Reaction field: Difference between revisions
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The '''reaction field''' method, sometimes known as the Onsager reaction field, was introduced by Barker and Watts ( | The '''reaction field''' method, sometimes known as the Onsager reaction field <ref>[http://dx.doi.org/10.1021/ja01299a050 Lars Onsager "Electric Moments of Molecules in Liquids", Journal of the American Chemical Society '''58''' pp. 1486-1493 (1936)]</ref>, was introduced by Barker and Watts <ref>[http://dx.doi.org/10.1080/00268977300102101 J. A. Barker and R. O. Watts "Monte Carlo studies of the dielectric properties of water-like models", Molecular Physics '''26''' pp. 789-792 (1973)]</ref><ref>[http://dx.doi.org/10.1080/00268977400102381 R. O. Watts "Monte Carlo studies of liquid water", Molecular Physics '''28''' pp. 1069-1083 (1974)]</ref>. | ||
==Damped reaction field method== | |||
<ref>[http://dx.doi.org/10.1063/1.4898147 Victor H. Elvira and Luis G. MacDowell "Damped reaction field method and the accelerated convergence of the real space Ewald summation", Journal of Chemical Physics '''141''' 164108 (2014)]</ref>. | |||
==Vapour-liquid equilibria== | ==Vapour-liquid equilibria== | ||
<ref>[http://dx.doi.org/10.1016/0009-2614(94)01298-9 Benito Garzón, Santiago Lago and Carlos Vega "Reaction field simulations of the vapor-liquid equilibria of dipolar fluids: Does the reaction field dielectric constant affect the coexistence properties?", Chemical Physics Letters '''231''' pp. 366-372 (1994)]</ref> | |||
==Anisotropic models== | ==Anisotropic models== | ||
[[Monte Carlo]] simulations have been performed for dipolar anisotropic models ([[hard spherocylinders]] | [[Monte Carlo]] simulations have been performed for dipolar anisotropic models ([[hard spherocylinders]] <ref>[http://dx.doi.org/10.1080/002689797170004 Alejandro Gil-Villegas, Simon C. McGrother and George Jackson "Reaction-field and Ewald summation methods in Monte Carlo simulations of dipolar liquid crystals", Molecular Physics '''92''' pp. 723-734 (1997)]</ref> and the [[Gay-Berne model]] <ref>[http://dx.doi.org/10.1080/002689798167944 Mohammed Houssa, Abdelkrim Oualid and Luis F. Rull "Reaction field and Ewald summation study of mesophase formation in dipolar Gay-Berne model", Molecular Physics '''94''' pp. 439-446 (1998)]</ref>), both indicating that the results for the reaction field and the [[Ewald sum]] are equivalent. However, the reaction field presents a considerable reduction in the computer time required. | ||
==Related pages== | ==Related pages== | ||
*[[Ewald sum]] | *[[Ewald sum]] | ||
==References== | ==References== | ||
<references/> | |||
;Related reading | |||
*[http://dx.doi.org/10.1080/00268978000100361 Martin Neumann and Othmar Steinhauser "The influence of boundary conditions used in machine simulations on the structure of polar systems", Molecular Physics '''39''' pp. 437-454 (1980)] | |||
*[http://dx.doi.org/10.1080/00268978400101081 Martin Neumann, Othmar Steinhauser and G. Stuart Pawley "Consistent calculation of the static and frequency-dependent dielectric constant in computer simulations", Molecular Physics '''52''' pp. 97-113 (1984)] | |||
*[http://dx.doi.org/10.1063/1.448553 Martin Neumann "The dielectric constant of water. Computer simulations with the MCY potential", Journal of Chemical Physics '''82''' pp. 5663-5672 (1985)] | |||
*[http://dx.doi.org/10.1063/1.3081138 Andrij Baumketner "Removing systematic errors in interionic potentials of mean force computed in molecular simulations using reaction-field-based electrostatics", Journal of Chemical Physics '''130''' 104106 (2009)] | |||
[[category:Electrostatics]] | [[category:Electrostatics]] | ||
[[category: Computer simulation techniques]] | [[category: Computer simulation techniques]] | ||
Latest revision as of 14:16, 4 November 2014
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The reaction field method, sometimes known as the Onsager reaction field [1], was introduced by Barker and Watts [2][3].
Damped reaction field method[edit]
[4].
Vapour-liquid equilibria[edit]
Anisotropic models[edit]
Monte Carlo simulations have been performed for dipolar anisotropic models (hard spherocylinders [6] and the Gay-Berne model [7]), both indicating that the results for the reaction field and the Ewald sum are equivalent. However, the reaction field presents a considerable reduction in the computer time required.
Related pages[edit]
References[edit]
- ↑ Lars Onsager "Electric Moments of Molecules in Liquids", Journal of the American Chemical Society 58 pp. 1486-1493 (1936)
- ↑ J. A. Barker and R. O. Watts "Monte Carlo studies of the dielectric properties of water-like models", Molecular Physics 26 pp. 789-792 (1973)
- ↑ R. O. Watts "Monte Carlo studies of liquid water", Molecular Physics 28 pp. 1069-1083 (1974)
- ↑ Victor H. Elvira and Luis G. MacDowell "Damped reaction field method and the accelerated convergence of the real space Ewald summation", Journal of Chemical Physics 141 164108 (2014)
- ↑ Benito Garzón, Santiago Lago and Carlos Vega "Reaction field simulations of the vapor-liquid equilibria of dipolar fluids: Does the reaction field dielectric constant affect the coexistence properties?", Chemical Physics Letters 231 pp. 366-372 (1994)
- ↑ Alejandro Gil-Villegas, Simon C. McGrother and George Jackson "Reaction-field and Ewald summation methods in Monte Carlo simulations of dipolar liquid crystals", Molecular Physics 92 pp. 723-734 (1997)
- ↑ Mohammed Houssa, Abdelkrim Oualid and Luis F. Rull "Reaction field and Ewald summation study of mesophase formation in dipolar Gay-Berne model", Molecular Physics 94 pp. 439-446 (1998)
- Related reading
- Martin Neumann and Othmar Steinhauser "The influence of boundary conditions used in machine simulations on the structure of polar systems", Molecular Physics 39 pp. 437-454 (1980)
- Martin Neumann, Othmar Steinhauser and G. Stuart Pawley "Consistent calculation of the static and frequency-dependent dielectric constant in computer simulations", Molecular Physics 52 pp. 97-113 (1984)
- Martin Neumann "The dielectric constant of water. Computer simulations with the MCY potential", Journal of Chemical Physics 82 pp. 5663-5672 (1985)
- Andrij Baumketner "Removing systematic errors in interionic potentials of mean force computed in molecular simulations using reaction-field-based electrostatics", Journal of Chemical Physics 130 104106 (2009)