Publication:
Characteristics of K<sup>+</sup> and Rb<sup>+</sup> as “structure-breaking” ions in dilute aqueous solution: Insights from ONIOM-XS MD simulations

Issued Date

2016-11-10

Resource Type

Article

ISSN

03010104

DOI

10.1016/j.chemphys.2016.09.028

Other identifier(s)

2-s2.0-84988888035

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Chemical Physics. Vol.479, (2016), 72-80

Suggested Citation

Pattrawan Sripa, Anan Tongraar, Teerakiat Kerdcharoen Characteristics of K<sup>+</sup> and Rb<sup>+</sup> as “structure-breaking” ions in dilute aqueous solution: Insights from ONIOM-XS MD simulations. Chemical Physics. Vol.479, (2016), 72-80. doi:10.1016/j.chemphys.2016.09.028 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/43384

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Title

Characteristics of K<sup>+</sup> and Rb<sup>+</sup> as “structure-breaking” ions in dilute aqueous solution: Insights from ONIOM-XS MD simulations

Author(s)

Pattrawan Sripa
 Anan Tongraar
 Teerakiat Kerdcharoen

Other Contributor(s)

Suranaree University of Technology
 Mahidol University

Abstract

© 2016 Elsevier B.V. The structural and dynamical properties of the K+ and Rb+ hydrates have been investigated by means of the ONIOM-XS MD approach. For both the K+ and Rb+ hydrates, the ONIOM-XS MD results clearly reveal a high degree of flexibility within the first shell, with the average coordination numbers of 6.4 and 6.6, respectively. In this respect, it is observed that water molecules in the vicinity of K+ and Rb+ are rather labile, i.e., they are arranged with respect to the influence of the ion as well as to the hydrogen bond (HB) interactions among the first-shell waters and between the first-shell waters and the bulk. These observed phenomena clearly confirm the very loose first hydration shell of both the K+ and Rb+ ions, i.e., the weak ion-water interactions which correspond to the “structure-breaking” effects of K+ and Rb+ in aqueous solution.

Keyword(s)

Chemistry

Availability

URI

https://repository.li.mahidol.ac.th/handle/123456789/43384

Collections

Scopus 2016-2017