Chemical Kinetic and High Fidelity Modeling of Transesterification

Abstract

The modeling and simulation of transesterification require an understanding of the chemical reactions that take place inside the reactor. The development of reaction mechanism of the multiple step triglyceride, triglycerides and mono-glycerides and their reversal reaction is beyond the interest of chemical or mechanical engineers, whose main interests are to assess the conversion overall and to establish performance process metrics. This chapter undertakes the transesterification conversion by firstly establishing and formulating the overall process kinetics as far as the rate constant and activation energy. Secondly, use the obtained kinetic values to carry out high fidelity reactive flow of the multiple species which are co-present inside the reactor and otherwise complex to capture experimentally. Following these two steps, this work provides qualitative and quantitative information on the concentration of the reactants, intermediates and the overall yield. This two-stepapproach can also be utilized as reactor design tool and gaining in-depth insight on reaction progress and species distribution. Experimental results, high-fidelity numerical results, and parametric sensitivity studies will be introduced and discussed.