Toward an understanding of the Hofmeister effect: A computer game with dipoles and an ion
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/324190
- author
- Karlström, Gunnar LU and Hagberg, Daniel LU
- organization
- publishing date
- 2002
- 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 (ACS)
- external identifiers
-
- wos:000179011500026
- scopus:0037038532
- ISSN
- 1520-5207
- DOI
- 10.1021/jp021252k
- 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
- 8384ab1b-bf8b-4fe8-b391-db04b0afdaba (old id 324190)
- date added to LUP
- 2016-04-01 17:01:30
- date last changed
- 2023-01-05 04:37:15
@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 (ACS)}},
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}},
doi = {{10.1021/jp021252k}},
volume = {{106}},
year = {{2002}},
}