Publikasi terbaru dari staf Departemen Kimia FMIPA UGM :
Chemical Physics Letters, April 2016, doi:10.1016/j.cplett.2016.04.010
Revisiting Structure And Dynamics of Ag+ in 18.6 % Aqueous Ammonia : An Ab Initio Quantum Mechanical Charge Field Simulation
Niko Prasetyo dan Ria Armunanto
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.
Abstract
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.
