Reaction Pathway Analysis

Abstract

Reaction pathway analysis and the closely associated topic of applied chemical kinetics are at the heart of both the practice and study of chemical reactions. They often form the basis of the process engineer's conservation equations and subsequent reactor design, but also can be the starting point for fundamental mechanistic inference. This centrality of reaction pathways guarantees their relevance and motivated this ACS symposium on the topic. Figure 1 summarizes three hierarchical levels at which reaction pathways can be studied experimentally and modelled. These levels collectively represent a connection between the mechanistic chemistry of elementary steps and industrially relevant process chemistry. Each has its own advantages and limitations, which are evident upon consideration of related reaction models. Mechanistic models, i.e., those involving the elementary transitions (steps) of active centers and therefore often free-radical or ionic intermediates, have the advantage of being rich in chemical significance. The large number of parameters