Date of Award

Spring 2004

Document Type


Degree Name

Doctor of Philosophy (PhD)


Computational Analysis and Modeling

First Advisor

Raja Nassar


This dissertation is concerned with mathematical and empirical modeling to simulate three important chemical reactions (cyclohexene hydrogenation and dehydrogenation, preferential oxidation of carbon monoxide, and the Fischer-Tropsch (F-T) synthesis in a microreaction system.

Empirical modeling and optimization techniques based on experimental design (Central Composite Design (CCD)) and response surface methodology were applied to these three chemical reactions. Regression models were built, and the operating conditions (such as temperature, the ratio of the reactants, and total flow rate) which maximize reactant conversion and product selectivity were determined for each reaction.

A probability model for predicting the probability that a certain species undergoing reaction inside a microreactor exits the reactor by a certain time T was applied to cyclohexene hydrogenation and dehydrogenation reaction and the F-T synthesis reaction. The probability is estimated by the partial pressure of the reactant in the exit stream divided by the base partial pressure without the reaction (pp/base). Parameters of the residence time distribution and the reaction rate were estimated for these chemical reactions. Lastly, the activation energy of these reactions was estimated, and the flow behavior of the reactant gas inside the microreactor was characterized from the residence time distribution.

A stochastic Markov chain approach was used to simulate cyclohexene hydrogenation and dehydrogenation reaction, and preferential oxidation of carbon monoxide reaction in a fuel cell. Simulation results from the stochastic approach were presented. Simulation results were in qualitative agreement with experimental results.