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Updated: Jul 10, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
[Advanced models based on the integral equation theory of molecular liquids for calculating the hydration of ions]
Abstract:
An advanced model based on the integral equation theory of molecular liquids has been developed. The model is a modification of the RISM/HNC method in which the solvent electrostatic potential is approximated by a linear dependence on the solute charge, while the solvent response of the solute is calculated by introducing the empirical repulsive bridge function accounting steric constrains. The hydration energies for a series of atomic and molecular ions have been calculated. The results of the calculations deviate only by a few percent from the experimental data.
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