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Oxygenated species obtained from the selective chemo-catalytic refunctionalization of lignocellulosic materials and rationally formulated mixtures thereof can be tailored to the needs of advanced internal combustion engine concepts like low temperature compression-ignition or highly boosted spark-ignition combustion. In the present contribution, we present a framework for model-based formulation of biofuel blends with tailored properties by considering the fuel’s molecular composition as the fundamental design degree of freedom. To this end, optimization-based reaction pathway screening is combined with mathematical fuel property prediction by means of structural group contribution and quantitative structure–property relationship modeling in order to formulate and solve an integrated product and pathway design problem. The model-based approach is envisioned (i) to guide fundamental experimental investigations of the combustion behavior of blended biofuels toward the most favorable mixtures and (ii) to ide...

Model-Based Formulation of Biofuel Blends by Simultaneous Product and Pathway Design