Molecular Simulation of Kinetic Interactions in Complex Mixtures

This chapter describes the reformulation of both the description of the Monte Carlo reaction system and its states in order to model composition-dependent transition parameters and address chemical kinetic coupling. It utilizes a simple prototype kinetically coupled reaction model to verify the accuracy of a series of different computational algorithms aimed at handling molecular interactions through the redefinition of system state and state space. The limitations of the full-memory approach motivated the development of an iterative self-consistent concentration approach, somewhat akin to the self-consistent field methods in quantum mechanical computations. Development of a general mathematical framework for describing both molecule–molecule and molecule–catalyst kinetic interactions would therefore be quite useful in the computational design of catalytic hydrocarbon conversion systems. The Monte Carlo simulation reaction modeling approach chronicles the discrete transformations of an N-component system throughout time. The composition profile for the diaromatics exhibits one of the fastest initial rates. The rate, however, quickly attains an equilibrium-like limit.