Irregular structure of the hydrated Ag+ in aqueous solution and its Dynamics: An insight from perturbation theory hybrid forces molecular dynamics simulation
The structural and dynamical properties of hydrated Ag+ in a water solution were investigated theoretically using hybrid forces molecular dynamics simulation. The quantum mechanical region was treated using the resolution of identity MP2 (RI-MP2) level of a theory enabling the description of the pro...
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| Format: | Article |
| Language: | English |
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Elsevier
2022
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| Online Access: | https://repository.ugm.ac.id/283627/1/Prasetyo_PA.pdf |
| _version_ | 1797037710333968384 |
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| author | Prasetyo, Niko |
| author_facet | Prasetyo, Niko |
| author_sort | Prasetyo, Niko |
| collection | UGM |
| description | The structural and dynamical properties of hydrated Ag+ in a water solution were investigated theoretically using hybrid forces molecular dynamics simulation. The quantum mechanical region was treated using the resolution of identity MP2 (RI-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 an 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. |
| first_indexed | 2024-03-14T00:08:05Z |
| format | Article |
| id | oai:generic.eprints.org:283627 |
| institution | Universiti Gadjah Mada |
| language | English |
| last_indexed | 2024-03-14T00:08:05Z |
| publishDate | 2022 |
| publisher | Elsevier |
| record_format | dspace |
| spelling | oai:generic.eprints.org:2836272023-11-21T07:31:06Z https://repository.ugm.ac.id/283627/ Irregular structure of the hydrated Ag+ in aqueous solution and its Dynamics: An insight from perturbation theory hybrid forces molecular dynamics simulation Prasetyo, Niko Chemical Science Mathematics and Applied Sciences The structural and dynamical properties of hydrated Ag+ in a water solution were investigated theoretically using hybrid forces molecular dynamics simulation. The quantum mechanical region was treated using the resolution of identity MP2 (RI-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 an 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. Elsevier 2022-06-23 Article PeerReviewed application/pdf en https://repository.ugm.ac.id/283627/1/Prasetyo_PA.pdf Prasetyo, Niko (2022) Irregular structure of the hydrated Ag+ in aqueous solution and its Dynamics: An insight from perturbation theory hybrid forces molecular dynamics simulation. Journal of Molecular Liquids, 361 (2022). pp. 1-7. ISSN 0167-7322 http://www.elsevier.com/locate/molliq https://doi.org/10.1016/j.molliq.2022.119688 |
| spellingShingle | Chemical Science Mathematics and Applied Sciences Prasetyo, Niko Irregular structure of the hydrated Ag+ in aqueous solution and its Dynamics: An insight from perturbation theory hybrid forces molecular dynamics simulation |
| title | Irregular structure of the hydrated Ag+ in aqueous solution and its Dynamics: An insight from perturbation theory hybrid forces molecular dynamics simulation |
| title_full | Irregular structure of the hydrated Ag+ in aqueous solution and its Dynamics: An insight from perturbation theory hybrid forces molecular dynamics simulation |
| title_fullStr | Irregular structure of the hydrated Ag+ in aqueous solution and its Dynamics: An insight from perturbation theory hybrid forces molecular dynamics simulation |
| title_full_unstemmed | Irregular structure of the hydrated Ag+ in aqueous solution and its Dynamics: An insight from perturbation theory hybrid forces molecular dynamics simulation |
| title_short | Irregular structure of the hydrated Ag+ in aqueous solution and its Dynamics: An insight from perturbation theory hybrid forces molecular dynamics simulation |
| title_sort | irregular structure of the hydrated ag in aqueous solution and its dynamics an insight from perturbation theory hybrid forces molecular dynamics simulation |
| topic | Chemical Science Mathematics and Applied Sciences |
| url | https://repository.ugm.ac.id/283627/1/Prasetyo_PA.pdf |
| work_keys_str_mv | AT prasetyoniko irregularstructureofthehydratedaginaqueoussolutionanditsdynamicsaninsightfromperturbationtheoryhybridforcesmoleculardynamicssimulation |