Pilailuk KabbaleePattrawan SripaAnan TongraarTeerakiat KerdcharoenSuranaree University of TechnologyMahidol University2018-11-232018-11-232015-01-01Chemical Physics Letters. Vol.633, No.1 (2015), 152-157000926142-s2.0-84934937253https://repository.li.mahidol.ac.th/handle/20.500.14594/35777© 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.Mahidol UniversityChemistryArticleSCOPUS10.1016/j.cplett.2015.05.037