Buckingham potential - Revision history

Carl McBride: /* References */ Added a recent publication

2018-04-20T10:48:22Z

References: Added a recent publication

← Older revision		Revision as of 12:48, 20 April 2018
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	;Related reading		;Related reading
	*[http://www.znaturforsch.com/ra/s64a0200.pdf Teik-Cheng Lim "Alignment of Buckingham Parameters to Generalized Lennard-Jones Potential Functions", Zeitschrift für Naturforschung A '''64a''' pp. 200-204 (2009)]		*[http://www.znaturforsch.com/ra/s64a0200.pdf Teik-Cheng Lim "Alignment of Buckingham Parameters to Generalized Lennard-Jones Potential Functions", Zeitschrift für Naturforschung A '''64a''' pp. 200-204 (2009)]
			*[https://doi.org/10.1080/00268976.2017.1407003 Teik-Cheng Lim and James Alexander Dawson "A convenient and accurate wide-range parameter relationship between Buckingham and Morse potential energy functions", Molecular Physics '''116''' pp. 1127-1132 (2018)]
	[[category: models]]		[[category: models]]

Carl McBride: Added a publñication

2014-02-17T11:03:01Z

Added a publñication

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	==References==		==References==
	<references/>		<references/>
			;Related reading
			*[http://www.znaturforsch.com/ra/s64a0200.pdf Teik-Cheng Lim "Alignment of Buckingham Parameters to Generalized Lennard-Jones Potential Functions", Zeitschrift für Naturforschung A '''64a''' pp. 200-204 (2009)]
	[[category: models]]		[[category: models]]

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

2012-01-04T14:31:41Z

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

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	~~[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 05:57, 4 January 2012

2012-01-04T05:57:19Z

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			[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: Undo revision 12054 by 70.135.124.111 (talk)

2011-12-29T12:28:10Z

Undo revision 12054 by 70.135.124.111 (talk)

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

70.135.124.111 at 18:01, 28 December 2011

2011-12-28T18:01:15Z

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

Carl McBride: Added a See also section

2010-09-07T09:01:35Z

Added a See also section

← Older revision		Revision as of 11:01, 7 September 2010
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	The Buckingham potential describes the exchange repulsion, which originates from the Pauli exclusion principle, by a more realistic exponential function of distance, in contrast to the inverse twelfth power used by the [[Lennard-Jones model \|Lennard-Jones potential]]. However, since the Buckingham potential remains finite even at very small distances, it runs the risk of an un-physical "Buckingham catastrophe" at short range when used in simulations of charged systems. This occurs when the electrostatic attraction artificially overcomes the repulsive barrier. The Lennard-Jones potential is also about 4 times quicker to compute <ref>[http://dx.doi.org/10.1023/A:1007911511862 David N. J. White "A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations", Journal of Computer-Aided Molecular Design '''11''' pp.517-521 (1997)]</ref> and so is more frequently used in [[Computer simulation techniques \| computer simulations]].		The Buckingham potential describes the exchange repulsion, which originates from the Pauli exclusion principle, by a more realistic exponential function of distance, in contrast to the inverse twelfth power used by the [[Lennard-Jones model \|Lennard-Jones potential]]. However, since the Buckingham potential remains finite even at very small distances, it runs the risk of an un-physical "Buckingham catastrophe" at short range when used in simulations of charged systems. This occurs when the electrostatic attraction artificially overcomes the repulsive barrier. The Lennard-Jones potential is also about 4 times quicker to compute <ref>[http://dx.doi.org/10.1023/A:1007911511862 David N. J. White "A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations", Journal of Computer-Aided Molecular Design '''11''' pp.517-521 (1997)]</ref> and so is more frequently used in [[Computer simulation techniques \| computer simulations]].
			==See also==
			*[[Exp-6 potential]]
	==References==		==References==
	<references/>		<references/>
	[[category: models]]		[[category: models]]

Nice and Tidy: Added a reference w.r.t. time to compute.

2010-02-03T14:16:46Z

Added a reference w.r.t. time to compute.

← Older revision		Revision as of 16:16, 3 February 2010
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	~~{{stub-general}}~~
	The '''Buckingham potential''' is given by <ref>[http://dx.doi.org/10.1098/rspa.1938.0173 R. A. Buckingham "The Classical Equation of State of Gaseous Helium, Neon and Argon", Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences '''168''' pp. 264-283 (1938)]</ref>		The '''Buckingham potential''' is given by <ref>[http://dx.doi.org/10.1098/rspa.1938.0173 R. A. Buckingham "The Classical Equation of State of Gaseous Helium, Neon and Argon", Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences '''168''' pp. 264-283 (1938)]</ref>

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	where <math>\Phi_{12}(r)</math> is the [[intermolecular pair potential]], <math>r := \|\mathbf{r}_1 - \mathbf{r}_2\|</math>, and <math>A</math>, <math>B</math> and <math>C</math> are constants.		where <math>\Phi_{12}(r)</math> is the [[intermolecular pair potential]], <math>r := \|\mathbf{r}_1 - \mathbf{r}_2\|</math>, and <math>A</math>, <math>B</math> and <math>C</math> are constants.

	The Buckingham potential describes the exchange repulsion, which originates from the Pauli exclusion principle, by a more realistic exponential function of distance, in contrast to the inverse twelfth power used by the [[Lennard-Jones model \|Lennard-Jones potential]]. However, since the Buckingham potential remains finite even at very small distances, it runs the risk of an un-physical "Buckingham catastrophe" at short range when used in simulations of charged systems.This occurs when the electrostatic attraction artificially overcomes the repulsive barrier. The Lennard-Jones potential is also quicker to compute, and so is more frequently used in [[Computer simulation techniques \| computer simulations]].		The Buckingham potential describes the exchange repulsion, which originates from the Pauli exclusion principle, by a more realistic exponential function of distance, in contrast to the inverse twelfth power used by the [[Lennard-Jones model \|Lennard-Jones potential]]. However, since the Buckingham potential remains finite even at very small distances, it runs the risk of an un-physical "Buckingham catastrophe" at short range when used in simulations of charged systems. This occurs when the electrostatic attraction artificially overcomes the repulsive barrier. The Lennard-Jones potential is also about 4 times quicker to compute <ref>[http://dx.doi.org/10.1023/A:1007911511862 David N. J. White "A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations", Journal of Computer-Aided Molecular Design '''11''' pp.517-521 (1997)]</ref> and so is more frequently used in [[Computer simulation techniques \| computer simulations]].

	==References==		==References==
	<references/>		<references/>
	[[category: models]]		[[category: models]]

Nice and Tidy: Slight tidy.

2010-02-02T16:59:28Z

Slight tidy.

← Older revision		Revision as of 18:59, 2 February 2010
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	{{stub-general}}		{{stub-general}}
	The '''Buckingham potential''' is given by		The '''Buckingham potential''' is given by <ref>[http://dx.doi.org/10.1098/rspa.1938.0173 R. A. Buckingham "The Classical Equation of State of Gaseous Helium, Neon and Argon", Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences '''168''' pp. 264-283 (1938)]</ref>

	:<math>\Phi_{12}(r) = A \exp \left(-Br\right) - \frac{C}{r^6}</math>		:<math>\Phi_{12}(r) = A \exp \left(-Br\right) - \frac{C}{r^6}</math>
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	where <math>\Phi_{12}(r)</math> is the [[intermolecular pair potential]], <math>r := \|\mathbf{r}_1 - \mathbf{r}_2\|</math>, and <math>A</math>, <math>B</math> and <math>C</math> are constants.		where <math>\Phi_{12}(r)</math> is the [[intermolecular pair potential]], <math>r := \|\mathbf{r}_1 - \mathbf{r}_2\|</math>, and <math>A</math>, <math>B</math> and <math>C</math> are constants.

	~~It is named for R. A. Buckingham, and not as is often thought for David Buckingham.~~		The Buckingham potential describes the exchange repulsion, which originates from the Pauli exclusion principle, by a more realistic exponential function of distance, in contrast to the inverse twelfth power used by the [[Lennard-Jones model \|Lennard-Jones potential]]. However, since the Buckingham potential remains finite even at very small distances, it runs the risk of an un-physical "Buckingham catastrophe" at short range when used in simulations of charged systems.This occurs when the electrostatic attraction artificially overcomes the repulsive barrier. The Lennard-Jones potential is also quicker to compute, and so is more frequently used in [[Computer simulation techniques \| computer simulations]].

	The Buckingham potential describes the ~~repulsive~~ exchange repulsion ~~that~~ originates from the Pauli exclusion principle by a more realistic exponential function of distance, in contrast to the inverse twelfth power used by the Lennard-Jones potential. However, since the Buckingham potential is finite even at very small distances, it runs the risk of an ~~unphysical~~ "Buckingham catastrophe" at short range when used in simulations of charged systems~~; this~~ occurs when the electrostatic attraction ~~artifactually~~ overcomes the repulsive barrier. The Lennard-Jones potential is also quicker to compute, and is more frequently used in [[~~molecular dynamics~~]] ~~and other simulations~~.

	==References==		==References==
	~~#[http:~~//dx.doi.org/10.1098/rspa.1938.0173 R. A. Buckingham "The Classical Equation of State of Gaseous Helium, Neon and Argon", Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences '''168''' pp. 264-283 (1938)]		<references/>
	[[category: models]]		[[category: models]]

138.251.94.31 at 17:15, 1 February 2010

2010-02-01T17:15:09Z

← Older revision		Revision as of 19:15, 1 February 2010
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	It is named for R. A. Buckingham, and not as is often thought for David Buckingham.		It is named for R. A. Buckingham, and not as is often thought for David Buckingham.

	The Buckingham potential describes the repulsive exchange repulsion that originates from the Pauli exclusion principle by a more realistic exponential function of distance, in contrast to the inverse twelfth power used by the Lennard-Jones potential. However, since ~~they~~ Buckingham potential is finite even at very small ~~distance~~, it runs the risk of an unphysical "Buckingham catastrophe" at short range when used in simulations of charged systems; this occurs when the electrostatic attraction artifactually overcomes the repulsive barrier. The Lennard-Jones potential is also quicker to compute, and is more frequently used in [[molecular dynamics]] and other simulations.		The Buckingham potential describes the repulsive exchange repulsion that originates from the Pauli exclusion principle by a more realistic exponential function of distance, in contrast to the inverse twelfth power used by the Lennard-Jones potential. However, since the Buckingham potential is finite even at very small distances, it runs the risk of an unphysical "Buckingham catastrophe" at short range when used in simulations of charged systems; this occurs when the electrostatic attraction artifactually overcomes the repulsive barrier. The Lennard-Jones potential is also quicker to compute, and is more frequently used in [[molecular dynamics]] and other simulations.

	==References==		==References==
	#[http://dx.doi.org/10.1098/rspa.1938.0173 R. A. Buckingham "The Classical Equation of State of Gaseous Helium, Neon and Argon", Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences '''168''' pp. 264-283 (1938)]		#[http://dx.doi.org/10.1098/rspa.1938.0173 R. A. Buckingham "The Classical Equation of State of Gaseous Helium, Neon and Argon", Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences '''168''' pp. 264-283 (1938)]
	[[category: models]]		[[category: models]]