CLAYFF force field - Revision history

143.117.17.186: /* Functional form */

2022-09-13T09:40:54Z

Functional form

← Older revision		Revision as of 11:40, 13 September 2022
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	(Eq. 7 <ref name="Cygan"> </ref>):		(Eq. 7 <ref name="Cygan"> </ref>):

	:<math> E_{\mathrm {angle~bend}} \sum_{\rm {angles}} k_2 \left(\theta_{ijk} -\theta_{0}\right)^2</math>		:<math> E_{\mathrm {angle~bend}} = \sum_{\rm {angles}} k_2 \left(\theta_{ijk} -\theta_{0}\right)^2</math>

	==Parameters==		==Parameters==
	==References==		==References==

Carl McBride: Reverted edits by 70.135.118.126 (talk) to last revision by Carl McBride

2012-01-04T14:32:15Z

Reverted edits by 70.135.118.126 (talk) to last revision by Carl McBride

← Older revision		Revision as of 16:32, 4 January 2012
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	[[category: Force fields]]		[[category: Force fields]]
	~~[http://www.prlog.org/11289974-phone-number-lookup-verizon-phone-number-reverse-lookup-to-get-information-you-need-quickly.html phone address lookup]~~

	~~[http://thetvtopc.com/Reverse_Cell_Phone_Lookup_Number reverse phone number lookup]~~

70.135.118.126 at 05:58, 4 January 2012

2012-01-04T05:58:48Z

← Older revision		Revision as of 07:58, 4 January 2012
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	[[category: Force fields]]		[[category: Force fields]]
			[http://www.prlog.org/11289974-phone-number-lookup-verizon-phone-number-reverse-lookup-to-get-information-you-need-quickly.html phone address lookup]

			[http://thetvtopc.com/Reverse_Cell_Phone_Lookup_Number reverse phone number lookup]

Carl McBride: Started adding the functional form

2011-01-19T11:37:41Z

Started adding the functional form

@@ Line 1: / Line 1: @@
-'''ClayFF'''<ref>[http://dx.doi.org/10.1021/jp0363287 Randall T. Cygan, Jian-Jie Liang, and Andrey G. Kaliniche "Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field" Journal of Physical Chemistry B '''108''' pp. 1255-1266 (2004)]</ref> is a general [[Force fields |force field]] suitable for the simulation of hydrated and multicomponent mineral systems and their [[Interface |interfaces]] with aqueous [[solutions]].
+'''ClayFF'''<ref name="Cygan">[http://dx.doi.org/10.1021/jp0363287 Randall T. Cygan, Jian-Jie Liang, and Andrey G. Kaliniche "Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field" Journal of Physical Chemistry B '''108''' pp. 1255-1266 (2004)]</ref> is a general [[Force fields |force field]] suitable for the simulation of hydrated and multicomponent mineral systems and their [[Interface |interfaces]] with aqueous [[solutions]].
 With the issue of rising atmospheric concentration of the greenhouse (global warming) gas, [[carbon dioxide]] (CO<sub>2</sub>) also comes a burgeoning interest in novel repositories in which to inexpensively "bury" CO<sub>2</sub> to reduce its atmospheric load.  This issue, among others, has prompted scientists to examine various ubiquitous and inexpensive [[clays]] (for example, [[montmorrillonite]] or [[kaolinite]]) as  potential CO<sub>2</sub> repositories.  But clays are heterogeneous, somewhat unstructured and molecularly complex entities (by comparison to, for example, pure salt --- [[sodium chloride]] --- crystals), and there are uncertainties in experimental methods for studying the binding and retention of other atoms, ions, and molecules (such as CO<sub>2</sub>) to hydrated ([[water]]-wettened) clays.   Hence, it is important to apply theoretical [[Realistic models |molecular models]] to achieve a fundamental atomic-level understanding, interpretation, and prediction of these chemical phenomena. ClayFF is available in  [[Materials modelling and computer simulation codes |molecular simulation codes]] (for example, [[MCCCS Towhee]] and [[OpenMD]]) and was  developed by Sandia National Laboratories chemist, Randall Cygan, and collaborators at the University of Illinois at Urbana-Champaign. It is suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions. The ClayFF approach treats most inter-atomic interactions as being non-bonded. This allows the  use of the force field for a wide variety of phases and  properly accounts for energy and momentum transfer between the fluid phase and the solid, while keeping the number of parameters small enough to permit modelling of relatively large and highly disordered systems such as clays.
 ==Functional form==
 ==Parameters==
 ==References==

Carl McBride: Slight tidy and added internal links

2011-01-19T09:13:52Z

Slight tidy and added internal links

← Older revision		Revision as of 11:13, 19 January 2011
Line 1:		Line 1:
	With the issue of rising atmospheric concentration of the ~~Greenhouse~~ (global warming) gas, carbon dioxide (~~CO2~~) also comes a burgeoning interest in novel repositories in which to inexpensively "bury" ~~CO2~~ to reduce its atmospheric load. This issue, among others, has prompted scientists to examine various ubiquitous and inexpensive clays (for example, montmorrillonite or kaolinite) as potential ~~CO2~~ repositories. But clays are heterogeneous, somewhat unstructured and molecularly complex entities (by comparison to, for example, pure salt --- sodium chloride --- crystals), and there are uncertainties in experimental methods for studying the binding and retention of other atoms, ions, and molecules (such as ~~CO2~~) to hydrated (water-wettened) clays. Hence, it is important to apply theoretical molecular models to achieve a fundamental atomic-level understanding, interpretation, and prediction of these chemical phenomena. ~~CLAYFF,a~~ molecular simulation ~~code~~ developed by Sandia National Laboratories chemist, Randall Cygan, and collaborators at the University of Illinois at Urbana-Champaign, is suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions. The ~~CLAYFF~~ approach treats most ~~interatomic~~ interactions as ~~nonbonded~~. This allows the use of the force field for a wide variety of phases and properly accounts for energy and momentum transfer between the fluid phase and the solid, while keeping the number of parameters small enough to permit ~~modeling~~ of relatively large and highly disordered systems such as clays.		'''ClayFF'''<ref>[http://dx.doi.org/10.1021/jp0363287 Randall T. Cygan, Jian-Jie Liang, and Andrey G. Kaliniche "Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field" Journal of Physical Chemistry B '''108''' pp. 1255-1266 (2004)]</ref> is a general [[Force fields \|force field]] suitable for the simulation of hydrated and multicomponent mineral systems and their [[Interface \|interfaces]] with aqueous [[solutions]].
			With the issue of rising atmospheric concentration of the greenhouse (global warming) gas, [[carbon dioxide]] (CO<sub>2</sub>) also comes a burgeoning interest in novel repositories in which to inexpensively "bury" CO<sub>2</sub> to reduce its atmospheric load. This issue, among others, has prompted scientists to examine various ubiquitous and inexpensive [[clays]] (for example, [[montmorrillonite]] or [[kaolinite]]) as potential CO<sub>2</sub> repositories. But clays are heterogeneous, somewhat unstructured and molecularly complex entities (by comparison to, for example, pure salt --- [[sodium chloride]] --- crystals), and there are uncertainties in experimental methods for studying the binding and retention of other atoms, ions, and molecules (such as CO<sub>2</sub>) to hydrated ([[water]]-wettened) clays. Hence, it is important to apply theoretical [[Realistic models \|molecular models]] to achieve a fundamental atomic-level understanding, interpretation, and prediction of these chemical phenomena. ClayFF is available in [[Materials modelling and computer simulation codes \|molecular simulation codes]] (for example, [[MCCCS Towhee]] and [[OpenMD]]) and was developed by Sandia National Laboratories chemist, Randall Cygan, and collaborators at the University of Illinois at Urbana-Champaign. It is suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions. The ClayFF approach treats most inter-atomic interactions as being non-bonded. This allows the use of the force field for a wide variety of phases and properly accounts for energy and momentum transfer between the fluid phase and the solid, while keeping the number of parameters small enough to permit modelling of relatively large and highly disordered systems such as clays.



	'''CLAYFF'''<ref>[http://dx.doi.org/10.1021/jp0363287 Randall T. Cygan, Jian-Jie Liang, and Andrey G. Kaliniche "Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field" Journal of Physical Chemistry B '''108''' pp. 1255-1266 (2004)]</ref> is a general [[Force fields \|force field]] suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions.
	==Functional form==		==Functional form==
	==Parameters==		==Parameters==
	==References==		==References==
	<references/>		<references/>
			==External links==
			*[http://www.sandia.gov/eesector/gs/gc/rtc.htm Dr. Randall T. Cygan]

	[[category: Force fields]]		[[category: Force fields]]

Vintoad at 16:33, 18 January 2011

2011-01-18T16:33:34Z

← Older revision		Revision as of 18:33, 18 January 2011
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	~~{{stub-general}}~~
	'''CLAYFF'''<ref>[http://dx.doi.org/10.1021/jp0363287 Randall T. Cygan, Jian-Jie Liang, and Andrey G. Kaliniche "Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field" Journal of Physical Chemistry B '''108''' pp. 1255-1266 (2004)]</ref> is a general [[Force fields \|force field]] suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions.		'''CLAYFF'''<ref>[http://dx.doi.org/10.1021/jp0363287 Randall T. Cygan, Jian-Jie Liang, and Andrey G. Kaliniche "Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field" Journal of Physical Chemistry B '''108''' pp. 1255-1266 (2004)]</ref> is a general [[Force fields \|force field]] suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions.
	==Functional form==		==Functional form==

134.253.26.6 at 16:11, 18 January 2011

2011-01-18T16:11:41Z

← Older revision		Revision as of 18:11, 18 January 2011
Line 1:		Line 1:
	With the issue of rising atmospheric concentration of the Greenhouse (global warming) gas, carbon dioxide (CO2) also comes a burgeoning interest in novel repositories in which to inexpensively "bury" CO2 to reduce its atmospheric load. This issue, among others, has prompted scientists to examine various ubiquitous and inexpensive clays (~~For~~ example, montmorrillonite or kaolinite as potential CO2 repositories), But clays are heterogeneous, somewhat unstructured ~~andmolecularly~~ complex entities (by comparison to, for example, pure salt --- sodium chloride --- crystals), and there are uncertainties in experimental methods for studying the binding and retention of other atoms, ions, and molecules (such as CO2) to hydrated (water-wettened) clays. Hence, it is important to apply theoretical molecular models to achieve a fundamental atomic-level understanding, interpretation, and prediction of these chemical phenomena. CLAYFF,a molecular simulation code developed by Sandia National Laboratories chemist, Randall Cygan and collaborators at the University of Illinois at Urbana-Champaign, is suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions. The CLAYFF approach treats most interatomic interactions as nonbonded. This allows the ~~effective~~ use of the force field for a wide variety of phases and to properly ~~account~~ for energy and momentum transfer between the fluid phase and the solid, while keeping the number of parameters small enough to ~~allow~~ modeling of relatively large and highly disordered systems such as clays.		With the issue of rising atmospheric concentration of the Greenhouse (global warming) gas, carbon dioxide (CO2) also comes a burgeoning interest in novel repositories in which to inexpensively "bury" CO2 to reduce its atmospheric load. This issue, among others, has prompted scientists to examine various ubiquitous and inexpensive clays (for example, montmorrillonite or kaolinite) as potential CO2 repositories. But clays are heterogeneous, somewhat unstructured and molecularly complex entities (by comparison to, for example, pure salt --- sodium chloride --- crystals), and there are uncertainties in experimental methods for studying the binding and retention of other atoms, ions, and molecules (such as CO2) to hydrated (water-wettened) clays. Hence, it is important to apply theoretical molecular models to achieve a fundamental atomic-level understanding, interpretation, and prediction of these chemical phenomena. CLAYFF,a molecular simulation code developed by Sandia National Laboratories chemist, Randall Cygan, and collaborators at the University of Illinois at Urbana-Champaign, is suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions. The CLAYFF approach treats most interatomic interactions as nonbonded. This allows the use of the force field for a wide variety of phases and properly accounts for energy and momentum transfer between the fluid phase and the solid, while keeping the number of parameters small enough to permit modeling of relatively large and highly disordered systems such as clays.

134.253.26.6: CLAYFF is a molecular simulation code for modeling the interaction of atomic, ionic and molecular species with relatively disordered multicomponent mineral systems such as clays.

2011-01-18T16:04:13Z

CLAYFF is a molecular simulation code for modeling the interaction of atomic, ionic and molecular species with relatively disordered multicomponent mineral systems such as clays.

← Older revision		Revision as of 18:04, 18 January 2011
Line 1:		Line 1:
			With the issue of rising atmospheric concentration of the Greenhouse (global warming) gas, carbon dioxide (CO2) also comes a burgeoning interest in novel repositories in which to inexpensively "bury" CO2 to reduce its atmospheric load. This issue, among others, has prompted scientists to examine various ubiquitous and inexpensive clays (For example, montmorrillonite or kaolinite as potential CO2 repositories), But clays are heterogeneous, somewhat unstructured andmolecularly complex entities (by comparison to, for example, pure salt --- sodium chloride --- crystals), and there are uncertainties in experimental methods for studying the binding and retention of other atoms, ions, and molecules (such as CO2) to hydrated (water-wettened) clays. Hence, it is important to apply theoretical molecular models to achieve a fundamental atomic-level understanding, interpretation, and prediction of these chemical phenomena. CLAYFF,a molecular simulation code developed by Sandia National Laboratories chemist, Randall Cygan and collaborators at the University of Illinois at Urbana-Champaign, is suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions. The CLAYFF approach treats most interatomic interactions as nonbonded. This allows the effective use of the force field for a wide variety of phases and to properly account for energy and momentum transfer between the fluid phase and the solid, while keeping the number of parameters small enough to allow modeling of relatively large and highly disordered systems such as clays.



	{{stub-general}}		{{stub-general}}
	'''CLAYFF'''<ref>[http://dx.doi.org/10.1021/jp0363287 Randall T. Cygan, Jian-Jie Liang, and Andrey G. Kaliniche "Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field" Journal of Physical Chemistry B '''108''' pp. 1255-1266 (2004)]</ref> is a general [[Force fields \|force field]] suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions.		'''CLAYFF'''<ref>[http://dx.doi.org/10.1021/jp0363287 Randall T. Cygan, Jian-Jie Liang, and Andrey G. Kaliniche "Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field" Journal of Physical Chemistry B '''108''' pp. 1255-1266 (2004)]</ref> is a general [[Force fields \|force field]] suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions.

Nice and Tidy at 11:46, 5 March 2010

2010-03-05T11:46:48Z

← Older revision		Revision as of 13:46, 5 March 2010
Line 1:		Line 1:
	{{stub-general}}		{{stub-general}}
	'''CLAYFF'''<ref>[http://dx.doi.org/10.1021/jp0363287 Randall T. Cygan, Jian-Jie Liang, and Andrey G. Kaliniche "Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field" Journal of Physical Chemistry B '''108''' pp. 1255-1266 (2004)]</ref> is a general [[Force fields \|force field]] suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions.		'''CLAYFF'''<ref>[http://dx.doi.org/10.1021/jp0363287 Randall T. Cygan, Jian-Jie Liang, and Andrey G. Kaliniche "Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field" Journal of Physical Chemistry B '''108''' pp. 1255-1266 (2004)]</ref> is a general [[Force fields \|force field]] suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions.
			==Functional form==
			==Parameters==
	==References==		==References==
	<references/>		<references/>

	[[category: Force fields]]		[[category: Force fields]]

Nice and Tidy: CLAYFF moved to CLAYFF force field

2010-03-05T11:46:26Z

CLAYFF moved to CLAYFF force field

← Older revision	Revision as of 13:46, 5 March 2010
(No difference)