title: Solvent-driven preferential association of lignin with regions of crystalline cellulose in molecular dynamics simulation.
abstract: 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.
authors: UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory , 1 Bethel Valley Road, Building 6011, Oak Ridge, Tennessee 37830-6309, United States.
authors: Benjamin
authors: B
authors: Lindner
authors: Loukas
authors: L
authors: Petridis
authors: Roland
authors: R
authors: Schulz
authors: Jeremy C
authors: JC
authors: Smith
mesh_terms: D002482:Cellulose / Q000737:chemistry*; D003460:Crystallization; D008031:Lignin / Q000737:chemistry*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D012997:Solvents / Q000737:chemistry
chemical_list: D012997:Solvents; D002482:Cellulose; D008031:Lignin