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The production of bioethanol fuels using extractive fermentation increases the efficiency of the bioconversion reaction by reducing the toxic product inhibition. The choice of appropriate solvents to remove the bioethanol product without inhibiting the fermentation is important to enable industrial scale application. This work applies computer-aided molecular design technologies to systematically screen a wide variety of candidate solvents to enhance the separation, also considering the microorganisms that perform the fermentation. The performance of the candidates was evaluated using a rigorous process simulator for extractive fermentation, assisted by functional group-contribution (QSPR/QSAR) models for the prediction of various solvent properties, including toxicity and life cycle impacts. The solvent designs generated through this approach can provide powerful insights on the kind of molecular structures and functionalities that satisfy the process objectives and constraints, as well the desired sustainability features.

Screening for New Efficient and Sustainable-by-Design Solvents to Assist the Extractive Fermentation of Glucose to Bioethanol Fuels