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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

Fakhraee, Mostafa | 2016

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  1. Type of Document: Ph.D. Dissertation
  2. Language: Farsi
  3. Document No: 49068 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Gholami, Mohammad Reza
  7. Abstract:
  8. 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 interactions, which consequently result in stronger segregation between charged and uncharged domains. Furthermore, hydroxyl-functionalized ILs were simulated due to their wide applications, such as stabilizer for the facile synthesis of metal nano clusters, as catalyst for increasing selectivity of oxidation reactions, and also absorption of toxic gases. The obtained results demonstrate that the hydroxyl functional group plays an important role in determining ILs structure/property. The constituent of intramolecular hydrogen bonds is the main outcome of this study. Finally, the effect of ILs in the oxidation reaction of cyclohexane, catalyzed by gold nanoclusters, in the presence of toluene was inspected using ab initio calculations. The computed results indicate that reaction rate increased in the presence of ILs, which is in excellent agreement with experimental data
  9. Keywords:
  10. Molecular Dynamic Simulation ; Ionic Liquids ; Biodegradability ; Hydnoxyle-Functionalized Ionic Liquids ; Micelle-Like Nanostructure

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