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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
Document
No Title Document Type Action
1 ag_merge.pdf
Document Type : [PAK] Full Dokumen
[PAK] Full Dokumen View
2 niko-27-The_Irregular_Structure_of_the_Hydrated_Ag__in_Aqu.pdf
Document Type : [PAK] Cek Similarity
[PAK] Cek Similarity View
3 bukti_korespondsi_ag_spce.pdf
Document Type : [PAK] Bukti Korespondensi Penulis
[PAK] Bukti Korespondensi Penulis View
4 5.pdf
Document Type : Bukti Accepted
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5 bukti_published.pdf
Document Type : Bukti Published
Bukti Published View
6 L1_ag_spce.pdf
Document Type : Dokumen Pendukung Karya Ilmiah (Hibah, Publikasi, Penelitian, Pengabdian)
Dokumen Pendukung Karya Ilmiah (Hibah, Publikasi, Penelitian, Pengabdian) View
7 1-s2_0-S0167732222012260-main.pdf
Document Type : Bukti Published
Bukti Published View
8 BK-Ag-SPCE-1_merged_compressed.pdf
Document Type : [PAK] Bukti Korespondensi Penulis
[PAK] Bukti Korespondensi Penulis View
9 Irregular structure of the hydrated Ag in aqueous solution and its dynamics An insight from perturbation theory hybrid forces molecular.pdf
Document Type : [PAK] Full Dokumen
[PAK] Full Dokumen View
10 Irregular structure of the hydrated Ag+ in aqueous solution and its Dynamics_ An insight from perturbation theory hybrid forces molecular dynamics simulation.pdf
Document Type : [PAK] Cek Similarity
[PAK] Cek Similarity View
11 Irregular structure of the hydrated Ag+ in aqueous solution and its Dynamics_ An insight from perturbation theory hybrid forces molecular dynamics simulation.pdf
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