Fast pyrolysis of renewable cellulosic biomass is considered an important step in producing carbon-neutral, drop-in transportation fuel. Many experimental and theoretical efforts have been made to understand the reaction mechanism forming levoglucosan. A variety of mechanisms have been proposed but none are perfect. Theoretical studies, based on a relatively small model, have been applied. However, two similar studies generate two different mechanisms. The similarity between these two studies is that both are based on cellobiose and the difference is only one considers the solvation effect. In this study, both solvation and size effects of theoretical models are considered and compared with previous studies. A hybrid QM/MM approach is used through Gaussian 09. M06 is used for the QM part and UFF is used for MM part. PCM model is used for the solvation. All calculations are performed using Gaussian 09.

Revisit of the reaction mechanism to form levoglucosan

247th National Meeting (2014)

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