Thermodynamic and kinetic of ion -water cluster

Abstract

The molecular-level solvation behaviour, the thermodynamics of hydration, and the reactivity of water as a chemical. The process of ion and water molecule interaction is a crucial factor in the understanding of pathways and mechanisms in various fields such as electrochemistry, atmospheric chemistry, and biophysics. The current work looks into the thermodynamics and kinetics of ion-water clusters, with ions like Na⁺, K⁺, Cl⁻, and divalent cations (Mg²⁺, Ca²⁺) under scrutiny along with their formation, stability, hydration free energy, and transition dynamics. To achieve this, the method employed is a combination of classical molecular dynamics (MD) simulations with ab initio quantum chemical guided calculations which together unravel the intricate portraits of energy landscapes and the respective kinetic barriers for the generation and annihilation of clusters. It is possible to differentiate a temperature dependency to hydration enthalpy, entropy, and the kinetic rate constants of water exchange processes from the results. The research provides insights into the molecular-scale ion hydration dynamics, which have consequences for the field of aqueous-phase reactions and transport phenomena.

Keywords: Classical nucleation theory, electric field, free-energy barrier, critical radius, electrochemical nucleation, field-assisted crystallization.