Artículos de revistas
Supramolecular Interactions In Secondary Plant Cell Walls: Effect Of Lignin Chemical Composition Revealed With The Molecular Theory Of Solvation
Registro en:
Supramolecular Interactions In Secondary Plant Cell Walls: Effect Of Lignin Chemical Composition Revealed With The Molecular Theory Of Solvation. Amer Chemical Soc, v. 6, p. 206-211 JAN-2015.
1948-7185
WOS:000347513700033
10.1021/jz502298q
Autor
Silveira
Rodrigo L.; Stoyanov
Stanislav R.; Gusarov
Sergey; Skaf
Munir S.; Kovalenko
Andriy
Institución
Resumen
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Plant biomass recalcitrance, a major obstacle to achieving sustainable production of second generation biofiiels, arises mainly from the amorphous cell-wall matrix containing lignin and hemicellulose assembled into a complex supramolecular network that coats the cellulose fibrils. We employed the statistical-mechanical, 3D reference interaction site model with the Kovalenko-Hirata closure approximation (or 3D-RISM-KH molecular theory of solvation) to reveal the supramolecular interactions in this network and provide molecular-level insight into the effective lignin-lignin and lignin-hemicellulose thermodynamic interactions. We found that such interactions are hydrophobic and entropy-driven, and arise from the expelling of water from the mutual interaction surfaces. The molecular origin of these interactions is carbohydrate-pi and pi-pi stacking forces, whose strengths are dependent on the lignin chemical composition. Methoxy substituents in the phenyl groups of lignin promote substantial entropic stabilization of the ligno-hemicellulosic matrix. Our results provide a detailed molecular view of the fundamental interactions within the secondary plant cell walls that lead to recalcitrance. 6 1
206 211 National Institute for Nanotechnology University of Alberta Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) FAPESP [2013/08293-7, 2014/10448-1] CAPES [8663-11-4]