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

社会赞同可持续发展的原则，因此，要求工业减少，回收和再利用他们制造的产品。用可再生原料替代石油是减少其环境足迹的另一项战略。加拿大广阔的森林是世界上最大的、开发不足的生物质供应地之一。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倍的附加值。该计划的长期愿景是在气固催化反应器中从生物质合成平台化学品，以满足联合国可持续发展目标。挑战在于识别和合成选择性催化剂，并建立将非挥发性有机化合物引入反应器的基本流体力学。 这里的目标是开发一种制造聚呋喃二甲酸乙二醇酯（PEF）的方法，这是一种衍生自己糖的新型生物聚合物，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，机械强度高5倍，因此塑料瓶可能轻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，但PEF的商业化受到成本和杂质的阻碍，这些杂质使其呈黄色。消费者不愿意支付额外的费用，也拒绝用看起来很脏的塑料瓶喝酒。胡敏素-有机大分子-形成时，己糖在液相反应，这导致颜色。气相工艺消除了胡敏素，与液相工艺相比，资本成本更低。该计划有助于对流化床喷射和非挥发性化合物催化的基本理解。每一个联合收割机的三个主题结合计算方法与实验测量：1。开发了一种选择性催化剂，用于将羟甲基糠醛转化为PEF单体二甲酰基呋喃。除了识别活性金属和金属氧化物外，催化剂还必须坚固耐用，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，一步将果糖氧化成DFF。博士将应用密度泛函理论来指导筛选过程并开发动力学模型。2.将计算流体动力学与流化床流体动力学测量相结合，以表征分布器尖端的传热和传质。通过分布器的喷雾雾化产生微米尺寸的液滴，但是如果它们太大则形成分布器堵塞和附聚物。第二个博士生将比较和开发非挥发性有机化合物3的放大标准。采用计算流体力学-离散元法模拟反应器中每一个颗粒（百万个）的运动轨迹，比较计算得到的气固接触与气相停留时间分布。在这里，我们推导出从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.