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

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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.

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  • Theoretical Chemistry
Original languageEnglish
Pages (from-to)11585-11592
JournalThe Journal of Physical Chemistry Part B
Volume106
Issue number44
Publication statusPublished - 2002
Publication categoryResearch
Peer-reviewedYes

Bibliographic note

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)