Monte Carlo simulation of complex reactive mixture: An FCC case study

A Monte Carlo simulation of the cracking reactions of complex feedstocks was developed. The simulation comprised reactant structure and reactivity components. As regards the former, probability distribution functions (pdf) of the structural characteristics of the mixture components were estimated from solubility, separations and available spectroscopic information. Repeated random sampling of these probability distribution functions provided the initial state of the system, which was defined by the number of each type of component in the mixture. Transition probabilities, derived through analysis of simple prototype reaction sequences, were the basis for the transitions of the complex molecules in the mixture, which were considered as an ensemble of irreducible subsystems (bonds and functional groups), each having an associated transition probability. Each component's reaction trajectory was described as a Markov chain.