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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Silveira, Rodrigo L. [1, 2] ; Stoyanov, Stanislav R. [2, 3, 4] ; Gusarov, Sergey [2] ; Skaf, Munir S. [1] ; Kovalenko, Andriy [2, 3]
Total Authors: 5
[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
Total Affiliations: 4
Document type: Journal article
Source: Journal of Physical Chemistry Letters; v. 6, n. 1, p. 206-211, JAN 1 2015.
Web of Science Citations: 29

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)

FAPESP's process: 14/10448-1 - Molecular aspects of plant cell wall architecture
Grantee:Rodrigo Leandro Silveira
Support type: Scholarships in Brazil - Post-Doctorate
FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
Grantee:Munir Salomao Skaf
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC