:TIP4P_phase_diagram.png\|500px]]		:[[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~~>[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>.		<ref name="multiple2"> </ref>.
	==Melting point==		===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>.		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==		==Shear viscosity==

Carl McBride: Added melting point data.

2010-07-06T10:14:21Z

Added melting point data.

← Older revision		Revision as of 12:14, 6 July 2010
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	\|}		\|}
	==Phase diagram==		==Phase diagram==
	[[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>[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>.		<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>.
			==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==		==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>).		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>).

Carl McBride: Mention of year of BF model

2010-07-05T15:32:23Z

Mention of year of BF model

← Older revision		Revision as of 17:32, 5 July 2010
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	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 ~~original~~ [[BF \|Bernal and Fowler model]].		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.
	==Parameters==		==Parameters==
	[[Image:Four_site_water_model.png‎\|center\|400px]]		[[Image:Four_site_water_model.png‎\|center\|400px]]

Carl McBride: /* Plastic crystal phases */ Changed a reference to Cite format

2010-03-05T14:21:27Z

Plastic crystal phases: Changed a reference to Cite format

← Older revision		Revision as of 16:21, 5 March 2010
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	[[Image:TIP4P_phase_diagram.png\|right\|400px]]		[[Image:TIP4P_phase_diagram.png\|right\|400px]]
	===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
	*[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>[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>.

	==Shear viscosity==		==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>).		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>).

Jlfabascal: /* Shear viscosity */ Corrected name of model

2010-03-05T14:10:18Z

Shear viscosity: Corrected name of model

← Older revision		Revision as of 16:10, 5 March 2010
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	*[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)]		*[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)]
	==Shear viscosity==		==Shear viscosity==
	The [[shear viscosity]] for the ~~TIP3P~~ 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>).		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>).

	==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:

Jlfabascal: Added a section for shear viscosity

2010-03-05T14:07:49Z

Added a section for shear viscosity

← Older revision		Revision as of 16:07, 5 March 2010
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	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.
	*[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)]		*[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)]
			==Shear viscosity==
			The [[shear viscosity]] for the TIP3P 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>).
	==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:

Nice and Tidy: TIP4P moved to TIP4P model of water

2010-02-23T14:48:39Z

TIP4P moved to TIP4P model of water

← Older revision	Revision as of 16:48, 23 February 2010
(No difference)