Multiscale modeling and simulation for analyzing thermal runaway reaction systems

Reaction systems are the core of chemical and petrochemical plants. Exothermic reactions involving toxic and/or hazardous chemicals and operating under high temperature are always of special concern in environmental protection, process safety, and plant security. Abnormal operations are the preconditions for environmental or security hazards. Accurate system characterization is a key step for environmentally benign manufacturing and safe production.; In this thesis, the utility of Multiscale modeling and simulation approach is utilized to examine the operational details of an exothermic reaction system. Reactor Scale and Fluid Dynamics/Transport Scale simulations have been carried out to study the reaction runaway systems. One-dimensional kinetic modeling has been adopted for the Reactor Scale analysis. Three-dimensional Computational Fluid Dynamics (CFD) has been applied for analyzing the details using the Fluid Dynamics/Transport approach.; In this thesis, a number of reactors with exothermic reactions are modeled, and simulated for normal and abnormal operations. Corresponding inhibitors have been identified for the control of runaway reactions. Multiscale approach proves to be efficient in modeling reactors and the research result will make significant contributions to the security and safety of the chemical plants.