Reaction field: Difference between revisions
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#[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/10.1080/00268978400101081 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/10.1063/1.448553 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]] | ||
Revision as of 17:07, 13 March 2009
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The reaction field method, sometimes known as the Onsager reaction field, was introduced by Barker and Watts (Ref. 2).
Vapour-liquid equilibria
Anisotropic models
Monte Carlo simulations have been performed for dipolar anisotropic models (hard spherocylinders (Ref. 1) and the Gay-Berne model (Ref. 2)), 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.
- 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 pages
References
- 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)
- 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)