Structure and dynamics of the Li+ hydrates: A comparative study of conventional QM/MM and ONIOM-XS MD simulations
| Autor: | Pattrawan Sripa, Anan Tongraar, Teerakiat Kerdcharoen |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
ONIOM
Aqueous solution Chemistry Coordination number Tetrahedral molecular geometry Condensed Matter Physics Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials Ion QM/MM Molecular dynamics Solvation shell Materials Chemistry Physical chemistry Physical and Theoretical Chemistry Spectroscopy |
| Zdroj: | Journal of Molecular Liquids. 208:280-285 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2015.04.054 |
| Popis: | The hydration structure and dynamics of Li + in liquid water have been investigated by means of two combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) techniques, namely a conventional QM/MM MD and a more sophisticated QM/MM MD based on the ONIOM-XS method, called briefly ONIOM-XS MD. Based on the two QM/MM-based MD simulations, the feature of the first hydration shell of Li + is almost identical, showing a well-defined tetrahedral geometry with the average coordination numbers of 4.1 and 4.2, respectively. However, significant differences between the conventional QM/MM and ONIOM-XS MD simulations appear in the detailed analyses of the geometrical arrangement and the dynamics of the Li + hydrates. As compared to the conventional QM/MM MD study, the ONIOM-XS MD simulation clearly reveals that the structure of the hydrated Li + is more flexible and that water molecules in the first hydration shell are more labile, leading to a higher probability of finding other hydrated complexes, in particular the Li + (H 2 O) 5 species. In this respect, the ONIOM-XS MD results clearly imply that the “structure-making” ability of this ion in aqueous solution is not too strong. |
| Databáze: | OpenAIRE |
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