Modeling Europium (II/III) ion solvation in the LiCl-KCl eutectic mixture with polarizable force fields

Mimi Liu, Thomas L. Beck, Yu Shi

Research output: Contribution to journalArticlepeer-review

Abstract

The solvation processes of Europium (II/III) ions within the molten salt eutectic mixture, 3LiCl-2KCl, are investigated over temperatures ranging from 673 K to 1173 K. New polarizable ion force fields are proposed to model Europium ions in a molten salt eutectic mixture with a goal of accurately capturing the underlying physics in the solutions. In contrast to rigid-ion models, the polarizable Drude model with an adjusted WBK (Wang-Buckingham) force field significantly improves predictions for diffusion coefficients, the average diffusion activation energy, and changes in excess ion chemical potential and partial molar entropy, producing good agreement with experimental measurements.

Original languageEnglish
Article number126549
JournalJournal of Molecular Liquids
Volume417
DOIs
StatePublished - Jan 1 2025

Funding

We thank Miles Dewitt for helpful discussions. We acknowledge NSF grants CHE-1565632 and CHE-1955161 at the University of Cincinnati for financial support of this research. The computations were performed at the Ohio Supercomputer Center and the Advanced Research Computing Center in University of Cincinnati. Mimi Liu and Yu Shi acknowledge the support of the College of Arts and Sciences at the University of Cincinnati. Research at Oak Ridge National Laboratory is supported under contract DE-AC05-00OR22725 from the U.S. Department of Energy to UT-Battelle, LLC. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE ASCR Office of Science User Facility supported under Contract DE-AC05-00OR22725.

Keywords

  • Europium II/III
  • Eutectic LiCl-KCl
  • Excess chemical potential change of solvation
  • Polarizable force fields

Fingerprint

Dive into the research topics of 'Modeling Europium (II/III) ion solvation in the LiCl-KCl eutectic mixture with polarizable force fields'. Together they form a unique fingerprint.

Cite this