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Title: Structure and dynamics of the Li<sup>+</sup> hydrates: A comparative study of conventional QM/MM and ONIOM-XS MD simulations
Authors: Pattrawan Sripa
Anan Tongraar
Teerakiat Kerdcharoen
Suranaree University of Technology
NANOTECH-SUT Center of Excellence on Advanced Functional Nanomaterials
Mahidol University
Keywords: Chemistry;Materials Science
Issue Date: 1-Aug-2015
Citation: Journal of Molecular Liquids. Vol.208, (2015), 280-285
Abstract: © 2015 Elsevier B.V. All rights reserved. The hydration structure and dynamics of Li<sup>+</sup> 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<sup>+</sup> 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<sup>+</sup> hydrates. As compared to the conventional QM/MM MD study, the ONIOM-XS MD simulation clearly reveals that the structure of the hydrated Li<sup>+</sup> 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<sup>+</sup>(H<inf>2</inf>O)<inf>5</inf> 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.
ISSN: 01677322
Appears in Collections:Scopus 2011-2015

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