Multiscale Modelling of Transesterification Process Integrating Intrinsic Kinetics and Diffusion Transport

Design of highly efficient multifunctional reaction processes for energy production is one of the main focus areas of Chemical Engineering. This article presents multiscale simulation frameworks for heterogeneously catalyzed reactors wherein numerous synthesis steps are integrated for high efficiency biodiesel production. The goal is the modeling of transport-adsorption-reactiondesorption phenomena through catalytic porous networks for efficient diffusion, reactions of desired pathways and elimination of side reactions and waste formation. Building upon exciting ongoing EPSRC funded research activities on ‘Designer catalyst for high efficiency biodiesel production’, this work proposes a simulation method to model micro-meso porous intrinsic kinetic and diffusive parameters and phenomena for Fatty Acid Methyl Esters (FAME) synthesis from triglyceride transestrification. The following heterogeneous MgO catalyst design parameters are obtained to achieve a triglyceride molar conversion >98%: for pore sizes of 5-20 nanometer, activity: 0.044-0.3 moles per gm and specific surface area: 0.005-0.05 cm 2 per gm.