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hydnoxyle-functionalized-ionic-liquids
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Molecular Dynamics Simulation of Ionic Liquids and Investigation of their Interactions with Nanoclusteres in Different Molecular Solvents using Quantum Chemistry Calculations
, Ph.D. Dissertation Sharif University of Technology ; Gholami, Mohammad Reza (Supervisor)
Abstract
Thermodynamic, structural and transport properties of ester-functionalized ionic liquids (ILs), also kwon as biodegradable ILs, were extensively investigated using molecular dynamic simulation. Thermodynamics features of this class of ILs were computed from 1.5 ns simulations. Nanoscale organization of these ILs was evaluated by computing several structural properties. The formations of micelle-like nanostructures were disclosed from the achieved results of structural properties. The obtained results were also confirmed by calculating transport traits. These results suggest that the incorporation of an ester group into the alkyl side chain of the cation promotes the cation–anion interionic...