Reaction field

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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

  1. 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)

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.

  1. 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)
  2. 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

  1. Lars Onsager "Electric Moments of Molecules in Liquids", Journal of the American Chemical Society 58 pp. 1486-1493 (1936)
  2. 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)
  3. R. O. Watts "Monte Carlo studies of liquid water", Molecular Physics 28 pp. 1069-1083 (1974)
  4. 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)
  5. 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)
  6. Martin Neumann "The dielectric constant of water. Computer simulations with the MCY potential", Journal of Chemical Physics 82 pp. 5663-5672 (1985)
  7. 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)