The cellulose/lignin assembly assessed by molecular modeling. Part 2 : Seeking for evidence of organization of lignin molecules at the interface with cellulose
We have extended our previous computational investigation of the cellulose lignin assembly by considering more complex systems. Surface coverage of cellulose, structural parameters such as molecular mass and structural features of the lignin models and the presence of an explicit hydrated environmen...
| Veröffentlicht in: | Plant physiology and biochemistry : PPB. - 1991. - 43(2005), 3 vom: 15. März, Seite 277-86 |
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| Format: | Aufsatz |
| Sprache: | English |
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2005
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| Zugriff auf das übergeordnete Werk: | Plant physiology and biochemistry : PPB |
| Schlagworte: | Journal Article Cellulose 9004-34-6 Lignin 9005-53-2 |
| Zusammenfassung: | We have extended our previous computational investigation of the cellulose lignin assembly by considering more complex systems. Surface coverage of cellulose, structural parameters such as molecular mass and structural features of the lignin models and the presence of an explicit hydrated environment have been taken into account to examine their influence on the associative interactions between cellulose and lignin. To this end, different lignin molecular models, from beta-O-4 dimers up to a 20-units oligomer, were considered. Independently of the system studied, the key feature of the adsorption is globally preserved: aromatic rings of lignin adopt a preferential parallel orientation relative to the cellulose surface. Such structural order appears to be limited to the first shell of lignin units adsorbed on the cellulose. The pre-organization of the lignin monolayer at the surface of cellulose is not significantly changed at the interface with water. However, adsorption significantly depends on the molecular mass and the structure of lignin. The structural order is significantly hindered by the presence of branching or some particular inter-units linkages in the structure of lignin. Such results rationalize the apparent contradiction between the available experimental results |
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| Beschreibung: | Date Completed 25.07.2005 Date Revised 30.09.2020 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 0981-9428 |