Gas phase activation of monosaccharides and 5-hydroxymethylfurfural to 2,5 diformylfuran a PEF monomer

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Society endorses the principles of sustainable development, and, as such, requires industry to reduce, recycle, and reuse products they manufacture. Substituting petroleum with renewable feedstocks is an additional strategy to decrease their environmental footprint. Canada's vast forests constitute one of the largest and under-exploited supplies of biomass in the world. Rather than producing ethanol from this lignocellulose, specialty chemicals, monomers, and pharmaceuticals represent a 10 X value-add. The long term vision of this program is to synthesize platform chemicals from biomass in gas-solids catalytic reactors that satisfy the UN Sustainability Goals. The challenges are to identify and synthesize selective catalysts and establish the fundamental hydrodynamics to atomize non-volatile organic compounds into reactors. Here the objective is to develop a process to manufacture polyethylene furanoate (PEF), a new biopolymer derived from hexoses, to  replace polyethylene terephthalate (PET/polyester) that has a market value of 25 billion$. PEF's permeability is 8 times lower than PET and its mechanical strength is 5 times higher so plastic bottle is potentially 5 times lighter, which meets society's demand to reduce. It is also 100% recyclable. Despite these fantastic properties, PEF commercialization is hampered by cost and impurities that give it a yellow hue. Consumers are unwilling to pay extra and refuse to drink from dirty looking plastic bottles. Humins - organic macromolecules - form when hexoses react in the liquid phase and this causes the colour. Gas phase processes eliminate humins and capital costs are lower compared to the liquid phase. This program contributes to a fundamental understanding of fluidized bed injection and catalysis of non-volatile compounds. Each of the three themes combine computational methods with experimental measurements: 1. Develop a selective catalyst to convert hydroxymethyl furfural to diformyl furan a PEF monomer. Together with identifying active metals and metal oxides, the catalyst must be robust to withstand the mechanical forces inherent in fluidized beds. The ultimate goal will be to design a catalyst to oxydehydrate fructose to DFF in one step. A PhD will apply Density Functional Theory to guide the screening process and develop a kinetic model. 2. Couple computational fluid dynamics with fluidized bed hydrodynamic measurements to characterize the heat and mass transfer at the sparger tip. Spray atomization through the sparger produces micron sized droplets, but the sparger plugs and agglomerates form if they are too big. The second PhD student will compare and develop scale-up criteria for non-volatile organic compounds 3. Simulate the trajectory of every particle in the reactor (millions) by computational fluid dynamics-discrete element method and compare the calculated gas-solids contacting with the gas residence time distribution. Here, we derive criteria to scale-up from 1 g to 100 tonne.