Model-Based Design of Tailor-Made Biofuels

Oxygenates derived through the selective catalytic refunctionalization of carbohydrates of lignocellulosic biomass can be tailored to exhibit desired physicochemical fuel properties that unlock the full potential of advanced internal combustion engines. Considering the fuel’s molecular structure to be a design degree of freedom, we present a framework for model-based fuel design that is envisioned to guide experimental investigation toward the most promising molecular entities. Following a generate-and-test approach to computer-aided molecular design, a novel rule-based generator of molecular structures is introduced to refunctionalize and join molecular graphs of predefined biobased intermediates in an attempt to resemble carbon- and energy-efficient biofuel synthesis. Computational property prediction is employed to virtually screen the generated structures with regard to key physicochemical fuel properties, e.g., the derived cetane number or fuel volatility. Two case studies are dedicated to the identification of biofuel components for use in (i) spark-ignition and (ii) compression-ignition engines.