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.