(629y) Approximate Approach for Kinetic Modeling of Complex Chemical Reaction Network

Authors: 
Kang, S., SK Innovation
Lee, J. H., SK Innovation
Lee, S., SK Innovation
Choi, S., SK Innovation
Park, D., SK Innovation

  The thermal or catalytic cracking of hydrocarbon has very complex reaction network. To build a reasonable model for the chemical reaction network, suitable reaction mechanisms have to be considered. The degree of thermal cracking in the catalytic cracking of light naphtha is investigated. Thermal cracking mechanism becomes more important at temperatures over 650 °C that at temperatures below 650 °C and has to be considered in the kinetic modeling. An approximate approach is newly proposed for the kinetic modeling of complex chemical reaction network systems. This approach is based on the transition state theory and defines the approximate factors which mean the approximate values of entropy change in the thermal and catalytic reactions. Based on the proposed approach, a mechanistic kinetic model with both thermal and catalytic cracking mechanisms is developed and the kinetic parameters are estimated by using the genetic algorithm. The proposed approach is applied to the catalytic cracking of light naphtha and will be effective for the modeling of complex reaction network systems.