INCORPORATION OF COMPLEX REACTION SEQUENCES IN ENGINEERING MODELS OF ELECTROLYTIC CELLS.

The design of electrochemical cells for organic synthesis is intimately coupled to complex chemical transformations which occur within the cell. Reaction engineering procedures need to be developed to evaluate electro-organic processes by utilizing understanding of reaction mechanism to predict cell performance. Mathematical tools for modeling electrochemical cell behavior have to date incorporated relatively simple examples of process chemistry. The purpose of the present investigation was therefore to model an electrochemical cell in which a more complex sequence of reactions occurs. In this work, the paired synthesis of propylene oxide in an undivided flow cell was studied theoretically. The space-time yield, power consumption, current efficiency, and their dependence upon cell geometry, flow rate, reactant concentration, and pH, were predicted with use of a mathematical model of the reactor and chemical/electrochemical reaction sequence.