ACADSTAFF UGM

CREATION
Title : The Lability of the First Solvation Shell of Silver Cations In Liquid Ammonia: A Quantum Mechanical Charge Field Molecular Dynamics Simulation Study
Author :

Dr.rer.nat. Niko Prasetyo, S.Si., M.Sc. (1) Yuniawan Hidayat (2)
Date : 10 2022
Keyword : QMCF,Ag+,Structure and Dynamics,solvation,liquid ammonia QMCF,Ag+,Structure and Dynamics,solvation,liquid ammonia
Abstract : The structural and dynamical properties of solvated silver cations (Ag+) in liquid ammonia have been investigated using quantum mechanical charge field molecular dynamics simulation. The first solvation shell was labile with 61 successful ligand exchange events during simulation for 200 ps. The average distance of Ag+ and ammonia molecules in the first solvation shell was 2.5 Å. Four to five ammonia molecules solvated Ag+ in the first solvation shell. The mean residence time (MRT) of the ammonia ligand in the first solvation shell was 15 ps. The second solvation shell showed a more labile structure, whose MRT of ammonia was 1.57 ps. Compared with a previous study of hydrated Ag+ in an aqueous solution, the solvation shell for Ag+ in liquid ammonia was less labile.
Group of Knowledge : Kimia
Original Language : English
Level : Internasional
Status :
Published
Document
No Title Document Type Action
1 1-s2_0-S0167732222000526-main.pdf
Document Type : [PAK] Full Dokumen
[PAK] Full Dokumen View
2 BK Ag NH3-1_merged_compressed.pdf
Document Type : [PAK] Bukti Korespondensi Penulis
[PAK] Bukti Korespondensi Penulis View
3 Lability of the first solvation shell of silver cations in liquid ammonia_ A quantum mechanical charge field molecular dynamics simulation study.pdf
Document Type : [PAK] Cek Similarity
[PAK] Cek Similarity View