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 reveal that 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 mixture is 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. (C) 2015 Elsevier B.V. All rights reserved.