Publication: "Structure-making" ability of Na<sup>+</sup>in dilute aqueous solution: An ONIOM-XS MD simulation study
Issued Date
2013-03-11
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ISSN
15205215
10895639
10895639
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2-s2.0-84874603355
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Mahidol University
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SCOPUS
Bibliographic Citation
Journal of Physical Chemistry A. Vol.117, No.8 (2013), 1826-1833
Suggested Citation
Pattrawan Sripa, Anan Tongraar, Teerakiat Kerdcharoen "Structure-making" ability of Na<sup>+</sup>in dilute aqueous solution: An ONIOM-XS MD simulation study. Journal of Physical Chemistry A. Vol.117, No.8 (2013), 1826-1833. doi:10.1021/jp312230g Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/31551
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Title
"Structure-making" ability of Na<sup>+</sup>in dilute aqueous solution: An ONIOM-XS MD simulation study
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Abstract
An ONIOM-XS MD simulation has been performed to characterize the "structure-making" ability of Na+in dilute aqueous solution. The region of most interest, i.e., a sphere that includes Na+and its surrounding water molecules, was treated at the HF level of accuracy using LANL2DZ and DZP basis sets for the ion and waters, respectively, whereas the rest of the system was described by classical pair potentials. Detailed analyzes of the ONIOM-XS MD trajectories clearly show that Na+is able to order the structure of waters in its surroundings, forming two prevalent Na+(H2O)5and Na+(H2O)6species. Interestingly, it is observed that these 5-fold and 6-fold coordinated complexes can convert back and forth with some degrees of flexibility, leading to frequent rearrangements of the Na+hydrates as well as numerous attempts of inner-shell water molecules to interchange with waters in the outer region. Such a phenomenon clearly demonstrates the weak "structure-making" ability of Na+in aqueous solution. © 2013 American Chemical Society.