Simulation of charged colloids in solution

Per Linse

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review

70 Citations (SciVal)

Abstract

Physicochemical properties of solutions of charged colloids are often dominated by the electrostatic interactions present in such systems. A full determination of these properties constitutes a highly nontrivial many-body problem involving long-range interactions. In electrostatically strongly coupled systems, it is essential to explicitly include both the charged colloids and the small ions in the model. The present review describes recent advances in performing Metropolis Monte Carlo simulations of such systems modeled within the primitive model of electrolytes. Four representative colloidal systems are systematically used in combination with three different boundary conditions. First, the spherical cell model is considered, and it is used primarily to examine the distribution of the counterions near a colloid. Second, the cylindrical cell model containing two colloids is presented, and it is employed to calculate the mean force and/or the potential of mean force acting on one of the colloids. Several methods are utilized and their merits are compared. Finally, full structural and thermodynamic properties are presented by using a cubic simulation box with periodic boundary conditions applied. An account of the system size convergence, the convergence of the Ewald summation, including an estimate of truncation errors and practical guidelines, and the ability to increase the simulation efficiency by using cluster trial displacements is provided.
Original languageEnglish
Title of host publicationAdvanced Computer Simulation Approaches for Soft Matter Sciences II (Advances in Polymer Science)
EditorsC. Holm, K. Kremer
PublisherSpringer
Pages111-162
Volume185
ISBN (Print)978-3-540-26091-2
DOIs
Publication statusPublished - 2005

Publication series

Name
Volume185
ISSN (Print)1436-5030
ISSN (Electronic)0065-3195

Subject classification (UKÄ)

  • Physical Chemistry

Keywords

  • Ewald summation
  • cluster trial move
  • charged colloids
  • mean force
  • Monte Carlo simulation

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