EXPERIMENTAL AND COMPUTATIONAL STUDIES OF HYDROPHOBIC ASSOCIATION AND ION AFFINITY FOR MOLECULAR OIL/WATER INTERFACES
Autor: | Urbina, Andres |
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Rok vydání: | 2022 |
Předmět: | |
DOI: | 10.25394/pgs.19661454.v1 |
Popis: | 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. |
Databáze: | OpenAIRE |
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