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Simulation of charged colloids in solution

Linse, Per LU (2005) In Advanced Computer Simulation Approaches for Soft Matter Sciences II (Advances in Polymer Science) 185. p.111-162
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... (More)
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. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Chapter in Book/Report/Conference proceeding
publication status
published
subject
keywords
Ewald summation, cluster trial move, charged colloids, mean force, Monte Carlo simulation
in
Advanced Computer Simulation Approaches for Soft Matter Sciences II (Advances in Polymer Science)
editor
Holm, C.; Kremer, K.; and
volume
185
pages
111 - 162
publisher
Springer
external identifiers
  • wos:000235934100003
  • scopus:33645964377
ISSN
1436-5030
0065-3195
ISBN
978-3-540-26091-2
DOI
10.1007/b136795
language
English
LU publication?
yes
id
e110bdc1-2d86-4402-b716-c93ded46d9ec (old id 208551)
date added to LUP
2007-09-28 15:53:11
date last changed
2017-09-03 03:46:26
@inbook{e110bdc1-2d86-4402-b716-c93ded46d9ec,
  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.},
  author       = {Linse, Per},
  editor       = {Holm, C. and Kremer, K.},
  isbn         = {978-3-540-26091-2},
  issn         = {1436-5030},
  keyword      = {Ewald summation,cluster trial move,charged colloids,mean force,Monte Carlo simulation},
  language     = {eng},
  pages        = {111--162},
  publisher    = {Springer},
  series       = {Advanced Computer Simulation Approaches for Soft Matter Sciences II (Advances in Polymer Science)},
  title        = {Simulation of charged colloids in solution},
  url          = {http://dx.doi.org/10.1007/b136795},
  volume       = {185},
  year         = {2005},
}