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Title: Hydrocarbon adsorption in silicalite : experimental and numerical studies
Author: Hargreaves, S. M.
Awarding Body: University of Cambridge
Current Institution: University of Cambridge
Date of Award: 2000
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The work contained in this thesis addresses the single and multicomponent adsorption of hydrocarbons in silicalite. Both experimental and numerical work is presented. Experimental measurements are made using a volumetric technique and many equilibrium adsorption studies are reported for the first time. Multicomponent adsorption studies have revealed several novel adsorption phenomena. Intermolecular interaction within silicalite has been probed using deuterium nuclear magnetic resonance (2H NMR) experiments. For the first time data are presented for both single and multicomponent adsorbates within the structure and the effect of co-adsorption upon molecular microdynamics is investigated. Incorporating 2H NMR data obtained with the network model for the adsorbent in a numerical simulation known as Monte Carlo Lattice Dynamics, has enabled equilibrium predictions to be made for single and multicomponent adsorption. On comparison with the experimental data obtained the results achieved by Monte Carlo Lattice Dynamics are very good and demonstrate the strength of the simulation orthodoxy. Molecular mechanic simulations, together with data obtained from 2H NMR and volumetric studies have also been used to probe the behaviour of the external surface of silicalite in the study of adsorbate uptake kinetics. Results indicate that a surface-moderated insertion can affect the uptake of a component from the gas phase and hence affect the gross adsorption uptake properties of the material. Binary component studies have also been performed in which the interplay between adsorbate surface mobility and molecular desorption rates can affect a separation between components.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available