Prediction of thermal decomposition of biomass using reaction MD

John W. Daily, Adri C.T. Van Duin, W. A. Goddard

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Reactive molecular dynamics was used to explore the thermal decomposition of several biomass model compounds. We used ReaxFF methodology developed by the Goddard group at Cal Tech [van Duin et al. 2001; Strachan et al., 2005; Chenoweth et al., 2008]. It is a general bond-order-dependent potential in which van der Waals and Coulomb forces are included from the beginning. The parameters are obtained from QM calculations and the most recent version is parameterized for CHNO systems, as is necessary to explore biomass reactions. Calculations have been carried out for compounds representative of cellulose (glyceraldehyde, β-D-glucopyanose, β-cellobiose, cellulose I), hemi-cellulose (β-D-xylofuranose, D-mannopyanose), and lignin (methoxybenzene, ethoxybenzene, phenethyl phenyl ether.) In all cases the predicted primary products are those observed experimentally or suspected from bond strength and or transition state analysis.

Original languageEnglish (US)
Title of host publicationAmerican Chemical Society - 237th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers
StatePublished - Dec 1 2009
Event237th National Meeting and Exposition of the American Chemical Society, ACS 2009 - Salt Lake City, UT, United States
Duration: Mar 22 2009Mar 26 2009

Publication series

NameACS National Meeting Book of Abstracts
ISSN (Print)0065-7727

Other

Other237th National Meeting and Exposition of the American Chemical Society, ACS 2009
CountryUnited States
CitySalt Lake City, UT
Period3/22/093/26/09

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All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Daily, J. W., Van Duin, A. C. T., & Goddard, W. A. (2009). Prediction of thermal decomposition of biomass using reaction MD. In American Chemical Society - 237th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers (ACS National Meeting Book of Abstracts).