Supramolecular interactions in secondary plant cell walls: effect of lignin chemical composition revealed with the molecular theory of solvation

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DOIResolve DOI: http://doi.org/10.1021/jz502298q
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TypeArticle
Journal titleThe Journal of Physical Chemistry Letters
ISSN1948-7185
Volume6
Issue1
Pages206211
Subject3D-RISM-KH molecular theory of solvation; biofuel; hemicellulose; hydrophobic interactions; plant biomass recalcitrance; solvation free energy
AbstractPlant biomass recalcitrance, a major obstacle to achieving sustainable production of second generation biofuels, 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−π and π–π 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.
Publication date
PublisherACS Publications
LanguageEnglish
AffiliationNational Institute for Nanotechnology; National Research Council Canada
Peer reviewedYes
NPARC number23001633
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Record identifier363f410d-68c9-4003-a98e-4f57ea53c267
Record created2017-03-13
Record modified2017-03-23
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