ACADSTAFF UGM
| Title | : | Irregular Structure of the Hydrated Ag+ in Aqueous Solution and its Dynamics: an Insight from Perturbation Theory Hybrid Forces Molecular Dynamics Simulation |
| Author | : |
Dr.rer.nat. Niko Prasetyo, S.Si., M.Sc. (1) |
| Date | : | 25 2022 |
| Keyword | : | ag+,hydration,qm/mm md simulation ag+,hydration,qm/mm md simulation |
| Abstract | : | The structural and dynamic properties of hydrated Ag+ in a water solution were investigated theoretically using hybrid force molecular dynamics simulation. The quantum mechanical region was treated using the resolution of identity MP2 level of a theory enabling the description of the properties of the hydration shell accurately. In contrast to the previously reported linear configuration, the first hydration shell had a irregular shape, with an average coordination number of 5.5. The Ag+–O distance in the first hydration shell was 2.59 Å. The mean residence time of water molecules in the first hydration shell was 0.89 ps, indicating that Ag+ acted as a structure-breaking agent. |
| Group of Knowledge | : | Kimia |
| Original Language | : | English |
| Level | : | Internasional |
| Status | : |
Published
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