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Title : First Solvation Shell Structure and Dynamics of Solvated Ca2+ in Dilute Aqueous Ammonia by First Principle : A QMCF MD Simulation Study
Author :

Dr.rer.nat. Niko Prasetyo, S.Si., M.Sc. (1) ADI TIARA ZIKRI (2) Saprizal Hadisaputra (3)
Date : 31 2020
Keyword : computational chemistry ,aqueous ammonia ,molecular dynamics ,Quantum chemical calculations ,ca2+ computational chemistry ,aqueous ammonia ,molecular dynamics ,Quantum chemical calculations ,ca2+
Abstract : The Investigation of solvated ion in nonaqueous or mixed solvent is a challenging task for experimental and theoretical chemistry. One of the promising approaches to elucidate the properties of solvated ion in mixed solvents is quantum mechanical charge field molecular dynamics (QMCF MD) simulation. In this study, we report the first application of QMCF MD simulation to investigate the structural and dynamical properties of solvated Ca2+ in 18.4% aqueous ammonia. Radial distribution function analysis showed that the average distances of Ca2+-N and Ca2+-O are 2.55 and 2.74 ?, respectively. The mean residence times for water and ammonia in the first solvation shell were calculated to be 2.8 and 2.74 ps, respectively. These values indicated a labile first solvation shell of Ca2+ in 18.4% aqueous ammonia. Meanwhile, angular distribution function analysis, revealed the polyhedral structure of the first solvation shell. The average coordination numbers of 5.1 and 2.7 were obtained for water and ammonia, respectively during the simulation. The presented simulation data provide detailed information about the properties of solvated Ca2+ in aqueous ammonia which will be beneficial to the investigation of the role of the ion in biological processes
Group of Knowledge : Kimia
Original Language : English
Level : Internasional
Status :
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1 First_Solvation_Shell_Structure_and_Dynamics_of_So (2).pdf
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