Graduate Thesis Or Dissertation
 

Finite volume method modeling of corona discharge microreactor oxidization of dibenzothiophene

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  • The growing need for cleaner fuels requires the development of better deep fuel desulfurization methods. The current study presents a reaction model for the mechanism of dibenzothiophene oxidization by dissolved oxygen occurring in a corona discharge microreactor. In the present work, a Finite Volume Method model of the reactor is created and several possible reaction pathways investigated. The finite volume method model is first implemented in MATLAB and optimized to compute data efficiently. Without significant loss of precision, the FVM model implemented is between 50 and 400 times faster than COMSOL. Following model implementation, transport and reaction mechanism studies of 5 alternatives based on Reactions 1 through 6 below were investigated and results compared with existing experimental data for the reactor.
  • Reaction 1 O₂ + e- ------k1------> 2O. + e-
  • Reaction 2 2O. + e- ------k2------> O₂ + e-
  • Reaction 3 DBT + O. ------K4------> DBTO
  • Reaction 4 DBTO ------K4------> DBT + O.
  • Reaction 5 DBTO + O. ------K5------> DBTO₂
  • Reaction 6 DBTO₂ + DBTO₂ ------K6------> 2DBTO + 2O
  • The results indicate that: 1 - Transport in the microreactor is not the limiting factor, and 2 - The corona discharge reaction most likely involves a second order reverse reaction that converts DBTO₂ to DBTO and a first order reverse reaction that converts DBTO to DBT. The performance of the reactor is therefore restricted by a high rate of reverse reaction(s) when high concentrations of DBTO and DBTO2 are present.
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