期刊
GREEN CHEMISTRY
卷 18, 期 5, 页码 1268-1277出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5gc01952d
关键词
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资金
- BioEnergy Science Center, a U.S. Department of Energy (DOE) Bioenergy Research Center - Office of Biological and Environmental Research in the DOE Office of Science
- Office of Science of the U.S. Department of Energy [DE-AC05-00OR22725]
- U.S. Department of Energy [DE-AC05-00OR22725]
- Department of Energy
The deconstruction of cellulose is an essential step in the production of ethanol from lignocellulosic biomass. However, the presence of lignin hinders this process. Recently, a novel cosolvent based biomass pretreatment method called CELF (Cosolvent Enhanced Lignocellulosic Fractionation) which employs tetrahydrofuran (THF) in a single phase mixture with water, was found to be highly effective at solubilizing and extracting lignin from lignocellulosic biomass and achieving high yields of fermentable sugars. Here, using all-atom molecular-dynamics simulation, we find that THF preferentially solvates lignin, and in doing so, shifts the equilibrium configurational distribution of the biopolymer from a crumpled globule to coil, independent of temperature. Whereas pure water is a bad solvent for lignin, the THF : water cosolvent acts as a theta solvent, in which solvent : lignin and lignin : lignin interactions are approximately equivalent in strength. Under these conditions, polymers do not aggregate, thus providing a mechanism for the observed lignin solubilization that facilitates unfettered access of celluloytic enzymes to cellulose.
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