TUTCRIS - Tampereen teknillinen yliopisto

TUTCRIS

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

Tutkimustuotosvertaisarvioitu

Yksityiskohdat

AlkuperäiskieliEnglanti
Sivut1563-1567
Sivumäärä5
JulkaisuJournal of Physical Chemistry Letters
Vuosikerta6
Numero9
DOI - pysyväislinkit
TilaJulkaistu - 7 toukokuuta 2015
OKM-julkaisutyyppiA2 Katsausartikkeli

Tiivistelmä

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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