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Toward an understanding of the Hofmeister effect: A computer game with dipoles and an ion

Karlström, Gunnar LU and Hagberg, Daniel LU (2002) In The Journal of Physical Chemistry Part B 106(44). p.11585-11592
Abstract
The solvation of ions in dipolar lattice droplets has been studied using Monte Carlo simulations. It is found that for small dipoles the solvation behavior is similar to that expected from a dielectric model. For larger dipoles, large deviations from dielectric behavior are observed. For the larger dipoles, it is found that only the first layers solvate the ion and that the more-distant dipoles tend to reduce the solvation energy. The obtained results support the idea that there exist two regions in systems with large dipoles. In the region closest to the ion, the ordering of the dipoles is determined by the ion, and further away from the ion, a dipolar regime exists. Between these two regions, there is an interface region that is likely... (More)
The solvation of ions in dipolar lattice droplets has been studied using Monte Carlo simulations. It is found that for small dipoles the solvation behavior is similar to that expected from a dielectric model. For larger dipoles, large deviations from dielectric behavior are observed. For the larger dipoles, it is found that only the first layers solvate the ion and that the more-distant dipoles tend to reduce the solvation energy. The obtained results support the idea that there exist two regions in systems with large dipoles. In the region closest to the ion, the ordering of the dipoles is determined by the ion, and further away from the ion, a dipolar regime exists. Between these two regions, there is an interface region that is likely to be important to our. understanding of the Hofmeister effect. (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
106
issue
44
pages
11585 - 11592
publisher
The American Chemical Society
external identifiers
  • wos:000179011500026
  • scopus:0037038532
ISSN
1520-5207
DOI
10.1021/jp021252k
language
English
LU publication?
yes
id
8384ab1b-bf8b-4fe8-b391-db04b0afdaba (old id 324190)
date added to LUP
2007-11-07 13:16:01
date last changed
2017-07-30 04:44:09
@article{8384ab1b-bf8b-4fe8-b391-db04b0afdaba,
  abstract     = {The solvation of ions in dipolar lattice droplets has been studied using Monte Carlo simulations. It is found that for small dipoles the solvation behavior is similar to that expected from a dielectric model. For larger dipoles, large deviations from dielectric behavior are observed. For the larger dipoles, it is found that only the first layers solvate the ion and that the more-distant dipoles tend to reduce the solvation energy. The obtained results support the idea that there exist two regions in systems with large dipoles. In the region closest to the ion, the ordering of the dipoles is determined by the ion, and further away from the ion, a dipolar regime exists. Between these two regions, there is an interface region that is likely to be important to our. understanding of the Hofmeister effect.},
  author       = {Karlström, Gunnar and Hagberg, Daniel},
  issn         = {1520-5207},
  language     = {eng},
  number       = {44},
  pages        = {11585--11592},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Toward an understanding of the Hofmeister effect: A computer game with dipoles and an ion},
  url          = {http://dx.doi.org/10.1021/jp021252k},
  volume       = {106},
  year         = {2002},
}