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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Li, Liang Pérré, Patrick Frank, Xavier Mazeau, Karim |
| Description | Country affiliation: France Author Affiliation: Li L ( LERFoB, AgroParisTech ENGREF, 14 Rue Girardet, 54000 Nancy, France.); Pérré P ( LGPM, Ecole Centrale Paris, Grande Voie des Vignes, 92290 Châtenay-Malabry, France.); Frank X ( IATE INRA, CIRAD, Université Montpellier 2, Montpellier SupAgro, 2 Place Pierre Viala, 34000 Montpellier, France.); Mazeau K ( Univ. Grenoble Alpes, CERMAV, F-38000 Grenoble, France) |
| Abstract | We have built a coarse-grain (CG) model describing xylan and its interaction with crystalline cellulose surfaces. Each xylosyl or glucosyl unit was represented by a single grain. Our calculations rely on force-field parameters adapted from the atomistic description of short xylan fragments and their adsorption on cellulose. This CG model was first validated for xylan chains both isolated and in the bulk where a good match was found with its atomistic counterpart as well as with experimental measurements. A similar agreement was also found when short xylan fragments were adsorbed on the (110) surface of crystalline cellulose. The CG model, which was extended to the (100) and (1-10) surfaces, revealed that the adsorbed xylan, which was essentially extended in the atomistic situation, could also adopt coiled structures, especially when laying on the hydrophobic cellulose surfaces. |
| File Format | HTM / HTML |
| ISSN | 01448617 |
| Journal | Carbohydrate Polymers |
| Volume Number | 127 |
| e-ISSN | 18791344 |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-01-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Biochemistry__semicolon__materials Discipline Science Cellulose Chemistry Xylans Adsorption Molecular Dynamics Simulation Surface Properties Journal Article Research Support, Non-u.s. Gov't |
| Content Type | Text |
| Resource Type | Article |
| Subject | Organic Chemistry Materials Chemistry Polymers and Plastics |
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