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Title : Revisiting the Structure and Dynamics of Hydrated Cd2+ in Aqueous Solutions: Insights from the RI-SCS MP2/MM Molecular Dynamics Simulation
Author :

Dr.rer.nat. Niko Prasetyo, S.Si., M.Sc. (1) Alberto Krishna Ksatria Winning Kusuma (2) La Ode Muhamad Iqbal (3)
Date : 11 2023
Keyword : QM/MM,MP2,Cd2+,Hydration Cd2+ QM/MM,MP2,Cd2+,Hydration Cd2+
Abstract : The spin component scale MP2/molecular mechanics molecular dynamics simulation investigated the hydration shell formation and hydrated Cd2+ dynamics in the water environment. At the first hydration shell, six water molecules with 2.27 Å for the average distance between water and Cd2+. Dynamical properties were analyzed by computing the water molecule’s mean residence time (MRT) in its first and second hydration shells. The MRT of each shell was determined to be 31.8 and 1.92 ps, suggesting the strong influence of Cd2+ in the first hydration shell. The second shell was labile, with an average number of water molecules being 18. Despite the strong interaction between Cd2+ and water molecules in the first shell, the influence of ions in the second hydration shell remained weak.
Group of Knowledge : Kimia
Original Language : English
Level : Internasional
Status :
Published
Document
No Title Document Type Action
1 accepted.pdf
Document Type : Bukti Accepted
Bukti Accepted View
2 niko-29-Structure_and_Dynamics_of_the_Hydrated_Cd2__in_the-(1).pdf
Document Type : [PAK] Cek Similarity
[PAK] Cek Similarity View
3 Int J of Quantum Chemistry - 2023 - Prasetyo.pdf
Document Type : [PAK] Full Dokumen
[PAK] Full Dokumen View
4 1_2_3_4_5_6_7_merged.pdf
Document Type : [PAK] Bukti Korespondensi Penulis
[PAK] Bukti Korespondensi Penulis View
5 Revisiting the structure and dynamics of hydrated Cd2+ in aqueous solutions_ Insights from the RI-SCS-MP2_MM molecular dynamics simulation (1).pdf
Document Type : [PAK] Cek Similarity
[PAK] Cek Similarity View