Optimization of a Batch Reactor for Biomass-derived Renewable Polyesters

Abstract

-For the first time, we present the process simulation and multiobjective optimization of the batch reactor polyesterification of a library of biomass-derived renewable polyesters: poly(1,3-propylene succinate) (PPS), and poly(1,3-propylene 2,5-furandicarboxylate-co-1,3-propylene succinate) (PPFPS). The simulation environment was implemented in Aspen Plus™ and the -constraint method was followed for the multi-optimization problem, considering two objective functions that maximize the number degree of polymerization (DPN) and minimize the heat duty Q of the reactor. The efficient operation points are reported for each case through the construction of Pareto frontiers and the performance of the biobased polyesters was compared to that of petroderived polyethylene teraphthalate (PET) in terms of sustainability indicators and final polymer attributes, such as number molecular weight (M n ), and number degree of polymerization (DPN). The kinetic rate expressions were defined following the functional group approach for step-growth kinetics and the parameters were estimated by fitting a polyesterification model found in the literature to the experimental data. The present work provides comprehensive fundamentals towards a feasible process simulation, process design and scale up of the polyesterification of biomass-derived products.