Characteristics of K + and Rb + as 'structure-breaking' ions in dilute aqueous solution: Insights from ONIOM-XS MD simulations
| Autor: | Anan Tongraar, Pattrawan Sripa, Teerakiat Kerdcharoen |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
ONIOM
Aqueous solution 010304 chemical physics Hydrogen bond Chemistry Coordination number General Physics and Astronomy 010402 general chemistry 01 natural sciences 0104 chemical sciences Ion Solvation shell Computational chemistry 0103 physical sciences Physical chemistry Molecule Qualitative inorganic analysis Physical and Theoretical Chemistry |
| Zdroj: | Chemical Physics. 479:72-80 |
| ISSN: | 0301-0104 |
| DOI: | 10.1016/j.chemphys.2016.09.028 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect