June 2011

Journal

Self-similar multiscale structure of lignin revealed by neutron scattering and molecular dynamics simulation

By:
Petridis, Loukas ; Pingali, Sai Venkatesh ; Urban, Volker S; Heller, William T; O'Neill, Hugh M; Foston, Marcus B; Ragauskas, Arthur J; Smith, Jeremy C
Journal Name:
Physical Review E
Page Number:
061911
Volume:
83
Issue Number:
N/A
Publication Date:
June 2011

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 A. The simulations also reveal extensive water penetration of the aggregates and heterogeneous chain dynamics corresponding to a rigid core with a fluid surface.