On fundamental kinetic equations for chemical reactions and processes

After a brief review of various levels of kinetic modeling the chemical transformations occurring in the conversion of hydrocarbon mixtures are written in terms of elementary steps and their kinetics developed at the level of transition state theory. The single event approach for the entropy term and the Evans-Polanyi relation for the energetics drastically reduce the number of independent parameters to be determined from the experimental data. The requirements on the feedstock definition and the set of equations for the process simulation are also discussed. Catalyst deactivation by coke formation can be dealt with along the same lines.