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

Issued Date

2015-01-01

Resource Type

Article

ISSN

00092614

DOI

10.1016/j.cplett.2015.05.037

Other identifier(s)

2-s2.0-84934937253

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Chemical Physics Letters. Vol.633, No.1 (2015), 152-157

Suggested Citation

Pilailuk Kabbalee, Pattrawan Sripa, Anan Tongraar, Teerakiat Kerdcharoen Solvation structure and dynamics of K<sup>+</sup>in aqueous ammonia solution: Insights from an ONIOM-XS MD simulation. Chemical Physics Letters. Vol.633, No.1 (2015), 152-157. doi:10.1016/j.cplett.2015.05.037 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/35777

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Title

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

Author(s)

Pilailuk Kabbalee
 Pattrawan Sripa
 Anan Tongraar
 Teerakiat Kerdcharoen

Other Contributor(s)

Suranaree University of Technology
 Mahidol University

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.

Keyword(s)

Chemistry

Availability

URI

https://repository.li.mahidol.ac.th/handle/20.500.14594/35777

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Scopus 2011-2015