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
|
No | Title | Action |
---|---|---|
1 |
ag_merge.pdf
Document Type : [PAK] Full Dokumen
|
View |
2 |
niko-27-The_Irregular_Structure_of_the_Hydrated_Ag__in_Aqu.pdf
Document Type : [PAK] Cek Similarity
|
View |
3 |
bukti_korespondsi_ag_spce.pdf
Document Type : [PAK] Bukti Korespondensi Penulis
|
View |
4 |
5.pdf
Document Type : Bukti Accepted
|
View |
5 |
bukti_published.pdf
Document Type : Bukti Published
|
View |
6 |
L1_ag_spce.pdf
Document Type : Dokumen Pendukung Karya Ilmiah (Hibah, Publikasi, Penelitian, Pengabdian)
|
View |
7 |
1-s2_0-S0167732222012260-main.pdf
Document Type : Bukti Published
|
View |
8 |
BK-Ag-SPCE-1_merged_compressed.pdf
Document Type : [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
|
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
|
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
Document Type : [PAK] Cek Similarity
|
View |