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

社会认同可持续发展的原则，因此，要求工业减少、回收和再利用他们生产的产品。用可再生原料替代石油是减少其环境足迹的另一种策略。加拿大广阔的森林构成了世界上最大和未开发的生物质供应之一。而不是从这种木质纤维素生产乙醇，特种化学品，单体和药品代表了10倍的增值。该项目的长期愿景是在满足联合国可持续发展目标的气固催化反应器中从生物质中合成平台化学品。目前面临的挑战是识别和合成选择性催化剂，并建立基本的流体动力学，使非挥发性有机化合物雾化到反应器中。这里的目标是开发一种生产聚呋喃酸酯（PEF）的工艺，这是一种从己糖中提取的新型生物聚合物，以取代市场价值250亿美元的聚对苯二甲酸乙二醇酯（PET/聚酯）。PEF的透气性比PET低8倍，机械强度比PET高5倍，因此塑料瓶的重量可能轻5倍，满足社会对减少的需求。它也是100%可回收的。尽管有这些奇妙的特性，PEF的商业化受到成本和杂质的阻碍，使其呈现黄色色调。消费者不愿意支付额外的费用，也拒绝饮用看起来很脏的塑料瓶。当己糖在液相中反应时，就会形成人蛋白——有机大分子，从而产生颜色。与液相相比，气相工艺消除了人力和资本成本。本课程有助于对流化床注射和非挥发性化合物催化的基本理解。三个主题都将计算方法与实验测量相结合：开发一种选择性催化剂，将羟甲基糠醛转化为呋喃二甲酰。与识别活性金属和金属氧化物一起，催化剂必须坚固，以承受流化床中固有的机械力。最终目标是设计一种催化剂，一步将果糖氧化脱水为DFF。博士将应用密度泛函理论指导筛选过程并建立动力学模型。2. 将计算流体力学与流化床流体力学测量相结合，以表征喷撒器尖端的传热传质。喷雾雾化通过喷淋器产生微米大小的液滴，但如果喷淋器太大则会形成堵塞和结块。第二名博士生将比较和制定非挥发性有机化合物的放大标准。用计算流体力学-离散元法模拟反应器中每个粒子（百万）的运动轨迹，并将计算得到的气固接触量与气体停留时间分布进行比较。在这里，我们得出了从1克扩大到100吨的标准。

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.