REACTR: An Industrial Chemical Reactor Dynamic Simulation Computer Program

Abstract

REACTR is a computer program designed to simulate the conduct of a chemical reaction in an industrial chemical reactor. REACTR calculates the temperature and chemical concentration profile of the reaction as a function of time. REACTR can simulate reactions governed by first-order, second-order, and consecutive first-order kinetics. It can simulate batch, semi-batch, and continuous reactor operation modes. Further, it can simulate any combination of kinetic model and operation mode under isothermal, adiabatic, or nonisothermal operating conditions. REACTR was evaluated with an extensive validation program, and it provided exceptionally accurate results for all of the validation test problems. A primary use for REACTR is to identify unsafe operating conditions where a run-away reaction might be expected to occur. REACTR also may be used to explore the effect of some process variables on the course of the reaction. The identification of multiple steady states and oscillation in CSTR systems by REACTR simulations shows that the program is capable of producing emergent properties that extend beyond its design. Chemists may find REACTR to be an especially useful tool for learning some important principles of chemical engineering.