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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dehydration Pathways for Glucose and Cellobiose During Fast Pyrolysis
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Dehydration Pathways for Glucose and Cellobiose During Fast Pyrolysis

机译：快速热解期间葡萄糖和纤维生物糖的脱水途径

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摘要

A full understanding of all possible elementary reactions applicable to cellulose fast pyrolysis is key to developing a comprehensive kinetic model for fast pyrolysis of cellulose. Since water is an observed product of fast pyrolysis of cellulose, the energetics of the dehydration reactions of cellulose were explored computationally by using density functional theory. Glucose and cellobiose were selected as the cellulose model compounds. The four water loss mechanisms studied are Maccoll elimination, Pinacol ring contraction, cyclic Grob fragmentation, and alcohol condensation, some of which have not been considered previously in the literature. Levoglucosan formation via alcohol condensation has the lowest calculated free-energy barrier (50.4 kcal mol(-1)) for glucose dehydration. All other water loss reactions have calculated free-energy barriers greater than 60 kcal mol(-1). Cellobiose dehydration shows similar trends to those of glucose, suggesting that these reactions are applicable to glucooligosaccharides with higher degrees of polymerization. Secondary reactions of dehydrated glucose and dehydrated cellobiose via retro-Diels-Alder and aldol rearrangement mechanisms are also explored computationally.
机译：全面了解适用于纤维素快速热解的所有可能的基本反应是开发纤维素快速分解的综合动力学模型的关键。由于水是一种观察到的纤维素快速热解的产物，因此通过使用密度函数理论计算纤维素脱水反应的能量。选择葡萄糖和纤维二糖作为纤维素模型化合物。研究的四种水分损失机制是MACCOLL消除，PINACOL环收缩，环状GROB碎片和酒精缩合，其中一些尚未在文献中被认为。通过醇冷凝形成左葡聚糖形成具有最低计算的自由能屏障（50.4kcal摩尔（-1）），用于葡萄糖脱水。所有其他水损反应都计算出大于60kcal摩尔（-1）的自由能屏障。纤维二糖脱水显示出葡萄糖的趋势，表明这些反应适用于具有较高聚合程度的葡糖糖苷。通过复古 - 酰胺和脱水纤维化纤维和脱水纤维糖和铝醇重排机构的二次反应也是在计算上探索的。

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