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Title: Investigation of the limits of the study of the adsorption of aromatic molecules inside the zeolite ZSM-5 Silicalite : from experimental data interpolations to Monte Carlo simulation approaches
Author: Rooy, Vincent Jean Bernard
Awarding Body: University of Edinburgh
Current Institution: University of Edinburgh
Date of Award: 2007
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Zeolite ZSM-5 is a standard material in the petrochemical industry used as a catalyst in oil refining processes. Its shape selectivity toward parasubstituted aromatics has been very valuable in the processing of BTX (benzene, toluene, xylene). The adsorption of aromatic molecules inside the zeolite ZSM-5 presents also some unusual adsorption isotherms which has generated a great body of experimental and theoretical articles with only partial agreements. It is believed that the source of these discrepancies originates from the main characteristic of this system, a tight fit situation between the diameter of the aromatic ring and the size of the zeolite pore. The aim of this thesis is to achieve a consistent explanation between the experimental data measurements and the theoretical models. The determination of some adsorption values such as the Henry coefficient or the isosteric heat of adsorption by data interpolations or calculation from theoretical simulation is the numerical criterion to check this consistency. It is also the prerequisite to validate the parameters used to carry out the Monte Carlo simulation of such system. This work studies the limits of this epistemological approach. We start from a review of the different standard interpolation models and a discussion of the relevance of the Henry and isosteric heat values calculated. We continue with the investigation of the limits of a Monte Carlo simulation; from the difficulties to assess a heterogeneous set of Force Field simulation parameters, to the study of new bias Monte Carlo algorithms used to carry out an efficient simulation.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available