Solvation structure and dynamics of K⁺in aqueous ammonia solution: Insights from an ONIOM-XS MD simulation

Abstract

© 2015 Elsevier B.V. All rights reserved. An ONIOM-XS MD simulation has been performed to investigate the solvation structure and dynamics of K+in aqueous ammonia solution. Detailed analyses on the ONIOM-XS MD trajectories clearly revealthat the K+solvation is rather flexible, forming numerous possible K+-ligand species, ranging from 4-to 10-fold coordinated complexes. The average coordination number of K+in such a solvent mixtureis predicted to be 7.0, consisting of 4.8 water and 2.2 ammonia molecules. The results obtained by the ONIOM-XS MD simulation have provided more insights into the characteristics of this solvated ion, i.e., when compared to the previous QM/MM MD study.