Molecular Insights into the Influence of Ions on the Water Structure. I. Alkali Metal Ions in Solution

• DOI: 10.1021/acs.jpcb.3c08150
• Publication Date: 2024-02-19T17:57:21Z
• Authors: Roya Savoj; Henry Agnew; Ruihan Zhou; Francesco Paesani
• Keywords: Radial distribution function; Solvation shell

In this study, we explore the impact of alkali metal ions (Li+, Na+, K+, Rb+, and Cs+) on hydration structure water using molecular dynamics simulations carried out with MB-nrg potential energy functions (PEFs). Our analyses include radial distribution functions, coordination numbers, dipole moments, infrared spectra molecules, calculated as a function solvation shells. The results collectively indicate highly local influence all hydrogen-bond network established by surrounding smallest most densely charged Li+ ion exerting pronounced effect. Remarkably, PEFs demonstrate excellent agreement available experimental data for position size first shells, underscoring their predictive models realistic ionic aqueous solutions across various thermodynamic conditions environments.