2023
DOI: 10.1002/qua.27324
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A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs+ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

Yuniawan Hidayat,
Niko Prasetyo,
Harno Dwi Pranowo

Abstract: The dynamics and structure of Cs+ solvation in an aqueous ammonia solution have been investigated using the Quantum Mechanical Charge Field Molecular Dynamics (QMCF‐MD) simulation method. The system contained 18.6% ammonia in aqueous solution at 298.15 K. The QM region was set to a radius of 7.0 Å to include the first and second solvation shells. The Hartree‐Fock (HF) level was applied to calculate the ion‐ligand and ligand–ligand interactions in the QM region using the LANL2DZ‐ECP basis set for the ion and DZ… Show more

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