Application of Computers in Chemical Reaction Systems

Abstract

During the last decade digital computers have had a tremendous impact on the computational aspects of the various disciplines of physical sciences and engineering. In the field of catalysis and chemical kinetics computers have proved to be a valuable tool in both research and engineering applications. In most chemical reacting systems the number of reactions proceeding simultaneously is large. Manual calculations for such systems become cumbersome when more than three or four reactions are involved. Usually these reactions are accompanied by thermal effects, and often diffusional and hydrodynamical flow considerations are important [1–3]. The free radical reactions invariably include many simultaneous reactions, and the computer becomes a logical tool for such applications [4]. Another area of computer applications is the optimum design of chemical reactors where the elaborate mathematical optimization procedures are superimposed on the already complex chemical reaction system [5].