| Download | - View final version: Supramolecular interactions in secondary plant cell walls: effect of lignin chemical composition revealed with the molecular theory of solvation (PDF, 969 KiB)
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| DOI | Resolve DOI: https://doi.org/10.1021/jz502298q |
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| Author | Search for: Silveira, Rodrigo L.1; Search for: Stoyanov, Stanislav R.1; Search for: Gusarov, Sergey1; Search for: Skaf, Munir S.; Search for: Kovalenko, Andriy1 |
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| Affiliation | - National Research Council of Canada. National Institute for Nanotechnology
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| Format | Text, Article |
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| Subject | 3D-RISM-KH molecular theory of solvation; biofuel; hemicellulose; hydrophobic interactions; plant biomass recalcitrance; solvation free energy |
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| Abstract | Plant 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. |
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| Publication date | 2014-12-23 |
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| Publisher | ACS Publications |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 23001633 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 363f410d-68c9-4003-a98e-4f57ea53c267 |
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| Record created | 2017-03-13 |
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| Record modified | 2020-05-30 |
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