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| - A Born−Oppenheimer Ab Initio Quantum Mechanical/Molecular Mechanical MolecularDynamics Simulation on Preferential Solvation of Na+ in Aqueous Ammonia Solution
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| - We have investigated the structural properties of Na+ in 18.45% aqueous ammonia solution by performinga combined ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation.The first solvation shell of Na+, treated by Born−Oppenheimer ab initio quantum mechanics using theLANL2DZ basis set, contains 3.7 water and 1.8 ammonia molecules, in contrast to the corresponding valuesof 4.9 and 2.2 obtained by classical pair potential simulation. The results show the effects of many-bodyinteractions on the geometrical arrangement as well as on the coordination number of the solvated Na+. Therelative preference for ammonia molecules is discussed in terms of the chemical concept of “hard” and “soft”ions and ligands.
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