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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Supramolecular Interactions in Secondary Plant Cell Walls: Effect of Lignin Chemical Composition Revealed with the Molecular Theory of Solvation

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Autor(es):
Silveira, Rodrigo L. [1, 2] ; Stoyanov, Stanislav R. [1, 3, 4] ; Gusarov, Sergey [1] ; Skaf, Munir S. [2] ; Kovalenko, Andriy [1, 3]
Número total de Autores: 5
Afiliação do(s) autor(es):
[1] Natl Inst Nanotechnol, Edmonton, AB T6G 2M9 - Canada
[2] Univ Estadual Campinas, Inst Chem, BR-13083970 Sao Paulo - Brazil
[3] Univ Alberta, Dept Chem & Mat Engn, Edmonton, AB T6G 2V4 - Canada
[4] Univ Alberta, Dept Mech Engn, Edmonton, AB T6G 2G8 - Canada
Número total de Afiliações: 4
Tipo de documento: Artigo Científico
Fonte: Journal of Physical Chemistry Letters; v. 6, n. 1, p. 206-211, JAN 1 2015.
Citações Web of Science: 26
Resumo

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. (AU)

Processo FAPESP: 14/10448-1 - Aspectos moleculares da arquitetura de paredes celulares de plantas
Beneficiário:Rodrigo Leandro Silveira
Linha de fomento: Bolsas no Brasil - Pós-Doutorado
Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
Beneficiário:Munir Salomao Skaf
Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs