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EXPERIMENTAL AND COMPUTATIONAL STUDIES OF HYDROPHOBIC ASSOCIATION AND ION AFFINITY FOR MOLECULAR OIL/WATER INTERFACES

thesis
posted on 27.04.2022, 11:14 authored by Andres UrbinaAndres Urbina

  

Experimental and computational techniques are used to study physico-chemical phenomena occurring in water on which hydrophobic interactions play a role. In particular, hydrophobic self-aggregation, including host-guest binding, and the affinity of ions to oil/water interfaces are investigated. Raman multivariate curve resolution (Raman-MCR) spectroscopy was the experimental technique used to unveil intermolecular interactions through the analysis of solute-correlated (SC) vibrational spectra. Molecular simulations, including molecular dynamics (MD) simulations, quantum-mechanical calculations, or a combination of both, were carried out to assist with the molecular-level interpretation of the experimental SC spectra.

History

Degree Type

Doctor of Philosophy

Department

Chemistry

Campus location

West Lafayette

Advisor/Supervisor/Committee Chair

Dor Ben-Amotz

Additional Committee Member 2

Nikolai R. Skrynnikov

Additional Committee Member 3

Adam Wasserman

Additional Committee Member 4

Lyudmila V. Slipchenko