Considering depleting fossil resources, biofuels offer great potential in ensuring future mobile propulsion. To this end, the Cluster of Excellence �Tailor-made Fuels from Biomass� at RWTH Aachen University investigates a holistic approach towards application-tailored biofuels by re-functionalizing biomass monomers. The multitude of possible organic fuel structures renders a solely experimental search strategy infeasible. Facing this challenge, a framework for model-based fuel identification has been elaborated. Complete coverage of the molecular space is achieved through a mathematically-rigorous generation of organic molecules. Model-based property screening relying on predictive structure-property-relationships is applied to reduce the quantity of molecules dramatically to a set of candidates predicted to exhibit optimal engine-relevant properties. Accounting for its major influence on synthesis efficiency, candidates are subsequently ranked regarding the similarity to available starting materials. Early stage process screening techniques are applied to the top-ranked candidates, determining key performance indicators of possible synthesis routes, and concluding the identification workflow.

Towards model-based identification of next generation biofuels: Aspects of product and process design

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.