| Texto completo | |
| Autor(es): |
Silveira, Rodrigo L.
[1, 2]
;
Stoyanov, Stanislav R.
[2, 3, 4]
;
Gusarov, Sergey
[2]
;
Skaf, Munir S.
[1]
;
Kovalenko, Andriy
[2, 3]
Número total de Autores: 5
|
| Afiliação do(s) autor(es): | [1] Univ Estadual Campinas, Inst Chem, BR-13083970 Sao Paulo - Brazil
[2] Natl Inst Nanotechnol, Edmonton, AB T6G 2M9 - Canada
[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: | 28 |
| 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: | 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais |
| Beneficiário: | Munir Salomao Skaf |
| Modalidade de apoio: | Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs |
| Processo FAPESP: | 14/10448-1 - Aspectos moleculares da arquitetura de paredes celulares de plantas |
| Beneficiário: | Rodrigo Leandro Silveira |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |