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Interaction and Aggregation of Charged Platelets in Electrolyte Solutions: A Coarse-Graining Approach.

Thuresson, Axel LU ; Ullner, Magnus LU and Turesson, Martin LU (2014) In The Journal of Physical Chemistry Part B 118(26). p.7405-7413
Abstract
A coarse-graining approach has been developed to replace the effect of explicit ions with an effective pair potential between charged sites in anisotropic colloidal particles by optimizing a potential of mean force against the results of simulations of two such colloidal particles with all ions in a cell model. More specifically, effective pair potentials were obtained for charged platelets in electrolyte solutions by simulating two rotating parallel platelets with ions at the primitive model level, enclosed in a cylindrical cell. One-component bulk simulations of many platelets interacting via the effective pair potentials are in excellent agreement with the corresponding bulk simulations with all mobile charges present. The bulk... (More)
A coarse-graining approach has been developed to replace the effect of explicit ions with an effective pair potential between charged sites in anisotropic colloidal particles by optimizing a potential of mean force against the results of simulations of two such colloidal particles with all ions in a cell model. More specifically, effective pair potentials were obtained for charged platelets in electrolyte solutions by simulating two rotating parallel platelets with ions at the primitive model level, enclosed in a cylindrical cell. One-component bulk simulations of many platelets interacting via the effective pair potentials are in excellent agreement with the corresponding bulk simulations with all mobile charges present. The bulk simulations were mainly used to study the effects of platelet size, flexibility, and surface charge density on platelet aggregation in an aqueous 2:1 electrolyte, but systems in a 1:1 electrolyte were also investigated. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
118
issue
26
pages
7405 - 7413
publisher
The American Chemical Society
external identifiers
  • pmid:24896879
  • wos:000338693000020
  • scopus:84903783442
ISSN
1520-5207
DOI
10.1021/jp502015g
language
English
LU publication?
yes
id
db9a5c69-726c-42ab-8d1e-f0bfb4072912 (old id 4529268)
date added to LUP
2014-08-08 16:12:50
date last changed
2017-08-20 03:24:22
@article{db9a5c69-726c-42ab-8d1e-f0bfb4072912,
  abstract     = {A coarse-graining approach has been developed to replace the effect of explicit ions with an effective pair potential between charged sites in anisotropic colloidal particles by optimizing a potential of mean force against the results of simulations of two such colloidal particles with all ions in a cell model. More specifically, effective pair potentials were obtained for charged platelets in electrolyte solutions by simulating two rotating parallel platelets with ions at the primitive model level, enclosed in a cylindrical cell. One-component bulk simulations of many platelets interacting via the effective pair potentials are in excellent agreement with the corresponding bulk simulations with all mobile charges present. The bulk simulations were mainly used to study the effects of platelet size, flexibility, and surface charge density on platelet aggregation in an aqueous 2:1 electrolyte, but systems in a 1:1 electrolyte were also investigated.},
  author       = {Thuresson, Axel and Ullner, Magnus and Turesson, Martin},
  issn         = {1520-5207},
  language     = {eng},
  number       = {26},
  pages        = {7405--7413},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Interaction and Aggregation of Charged Platelets in Electrolyte Solutions: A Coarse-Graining Approach.},
  url          = {http://dx.doi.org/10.1021/jp502015g},
  volume       = {118},
  year         = {2014},
}