Molecular and Kinetic Modeling of Levoglucosan Pyrolysis

Mark R. Nimlos, Eun Jae Shin, Alex L. Brown, Robert J. Evans, John W. Daily

Research output: Contribution to conferencePaperpeer-review

1 Scopus Citations


Because of the importance of biomass pyrolysis, much needs to be learned about the chemical mechanisms of these processes. An understanding of this chemistry will lead to improvements in biomass-based processes, an appreciation of the environmental impact of forest fires and the factors controlling the composition of cigarette smoke. We have used molecular modeling and kinetic modeling techniques to investigate the pyrolysis of levoglucosan, an important product of cellulose pyrolysis. We have calculated the energies of products of concerted elimination reactions using density functional theory (B3LYP) and used estimated kinetic parameters to investigate the possible role of these reactions. Our modeling results qualitatively agree with the results of earlier mass spectrometric measurements.

Original languageAmerican English
Number of pages3
StatePublished - Mar 2001
EventAmerican Chemical Society (ACS) Division of Fuel Chemistry 221st National Meeting - San Diego, California
Duration: 1 Apr 20015 Apr 2001


ConferenceAmerican Chemical Society (ACS) Division of Fuel Chemistry 221st National Meeting
CitySan Diego, California

NREL Publication Number

  • NREL/CP-512-31098


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