Dullinger, Philipp and Horinek, Dominik (2023) Solvation of Nanoions in Aqueous Solutions. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145 (45). pp. 24922-24930. ISSN 0002-7863, 1520-5126
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In recent years it has been increasingly recognized that different classes of large ions with multiple valency have effects conceptually similar to weakly solvated ions in the Hofmeister series, also labeled by the term chaotropic. The term "superchaotropic effect" has been coined because these effects are much more strongly pronounced for nanometer-sized ions, whose adsorption properties often resemble typical surfactants. Despite this growing interest in these nanometer-sized ions, a simple conceptual extension of the Hofmeister series toward nanoions has not been achieved because an extrapolation of the one-dimensional surface charge density scale does not lead to the superchaotropic regime. In this work, we discuss a generic model that is broadly applicable to ions of nearly spherical shape and thus includes polyoxometalates and boron clusters. We present a qualitative classification scheme in which the ion size appears as a second dimension. Ions of different sizes but the same charge density differ in their bulk solvation free energy. As the ions grow bigger at constant surface charge density, they become more stable in solution, but the adsorption behavior is still governed by the surface charge density. A detailed molecular dynamics simulation study of large ions that is based on a shifted Lennard-Jones potential is presented that supports the presented classification scheme.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | WATER; INTERFACES; CLUSTERS; IONS; large ions; chaotropic; aggregation; molecular dynamics; Hofmeister series; charge density; self-assembly |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Dominik Horinek |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 09 Mar 2024 12:35 |
| Last Modified: | 09 Mar 2024 12:35 |
| URI: | https://pred.uni-regensburg.de/id/eprint/59340 |
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