Stochastic Model of Solvent Exchange in the First Coordination Shell of Aqua Ions.

ABSTRACT: Ion microsolvation is a basic, yet fundamental, process of ionic solutions underlying many relevant phenomena in either biological or nanotechnological applications, such as solvent reorganization energy, ion transport, catalytic activity, and so on. As a consequence, it is a topic of extensive investigations by various experimental techniques, ranging from X-ray diffraction to NMR relaxation and from calorimetry to vibrational spectroscopy, and theoretical approaches, especially those based on molecular dynamics (MD) simulations. The conventional microscopic view of ion solvation is usually provided by a "static" cluster model representing the first ion-solvent coordination shell. Despite the merits of such a simple model, however, ion coordination in solution should be better regarded as

SUBMITTER: Sagresti L 

PROVIDER: S-EPMC9097284 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature