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Issue 5, 2012
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A perspective on the modeling of biomass processing

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Abstract

In this perspective, the state of the art in modeling of biomass processing to produce fuels and chemicals is reviewed, and the potential impact of modeling, along with the computational challenges, is presented. First, we discuss metal catalyzed chemistry, such as hydrogenation, hydrodeoxygenation, and reforming in vapor/solid reactions. Density functional theory (DFT) and microkinetic modeling of ethylene glycol and glycerol are reviewed and recent progress and challenges in modeling of unsaturated aldehydes and furans are discussed. A computational engine is presented that enables computer-based high throughput screening to derive performance maps and identify optimal catalysts. Condensed-phase processes are then covered with emphasis on solvent effects (e.g., solvation of biomass molecules, participation of solvent in the chemistry), thermodynamic properties, and separations. The conversion of fructose to 5-hydroxymethylfurfural (HMF) is taken as a prototype case of this class of processes. Finally, an outlook is provided.

Graphical abstract: A perspective on the modeling of biomass processing

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Article information


Submitted
13 Sep 2011
Accepted
12 Dec 2011
First published
10 Jan 2012

Energy Environ. Sci., 2012,5, 6703-6716
Article type
Perspective

A perspective on the modeling of biomass processing

N. Guo, S. Caratzoulas, D. J. Doren, S. I. Sandler and D. G. Vlachos, Energy Environ. Sci., 2012, 5, 6703
DOI: 10.1039/C2EE02663E

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