Revisiting structure and dynamics of Ag+ in 18.6% aqueous ammonia: An ab initio quantum mechanical charge field simulation

Highlights: • Very first application of QMCF-MD to investigate Ag⁺ ion in aqueous ammonia. • First solvation shell is labile compared to result from previous QM/MM-MD study. • [Ag(NH₃)₂(H₂O)₃]⁺ dominate during simulation time. Structures and dynamics of Ag⁺ in 18.6% aqueous ammonia have been studied using Quantum Mechanical Charge Field Molecular Dynamics (QMCF-MD) simulation at the Hartree–Fock (HF) level theory employing LANL2DZ ECP basis set for Ag⁺ and Dunning DZP for solvent molecules. Structural properties are in excellent agreement with previous QM/MM and experiments studies. [Ag(NH₃)₂(H₂O)₃]⁺ was found as dominant species during simulation time. For 20 ps of simulation time, a labile first solvation shell was observed with both fast ammonia and water ligands exchanges. QMCF-MD framework describes first solvation shell more labile than conventional QM/MM MD simulation.