Application of Monte-Carlo Simulation to Estimate the Kinetic Parameters of n-Eicosane Pyrolysis and n-Heptane Catalytic Reforming

Hafeez, Allan Agboola and Lekan, Taofeek Popoola and Alfred, Akpoveta Susu (2014) Application of Monte-Carlo Simulation to Estimate the Kinetic Parameters of n-Eicosane Pyrolysis and n-Heptane Catalytic Reforming. JOURNAL OF BIOPROCESSING AND CHEMICAL ENGINEERING, 1 (4). pp. 1-10. ISSN 2348 –3768

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Abstract

Pyrolysis of hydrocarbons and catalytic reforming of naphtha are important processes in petroleum refineries and petrochemical industries as they lead to production of light olefins, high octane gasoline, aromatics and so on. Thus, it is important to investigate their chemical kinetics in order to establish rate expressions or models for their reactions. In this research work, Monte-Carlo Simulation was applied to estimate kinetic parameters of two complex reactions: pyrolysis of n-Eicosane and catalytic reforming of n-Heptane. The rate models which were derived experimentally from previous work of Susu [18] were used directly as forward reaction models in the Monte-Carlo simulation model algorithm. This required the use of concentration-reaction rate data obtained from the experimental time-concentration data through a technique called Tikhonov regularization. The result revealed the values of rate constants ranging from 0.0138 – 48.301 hr-1 at different temperatures of 425, 440 and 450oC with minimum objective function of 0.01730 for the 1st order kinetic of n-Eicosane pyrolysis. For the 2nd order kinetic of n-Eicosane pyrolysis, the values of rate constants ranged from 10.8348 – 261.691 cm3.gmol-1.hr-1 at different temperatures of 425, 440 and 450oC with minimum objective function of 0.0678. The n-Heptane catalytic reforming was examined at 460oC with rate constants ranging between 1.270 and 86.8126. The methodology used predicted accurately well as there was good agreement between the calculated values and the examined experimental values

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