Theoretical insight on the solvation properties of Zn2+ in pure liquid ammonia: A quantum mechanical molecular charges field molecular dynamics (QMCF-MD) study

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 Å. 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.