title: Self-similar multiscale structure of lignin revealed by neutron scattering and molecular dynamics simulation.
abstract: Lignin, a major polymeric component of plant cell walls, forms aggregates in vivo and poses a barrier to cellulosic ethanol production. Here, neutron scattering experiments and molecular dynamics simulations reveal that lignin aggregates are characterized by a surface fractal dimension that is invariant under change of scale from ~1-1000 Å. The simulations also reveal extensive water penetration of the aggregates and heterogeneous chain dynamics corresponding to a rigid core with a fluid surface.
authors.affiliation: UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
authors.forename: Loukas
authors.initials: L
authors.lastname: Petridis
authors.forename: Sai Venkatesh
authors.initials: SV
authors.lastname: Pingali
authors.forename: Volker
authors.initials: V
authors.lastname: Urban
authors.forename: William T
authors.initials: WT
authors.lastname: Heller
authors.forename: Hugh M
authors.initials: HM
authors.lastname: O'Neill
authors.forename: Marcus
authors.initials: M
authors.lastname: Foston
authors.forename: Arthur
authors.initials: A
authors.lastname: Ragauskas
authors.forename: Jeremy C
authors.initials: JC
authors.lastname: Smith
mesh_terms: D002236:Carbohydrate Conformation; D008031:Lignin / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D033363:Neutron Diffraction; D053838:Scattering, Small Angle; D013499:Surface Properties; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water; D008031:Lignin