Solvent-Driven Preferential Association of Lignin with Regions of Crystalline Cellulose in Molecular Dynamics Simulation

Journal Article · Tue Jan 01 00:00:00 EST 2013 · Biomacromolecules

DOI:https://doi.org/10.1021/bm400442n· OSTI ID:1097504

Lindner, Benjamin ^[1]; Petridis, Loukas ^[1]; Schulz, Roland ^[1]; Smith, Jeremy C ^[1]

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1. ORNL

The precipitation of lignin onto cellulose after pretreatment of lignocellulosic biomass is an obstacle to economically viable cellulosic ethanol production. Here, 750 ns nonequilibrium molecular dynamics simulations are reported of a system of lignin and cellulose in aqueous solution. Lignin is found to strongly associate with itself and the cellulose. However, noncrystalline regions of cellulose are observed to have a lower tendency to associate with lignin than crystalline regions, and this is found to arise from stronger hydration of the noncrystalline chains. The results suggest that the recalcitrance of crystalline cellulose to hydrolysis arises not only from the inaccessibility of inner fibers but also due to the promotion of lignin adhesion.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
• Sponsoring Organization: USDOE Office of Science (SC); USDOE Laboratory Directed Research and Development (LDRD) Program
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1097504
• Journal Information: Biomacromolecules, Vol. 14, Issue 10; ISSN 1525--7797
• Country of Publication: United States
• Language: English