Phys Chem Chem Phys 2021 Apr 26. Epub 2021 Apr 26.
Department of Chemistry, University of Washington, Seattle, WA 98195, USA. and Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, WA 99352, USA.
We report a Many Body Energy (MBE) analysis of aqueous ionic clusters containing anions and cations at the two opposite ends of the Hofmeister series, viz. the kosmotropes Ca2+ and SO42- and the chaotropes NH4+ and ClO4-, with 9 water molecules to quantify how these ions alter the interaction between the water molecules in their immediate surroundings. We specifically aim at quantifying how various ions (depending on their position in the Hofmeister series) affect the interaction between the surrounding water molecules and probe whether there is a qualitatively different behavior between kosmotropic vs. Read More