Automated generation and optimal selection of biofuel-gasoline blends and their synthesis routes

Biomass can be converted into a plethora of compounds through different chemical transformations, thus leading to a complex network of possible synthesis steps. In this work, we propose a novel strategy that simultaneously identifies (a) the most desirable biomass-derived products for an application of interest and (b) the corresponding synthesis routes. The strategy consists of i) constructing an exhaustive network of reactions consistent with an input set of chemistry rules and ii) using the network information to formulate and solve an optimization problem that yields an optimal product distribution and the sequence of reactions that synthesize them. We use this strategy to identify potential renewable oxygenates and hydrocarbons obtained from heterogeneous catalysis of biomass that can be blended with gasoline to satisfy ASTM specifications. Multiple objectives (energy loss, catalyst requirement, and absolute heat duty) are considered, and multiple alternative solutions are found in each case. We identified that both oxygenates and hydrocarbons are components of optimal blends for the energy loss objective, but the other two objectives produce only oxygenates. The proposed strategy is flexible enough to be applicable for any problem involving concurrent product and chemistry selection.