Publication: Solvation structure and dynamics of Na<sup>+</sup> in liquid ammonia studied by ONIOM-XS MD simulations
Issued Date
2015-12-16
Resource Type
ISSN
03010104
Other identifier(s)
2-s2.0-84945958829
Rights
Mahidol University
Rights Holder(s)
SCOPUS
Bibliographic Citation
Chemical Physics. Vol.463, (2015), 88-94
Suggested Citation
Jarukorn Sripradite, Anan Tongraar, Teerakiat Kerdcharoen Solvation structure and dynamics of Na<sup>+</sup> in liquid ammonia studied by ONIOM-XS MD simulations. Chemical Physics. Vol.463, (2015), 88-94. doi:10.1016/j.chemphys.2015.10.008 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/35727
Research Projects
Organizational Units
Authors
Journal Issue
Thesis
Title
Solvation structure and dynamics of Na<sup>+</sup> in liquid ammonia studied by ONIOM-XS MD simulations
Other Contributor(s)
Abstract
© 2015 Elsevier B.V. The molecular dynamics (MD) technique based on the ONIOM-XS method, known as the ONIOM-XS MD, has been applied to investigate the solvation structure and dynamics of Na+ in liquid ammonia. Regarding the ONIOM-XS MD results, it is observed that Na+ is able to order the surrounding ammonia molecules to form its specific first and second solvation shells with the average coordination numbers of 5.1 and 11.2, respectively. The first solvation shell of Na+ is rather well-defined, forming a preferred 5-fold coordinated complex with a distorted square pyramidal geometry. In this respect, the most preferential Na+(NH3)5 species could convert back and forth to the lower probability Na+(NH3)6 and Na+(NH3)4 configurations. The second solvation shell of Na+ is detectable, in which a number of ammonia molecules, ranging from 7 to 14, are involved in this layer and they are arranged according to recognizable influence of the ion.