Fast Calculation of Electrostatic Solvation Free Energy in Simple Ionic Fluids Using an Energy-Scaled Debye-Huckel Theory

Continuum theories are useful to compute the solvation free energy in ionic fluids. Herein, the electrostatic solvation free energy (ESFE) in simple ionic fluids is studied with an energy-scaled Debye-Huckel (ESDH) theory. Given the ESFEs of simple spherical ions as input, the ESDH theory is applicable to molecules with various complex geometries and charge distributions. Specifically, the ESDH theory is applied to molecules in a molten salt system, where the predicted ESFEs are in good agreement with molecular dynamics simulation results. Our study sheds light on accurately predicting the ESFE in ionic fluids with phenomenological continuum theories.

Automated summary

Continuum theories, such as the energy-scaled Debye-Huckel (ESDH) theory, are useful in computing the electrostatic solvation free energy (ESFE) in ionic fluids. This study demonstrates the applicability of ESDH theory to molecules of complex geometries and charge distributions, with accurate predictions of ESFE in a molten salt system compared to molecular dynamics simulation results. The research sheds light on accurately predicting ESFE in ionic fluids using phenomenological continuum theories.