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AIChE Fall 2010 Annual Meeting
Molecular simulation as a tool for studying lignin
Article first published online: 30 DEC 2011
DOI: 10.1002/ep.10628
Copyright © 2011 American Institute of Chemical Engineers (AIChE)
Additional Information
How to Cite
Sangha, A. K., Petridis, L., Smith, J. C., Ziebell, A. and Parks, J. M. (2012), Molecular simulation as a tool for studying lignin. Environ. Prog. Sustainable Energy, 31: 47–54. doi: 10.1002/ep.10628
Publication History
- Issue published online: 12 JAN 2012
- Article first published online: 30 DEC 2011
- Manuscript Accepted: 12 OCT 2011
- Manuscript Revised: 20 SEP 2011
- Manuscript Received: 1 APR 2011
Funded by
- Bioenergy Science Center
- United States Department of Energy Bioenergy Research Center
- Office of Biological and Environmental Research in the Department of Energy Office of Science
- Abstract
- Article
- References
- Cited By
Keywords:
- biomass;
- recalcitrance;
- quantum chemistry;
- molecular dynamics
Abstract
Lignocellulosic biomass provides a sustainable source of sugars for biofuel and biomaterial production. However, biomass resistance to degradation imposes difficulties for economical conversion of plant carbohydrates to fermentable sugars. One of the key contributors to recalcitrance is lignin. Understanding the properties of lignin macromolecules in the cell wall matrix is useful for manipulating biomass structure to generate more easily degradable biomass. Along with experimental techniques such as 2D-NMR and mass spectrometry, computational techniques can be useful for characterizing the structural and energetic properties of the biomass assembly and its individual constituents. Here, we provide a brief introduction to lignin, review some of the recent, relevant scientific literature, and give our perspectives on the role of molecular simulation in understanding lignin structure. © 2011 American Institute of Chemical Engineers Environ Prog, 2012