E3B water model - Revision history

Grsafety: Corrected citations for E3B2 and E3B3 sections.

2025-03-03T09:03:28Z

Corrected citations for E3B2 and E3B3 sections.

← Older revision		Revision as of 11:03, 3 March 2025
Line 1:		Line 1:
	The '''E3B''' (explicit [[Many-body interactions \|three-body]]) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B '''112''' pp. 8311-8318 (2008)]</ref><ref>[http://dx.doi.org/10.1063/1.3587053 C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner "Robust three-body water simulation model", Journal of Chemical Physics '''134''' 184501 (2011)]</ref> of [[water]].		The '''E3B''' (explicit [[Many-body interactions \|three-body]]) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B '''112''' pp. 8311-8318 (2008)]</ref><ref name="E3B2">[http://dx.doi.org/10.1063/1.3587053 C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner "Robust three-body water simulation model", Journal of Chemical Physics '''134''' 184501 (2011)]</ref> of [[water]].
	==Parameters==		==Parameters==
	The E3B potential is given by		The E3B potential is given by
Line 17:		Line 17:
	where <math>E^A = 1745.7</math> kJ/mol, <math>E^B = -4565.0</math> kJ/mol, and <math>E^C = 7606.8</math> kJ/mol.		where <math>E^A = 1745.7</math> kJ/mol, <math>E^B = -4565.0</math> kJ/mol, and <math>E^C = 7606.8</math> kJ/mol.
	==E3B2==		==E3B2==
			<ref name="E3B2" />
			==E3B3==
	<ref>[http://dx.doi.org/10.1021/acs.jctc.5b00117 Craig J. Tainter, Liang Shi, and James L. Skinner "Reparametrized E3B (Explicit Three-Body) Water Model Using the TIP4P/2005 Model as a Reference", Journal of Chemical Theory and Computation '''11''' pp. 2268-2277 (2015)]</ref>		<ref>[http://dx.doi.org/10.1021/acs.jctc.5b00117 Craig J. Tainter, Liang Shi, and James L. Skinner "Reparametrized E3B (Explicit Three-Body) Water Model Using the TIP4P/2005 Model as a Reference", Journal of Chemical Theory and Computation '''11''' pp. 2268-2277 (2015)]</ref>
	~~==E3B3==~~
	<ref>[http://dx.doi.org/10.1063/1.4952991 Yicun Ni and J. L. Skinner "Evidence for a liquid-liquid critical point in supercooled water within the E3B3 model and a possible interpretation of the kink in the homogeneous nucleation line", Journal of Chemical Physics '''144''' 214501 (2016)]</ref>		<ref>[http://dx.doi.org/10.1063/1.4952991 Yicun Ni and J. L. Skinner "Evidence for a liquid-liquid critical point in supercooled water within the E3B3 model and a possible interpretation of the kink in the homogeneous nucleation line", Journal of Chemical Physics '''144''' 214501 (2016)]</ref>
	==References==		==References==

Carl McBride: opened E3B2 and E3B3 sections

2016-06-15T14:04:01Z

opened E3B2 and E3B3 sections

← Older revision		Revision as of 16:04, 15 June 2016
Line 1:		Line 1:
	The '''E3B''' (~~effective~~ [[Many-body interactions \|three-body]]) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B '''112''' pp. 8311-8318 (2008)]</ref><ref>[http://dx.doi.org/10.1063/1.3587053 C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner "Robust three-body water simulation model", Journal of Chemical Physics '''134''' 184501 (2011)]</ref> of [[water]].		The '''E3B''' (explicit [[Many-body interactions \|three-body]]) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B '''112''' pp. 8311-8318 (2008)]</ref><ref>[http://dx.doi.org/10.1063/1.3587053 C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner "Robust three-body water simulation model", Journal of Chemical Physics '''134''' 184501 (2011)]</ref> of [[water]].
	==Parameters==		==Parameters==
	The E3B potential is given by		The E3B potential is given by
Line 16:		Line 16:

	where <math>E^A = 1745.7</math> kJ/mol, <math>E^B = -4565.0</math> kJ/mol, and <math>E^C = 7606.8</math> kJ/mol.		where <math>E^A = 1745.7</math> kJ/mol, <math>E^B = -4565.0</math> kJ/mol, and <math>E^C = 7606.8</math> kJ/mol.
			==E3B2==
			<ref>[http://dx.doi.org/10.1021/acs.jctc.5b00117 Craig J. Tainter, Liang Shi, and James L. Skinner "Reparametrized E3B (Explicit Three-Body) Water Model Using the TIP4P/2005 Model as a Reference", Journal of Chemical Theory and Computation '''11''' pp. 2268-2277 (2015)]</ref>
			==E3B3==
			<ref>[http://dx.doi.org/10.1063/1.4952991 Yicun Ni and J. L. Skinner "Evidence for a liquid-liquid critical point in supercooled water within the E3B3 model and a possible interpretation of the kink in the homogeneous nucleation line", Journal of Chemical Physics '''144''' 214501 (2016)]</ref>
	==References==		==References==
	<references/>		<references/>
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Carl McBride: Slight tidy

2011-05-11T14:06:27Z

Slight tidy

← Older revision		Revision as of 16:06, 11 May 2011
Line 1:		Line 1:
	~~{{Stub-water}}~~
	The '''E3B''' (effective [[Many-body interactions \|three-body]]) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B '''112''' pp. 8311-8318 (2008)]</ref><ref>[http://dx.doi.org/10.1063/1.3587053 C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner "Robust three-body water simulation model", Journal of Chemical Physics '''134''' 184501 (2011)]</ref> of [[water]].		The '''E3B''' (effective [[Many-body interactions \|three-body]]) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B '''112''' pp. 8311-8318 (2008)]</ref><ref>[http://dx.doi.org/10.1063/1.3587053 C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner "Robust three-body water simulation model", Journal of Chemical Physics '''134''' 184501 (2011)]</ref> of [[water]].
	==Parameters==		==Parameters==
Line 10:		Line 9:
	:<math>E_{ij} = E_{ij}^{\mathrm{TIP4P}} + E_2 e^{-k_2r_{ij}} </math>		:<math>E_{ij} = E_{ij}^{\mathrm{TIP4P}} + E_2 e^{-k_2r_{ij}} </math>

	where <math>E_{ij}^{\mathrm{TIP4P}}</math> represents the [[TIP4P model of water]]		where <math>E_{ij}^{\mathrm{TIP4P}}</math> represents the [[TIP4P model of water]],
			<math>E_2 = 2.349\times10^6</math> kJ/mol, <math>k_2 = 4.872</math> Å<sup>-1</sup>,
	and		and

	:<math>\Delta E_{ijk} =\Delta E_{ijk}^A + \Delta E_{ijk}^B + \Delta E_{ijk}^C </math>		:<math>\Delta E_{ijk} =\Delta E_{ijk}^A + \Delta E_{ijk}^B + \Delta E_{ijk}^C </math>

	where ~~<math>E_2 = 2.349\times10^6</math> kJ/mol, <math>k_2 = 4.872</math> Å<sup>-1</sup>,~~ <math>E^A = 1745.7</math> kJ/mol, <math>E^B = -4565.0</math> kJ/mol, and <math>E^C = 7606.8</math> kJ/mol.		where <math>E^A = 1745.7</math> kJ/mol, <math>E^B = -4565.0</math> kJ/mol, and <math>E^C = 7606.8</math> kJ/mol.
	==References==		==References==
	<references/>		<references/>
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Carl McBride: Added the model

2011-05-11T14:03:12Z

Added the model

@@ Line 1: / Line 1: @@
 {{Stub-water}}
 The '''E3B''' (effective [[Many-body interactions |three-body]]) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B '''112''' pp. 8311-8318 (2008)]</ref><ref>[http://dx.doi.org/10.1063/1.3587053 C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner "Robust three-body water simulation model", Journal of Chemical Physics '''134''' 184501 (2011)]</ref> of [[water]].
 ==References==
 <references/>
 [[category: water]]
 [[category: models]]

Carl McBride: Added an internal link

2011-05-11T10:04:33Z

Added an internal link

← Older revision		Revision as of 12:04, 11 May 2011
Line 1:		Line 1:
	{{Stub-water}}		{{Stub-water}}
	The '''E3B''' (effective three-body) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B '''112''' pp. 8311-8318 (2008)]</ref><ref>[http://dx.doi.org/10.1063/1.3587053 C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner "Robust three-body water simulation model", Journal of Chemical Physics '''134''' 184501 (2011)]</ref> of [[water]].		The '''E3B''' (effective [[Many-body interactions \|three-body]]) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B '''112''' pp. 8311-8318 (2008)]</ref><ref>[http://dx.doi.org/10.1063/1.3587053 C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner "Robust three-body water simulation model", Journal of Chemical Physics '''134''' 184501 (2011)]</ref> of [[water]].
	==References==		==References==
	<references/>		<references/>
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Carl McBride: Added a recent publication

2011-05-11T10:03:54Z

Added a recent publication

← Older revision		Revision as of 12:03, 11 May 2011
Line 1:		Line 1:
	{{Stub-water}}		{{Stub-water}}
	The '''E3B''' (effective three-body) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B '''112''' pp. 8311-8318 (2008)]</ref> of [[water]].		The '''E3B''' (effective three-body) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B '''112''' pp. 8311-8318 (2008)]</ref><ref>[http://dx.doi.org/10.1063/1.3587053 C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner "Robust three-body water simulation model", Journal of Chemical Physics '''134''' 184501 (2011)]</ref> of [[water]].
	==References==		==References==
	<references/>		<references/>
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Carl McBride: New page: {{Stub-water}} The '''E3B''' (effective three-body) model[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interacti...

2009-11-23T14:27:39Z

New page: {{Stub-water}} The '''E3B''' (effective three-body) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interacti...

New page

{{Stub-water}}
The '''E3B''' (effective three-body) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B '''112''' pp. 8311-8318 (2008)]</ref> of [[water]].
==References==
<references/>
[[category: water]]
[[category: models]]