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.