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Exploring ion-ion interactions in aqueous solutions by a combination of molecular dynamics and neutron scattering

Research output: Contribution to journalReview ArticleScientificpeer-review

Details

Original languageEnglish
Pages (from-to)1563-1567
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume6
Issue number9
DOIs
Publication statusPublished - 7 May 2015
Publication typeA2 Review article in a scientific journal

Abstract

Recent advances in computational and experimental techniques have allowed for accurate description of ion pairing in aqueous solutions. Free energy methods based on ab initio molecular dynamics, as well as on force fields accounting effectively for electronic polarization, can provide quantitative information about the structures and occurrences of individual types of ion pairs. When properly benchmarked against electronic structure calculations for model systems and against structural experiments, in particular neutron scattering, such force field simulations represent a powerful tool for elucidating interactions of salt ions in complex biological aqueous environments.

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