Lability of the first solvation shell of silver cations in liquid ammonia: A quantum mechanical charge field molecular dynamics simulation study
The structural and dynamical properties of solvated silver cations (Ag+) in liquid ammonia have been investigated using quantum mechanical charge field molecular dynamics simulation. The first solvation shell was labile with 61 successful ligand exchange events during simulation for 200 ps. The av...
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| Format: | Other |
| Language: | English |
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Journal of Molecular Liquids
2022
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| Online Access: | https://repository.ugm.ac.id/284517/1/64..pdf |
| _version_ | 1797037865262120960 |
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| author | Prasetyo, Niko Hidayat, Yuniawan |
| author_facet | Prasetyo, Niko Hidayat, Yuniawan |
| author_sort | Prasetyo, Niko |
| collection | UGM |
| description | The structural and dynamical properties of solvated silver cations (Ag+) in liquid ammonia have been
investigated using quantum mechanical charge field molecular dynamics simulation. The first solvation
shell was labile with 61 successful ligand exchange events during simulation for 200 ps. The average distance
of Ag+ and ammonia molecules in the first solvation shell was 2.5 Å. Four to five ammonia molecules
solvated Ag+ in the first solvation shell. The mean residence time (MRT) of the ammonia ligand
in the first solvation shell was 15 ps. The second solvation shell showed a more labile structure, whose
MRT of ammonia was 1.57 ps. Compared with a previous study of hydrated Ag+ in an aqueous solution,
the solvation shell for Ag+ in liquid ammonia was less labile. |
| first_indexed | 2024-03-14T00:10:36Z |
| format | Other |
| id | oai:generic.eprints.org:284517 |
| institution | Universiti Gadjah Mada |
| language | English |
| last_indexed | 2024-03-14T00:10:36Z |
| publishDate | 2022 |
| publisher | Journal of Molecular Liquids |
| record_format | dspace |
| spelling | oai:generic.eprints.org:2845172024-01-02T07:53:41Z https://repository.ugm.ac.id/284517/ Lability of the first solvation shell of silver cations in liquid ammonia: A quantum mechanical charge field molecular dynamics simulation study Prasetyo, Niko Hidayat, Yuniawan Chemical Science The structural and dynamical properties of solvated silver cations (Ag+) in liquid ammonia have been investigated using quantum mechanical charge field molecular dynamics simulation. The first solvation shell was labile with 61 successful ligand exchange events during simulation for 200 ps. The average distance of Ag+ and ammonia molecules in the first solvation shell was 2.5 Å. Four to five ammonia molecules solvated Ag+ in the first solvation shell. The mean residence time (MRT) of the ammonia ligand in the first solvation shell was 15 ps. The second solvation shell showed a more labile structure, whose MRT of ammonia was 1.57 ps. Compared with a previous study of hydrated Ag+ in an aqueous solution, the solvation shell for Ag+ in liquid ammonia was less labile. Journal of Molecular Liquids 2022 Other NonPeerReviewed application/pdf en https://repository.ugm.ac.id/284517/1/64..pdf Prasetyo, Niko and Hidayat, Yuniawan (2022) Lability of the first solvation shell of silver cations in liquid ammonia: A quantum mechanical charge field molecular dynamics simulation study. Journal of Molecular Liquids. https://www.sciencedirect.com/science/article/pii/S0167732222000526 10.1016/j.molliq.2022.118517 |
| spellingShingle | Chemical Science Prasetyo, Niko Hidayat, Yuniawan Lability of the first solvation shell of silver cations in liquid ammonia: A quantum mechanical charge field molecular dynamics simulation study |
| title | Lability of the first solvation shell of silver cations in liquid ammonia: A
quantum mechanical charge field molecular dynamics simulation study |
| title_full | Lability of the first solvation shell of silver cations in liquid ammonia: A
quantum mechanical charge field molecular dynamics simulation study |
| title_fullStr | Lability of the first solvation shell of silver cations in liquid ammonia: A
quantum mechanical charge field molecular dynamics simulation study |
| title_full_unstemmed | Lability of the first solvation shell of silver cations in liquid ammonia: A
quantum mechanical charge field molecular dynamics simulation study |
| title_short | Lability of the first solvation shell of silver cations in liquid ammonia: A
quantum mechanical charge field molecular dynamics simulation study |
| title_sort | lability of the first solvation shell of silver cations in liquid ammonia a quantum mechanical charge field molecular dynamics simulation study |
| topic | Chemical Science |
| url | https://repository.ugm.ac.id/284517/1/64..pdf |
| work_keys_str_mv | AT prasetyoniko labilityofthefirstsolvationshellofsilvercationsinliquidammoniaaquantummechanicalchargefieldmoleculardynamicssimulationstudy AT hidayatyuniawan labilityofthefirstsolvationshellofsilvercationsinliquidammoniaaquantummechanicalchargefieldmoleculardynamicssimulationstudy |