LAUSR

Abstract In this work, the structural and dynamical properties of Zn2+ in pure liquid ammonia have been investigated via a quantum mechanical charge field molecular dynamics (QMCF MD) simulation approach. The average equilibrium Zn N distance in the first solvation shell resulting from the radial distribution analysis is 2.15 A. Even though the complex displays a high rate of ligand exchange compared to Zn2+ in aqueous solution, the result imply that NH3 is the preferred ligand compared to H2O. This result of this simulation studies provide a fundamental understanding of the characteristic of this metal ion in pure liquid ammonia, which is inter alia essential in the development of applications for CO2 capture based on Zn2+-containing NH3 solutions.