Graduate Thesis Or Dissertation
 

Dechlorination of Chlorinated Phenols in Microscale Based Reactor; Mathematical Model, and Numerical Simulation

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  • The micro-based reactor can be considered as two phases: the main fluid and the gel phase. When the reactants p-chlorophenol enters reactor, diffuses from the main fluid to the gel phase. The diffusion and convention of p-chlorophenol happen in the main fluid. However, there is no convection in the gel phase because the gel phase is stationary. In addition, the gel phase is made by alginate solution containing solid catalyst Fe/Pt where the reaction takes place. In the mathematical model, it was crucial to represent all elementary reactions steps with the first order kinetics expressions, including the elements of the catalyst surface as ‘reaction species’. Therefore, I developed the kinetic expression for the net rate of change of each species participating in the elementary reaction steps, designed the mass balance equations for each species participating in the chemical reaction process, and simplified the equations by using acceptable and reasonable knowledge in molecular analysis, chemical potential, chemical kinetics and phase equilibrium. The mathematical model is built up to express the chemical kinetics for every species in the reactor, which can rightly describe the process of chemical kinetics and the species transfer. Additionally, the mathematical model involves the mass transfer for every species in the reactor. For the project, other crucial parts are to establish numerical models for mass transfer in COMSOL software. COMSOL severed as significant roles of numerical approaches since it can provide with creative approaches to process intensification and use of innovative features in the design of microscale-based reactors and processes. The concentration profile of every species along both x-direction and y-direction can be obtained in the COMSOL model, which is significant and helpful to analyze the chemical process and transport phenomenon in the reactor. Based on the theoretical analysis, the inlet velocity of liquid reactant will affect the reaction rate and efficiency. In the COMSOL model, the concentration profile and the velocity profile along both x-direction and y-direction can be obtained. All COMSOL model results match mathematical model analysis and thus the parametric studies in COMSOL model can be used for future design to improve the reactor performance.
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  • Existing Confidentiality Agreement
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  • 2018-11-28 to 2019-12-29

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