Buckingham potential: Difference between revisions
Jump to navigation
Jump to search
m (Added a reference w.r.t. time to compute.) |
Carl McBride (talk | contribs) m (→References: Added a recent publication) |
||
| (6 intermediate revisions by 3 users not shown) | |||
| Line 6: | Line 6: | ||
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/> | ||
;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)] | |||
*[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]] | ||
Latest revision as of 11:48, 20 April 2018
The Buckingham potential is given by [1]
where is the intermolecular pair potential, , and , and 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 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 [2] and so is more frequently used in computer simulations.
See also[edit]
References[edit]
- ↑ 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)
- ↑ 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)
- Related reading
- Teik-Cheng Lim "Alignment of Buckingham Parameters to Generalized Lennard-Jones Potential Functions", Zeitschrift für Naturforschung A 64a pp. 200-204 (2009)
- 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)