Mesoscopic simulations of transport phenomena in reactive systems

Abstract

As one of the most widely employed types of chemical reactors within the chemical engineering industry, heterogeneous catalytic reactors have the versatility and efficiency to facilitate crucial chemical processes. For heterogeneous catalytic reactors, catalysts exist in a different phase than the reactants. Linking the macro-scale transport phenomena and the micro-scale reaction kinetics in the mesoscale is crucial to reactor design, optimization, and scale-up. Mesoscale simulations can assist in the study of heterogeneous catalytic reactors, understanding of the empirical knowledge and lowering the cost of reactor development. For this purpose, this dissertation presents 3 new tools developed for Stochastic Rotation Dynamics (SRD), a mesoscale method particularly well suited for problems involving both microscale effects on surfaces and transport phenomena in fluids: real-time temperature measurement and simulation, surface reactions and interactions simulation and surface reactions simulation in complex random geometry...