Publication: Structure and dynamics of the Li<sup>+</sup> hydrates: A comparative study of conventional QM/MM and ONIOM-XS MD simulations
Issued Date
2015-08-01
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ISSN
01677322
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2-s2.0-84928885591
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Mahidol University
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SCOPUS
Bibliographic Citation
Journal of Molecular Liquids. Vol.208, (2015), 280-285
Suggested Citation
Pattrawan Sripa, Anan Tongraar, Teerakiat Kerdcharoen Structure and dynamics of the Li<sup>+</sup> hydrates: A comparative study of conventional QM/MM and ONIOM-XS MD simulations. Journal of Molecular Liquids. Vol.208, (2015), 280-285. doi:10.1016/j.molliq.2015.04.054 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/35741
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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
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.