| Description |
1 online resource (20 pages) : color illustrations. |
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text txt rdacontent |
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computer c rdamedia |
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online resource cr rdacarrier |
| Series |
NREL/PR ; 2700-74305 |
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NREL/PR ; 2700-74305.
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| Note |
28th, 2019." |
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Presented at the ACS Fall 2019 National Meeting, 25-29 August 2019, San Diego, California. |
| Funding |
DE-AC36-08GO28308. |
| Note |
Description based on online resource; title from PDF title page (NREL, viewed on Aug. 28, 2020). |
| Summary |
Lignin and cellulose are found ubiquitously in plant cell walls, making them two of the most abundant biopolymers on Earth. In spite of their ubiquity, comparatively little is known quantitatively about their interactions within native biomass, and by extension how their interaction may play a role in biomaterials. The possible binding faces for lignin on crystalline cellulose I-ss and the heterogeneous chemistries found in native lignin typically preclude the isolation of specific interactions for quantitative comparison in the laboratory. In this study, we use molecular simulation to examine individual combinations of binding face and lignin chemistry to quantify lignin-cellulose interactions, including contributions from both specific hydrogen bonds and nonspecific van der Waals interactions. For all lignin chemistries simulated, the hydrophobic 200 face is the preferred for cellulose interactions. For hydrophilic crystalline faces, lignin is found to bind most effectively to the 110 face. The affinity between lignin and cellulose increases as additional lignin methoxy groups are added. These groups increase the lignin-cellulose contact area, increasing the binding affinity. These trends are extended to larger lignin polymers, where the relationships between lignin polymer size and binding affinity are quantified through biased simulation. In this case, the binding surface area between the lignin polymer and the cellulose surface dictates the interaction strength. |
| Subject |
Biomass energy.
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Lignocellulose.
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Lignocellulose -- Biodegradation.
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Bioénergie.
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Lignocellulose.
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Lignocellulose -- Biodégradation.
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Biomass energy
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Lignocellulose
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Lignocellulose -- Biodegradation
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| Indexed Term |
biomass |
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crystalline cellulose |
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lignin |
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lignin-cellulose interactions |
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polymer |
| Added Author |
Beckham, Gregg T., author.
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Crowley, Michael, author.
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National Renewable Energy Laboratory (U.S.), issuing body.
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| Standard No. |
1575196 OSTI ID |
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0000-0003-3139-6469 |
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0000-0002-3480-212X |
| Gpo Item No. |
0430-P-09 (online) |
| Sudoc No. |
E 9.22:NREL/PR 2700-74305 |
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