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Molecular simulation as a tool for studying lignin
Author(s) -
Sangha Amandeep K.,
Petridis Loukas,
Smith Jeremy C.,
Ziebell Angela,
Parks Jerry M.
Publication year - 2012
Publication title -
environmental progress and sustainable energy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.495
H-Index - 66
eISSN - 1944-7450
pISSN - 1944-7442
DOI - 10.1002/ep.10628
Subject(s) - lignin , biomass (ecology) , lignocellulosic biomass , biochemical engineering , biofuel , chemistry , microbiology and biotechnology , organic chemistry , engineering , biology , agronomy
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