Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.

Issue 5, 2012
Previous Article Next Article

A perspective on the modeling of biomass processing

Author affiliations


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

Back to tab navigation

Article information

13 Sep 2011
12 Dec 2011
First published
10 Jan 2012

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

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

Social activity

Search articles by author