Campus Units

Chemistry, Ames Laboratory

Document Type

Book Chapter

Publication Version

Published Version

Publication Date

12-2010

Journal or Book Title

Computational Modeling in Lignocellulosic Biofuel Production

Issue

Chapter 9

First Page

179

Last Page

199

DOI

10.1021/bk-2010-1052.ch009

Abstract

The recently developed homodesmotic hierarchy for hydrocarbons is extended to include oxygen so that accurate thermochemical quantities for sugars and sugar polymers may be computed with relatively small computational cost. In particular, the method will allow for the determination of heats of formation, which can be used to determine bond strengths important in the decomposition of sugars in, for example, the pyrolysis of biomass. This chapter includes a brief review of the current methodology for calculating thermodynamic properties using electronic structure methods and a description of the proposed extensions. Preliminary results using the lowest members of the hierarchy give a standard heat of formation value of β-D-glucopyranose-gg to be approximately 250 to 260 kcal/mol. These results are promising, and future work will include the calculation of highly accurate building blocks on which this method is based.

Comments

Reprinted (adapted) with permission from Computational Modeling in Lignocellulosic Biofuel Production, Chapter 9 (ACS Symposium Series 152) (2010): 179, doi:10.1021/bk-2010-1052.ch009. Copyright 2010 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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