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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)
Please use this url to cite or link to this publication:
author
; and
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 (ACS)
external identifiers
  • pmid:24896879
  • wos:000338693000020
  • scopus:84903783442
  • pmid:24896879
ISSN
1520-5207
DOI
10.1021/jp502015g
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
db9a5c69-726c-42ab-8d1e-f0bfb4072912 (old id 4529268)
date added to LUP
2016-04-01 11:05:01
date last changed
2021-10-06 01:07:04
@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 (ACS)},
  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},
  doi          = {10.1021/jp502015g},
  volume       = {118},
  year         = {2014},
}