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Title: Molecular adsorption and templating at the solid-water interface
Author: Shapley, Thomas Victor
Awarding Body: University of Bath
Current Institution: University of Bath
Date of Award: 2013
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The aim of the thesis is to apply atomistic simulation techniques to investigate the factors controlling the adsorption of a range of organic compounds at mineral interfaces. The work broaches three main topics: the adsorption of persistent organic pollutants at remediative clay interfaces, the fate of illicit and pharmaceutical drug molecules in the environment and the adsorption of the organic template TPA at the surfaces of siliceous MFI. Chapter 1 introduces these three themes and outlines previous work, both experimental and computational, relevant to the research areas. Chapters 2 and 3 outline the computational methodologies used throughout the work. The quantum and potential based methods that define the forces and thus interaction between atoms are detailed in chapter two. Chapter three describes how these forces are utilised to find lowest energy structures, calculate free-energies and probe surface structures. The results begin in chapter 4 with an investigation of the interactions of the persistent organic pollutants polychlorinated dibenzo-p-dioxins with single and bilayers of clay minerals in the presence of water. It was found that the adsorption to hydrophilic clays was poor due to competition with water. Equally, it was found that the hydrophobic regions created by organoclays were able to adsorb the molecules to the same extent as a hydrophobic surface. Chapter 5 describes the challenges in modelling several drug molecules found in the environment, at a range of solvated mineral and organic surfaces. The simulations predict that the favourability of adsorption was strongly dependent on the charge of the molecule, and hence pH. Chapter 6 shows the influence of surface structure on the adsorption of the SDA TPA to the siliceous MFI zeolite. Furthermore, it is shown. how the surface interactions of TPA and water impact the morphology of MFI.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available