Tampere University of Technology

TUTCRIS Research Portal

Accurate description of calcium solvation in concentrated aqueous solutions

Research output: Contribution to journalArticleScientificpeer-review

Details

Original languageEnglish
Pages (from-to)7902-7909
Number of pages8
JournalJournal of Physical Chemistry Part B
Volume118
Issue number28
DOIs
Publication statusPublished - 17 Jul 2014
Publication typeA1 Journal article-refereed

Abstract

Calcium is one of the biologically most important ions; however, its accurate description by classical molecular dynamics simulations is complicated by strong electrostatic and polarization interactions with surroundings due to its divalent nature. Here, we explore the recently suggested approach for effectively accounting for polarization effects via ionic charge rescaling and develop a new and accurate parametrization of the calcium dication. Comparison to neutron scattering and viscosity measurements demonstrates that our model allows for an accurate description of concentrated aqueous calcium chloride solutions. The present model should find broad use in efficient and accurate modeling of calcium in aqueous environments, such as those encountered in biological and technological applications.