(243b) Combination of Model Compound Studies with Property Prediction for the Upgrading of Conventional and Renewable Fuels

The combination of Quantitative Structure Property Relationships (QSPRs) with experimental studies using model compounds provides great promise for fuel upgrading. Through this approach, QSPR software is utilized to predict fuel properties of interest for model compounds as well as for any potential reaction products. Catalytic studies are performed in combination with QSPRs, attempting to maximize selectivity to products with the optimal fuel properties of interest. QSPRs provide the direction to which specific chemical bonds should be broken or formed to optimize fuel properties, while model compound studies relate the properties of the catalyst and reaction conditions to the selectivity towards specific products. The end result is a guided approach to catalyst design which maximizes knowledge gained, with a constant link to practical application through fuel property prediction. This methodology has a dual benefit. While practical advancement for fuel improvement is gained, fundamental knowledge is developed about relationships between molecules and specific catalysts.

This approach, which has been applied in the past for the upgrading of fuels from conventional resources, can be utilized to improve the properties of fuels from renewable resources. Several examples are cited for model compounds representative of bio-oil, such as furanic compounds and small oxygenates as they are reacted over Pd, Cu, and Cu-Pd alloys. The resulting compounds and their representative properties are then studied as a function of temperature, conversion, and particle size. This provides important insight as to how catalytic surface intermediates are related to fuel properties, and how to better tailor a catalyst to optimize fuel properties of interest.