title: A coarse-grain force-field for xylan and its interaction with cellulose.
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.
authors.affiliation: LERFoB, AgroParisTech ENGREF, 14 Rue Girardet, 54000 Nancy, France.
authors.forename: Liang
authors.initials: L
authors.lastname: Li
authors.affiliation: LGPM, Ecole Centrale Paris, Grande Voie des Vignes, 92290 Châtenay-Malabry, France.
authors.forename: Patrick
authors.initials: P
authors.lastname: Pérré
authors.affiliation: IATE INRA, CIRAD, Université Montpellier 2, Montpellier SupAgro, 2 Place Pierre Viala, 34000 Montpellier, France.
authors.forename: Xavier
authors.initials: X
authors.lastname: Frank
authors.affiliation: Univ. Grenoble Alpes, CERMAV, F-38000 Grenoble, France; CNRS, CERMAV, F-38000 Grenoble, France. Electronic address: karim.mazeau@cermav.cnrs.fr.
authors.forename: Karim
authors.initials: K
authors.lastname: Mazeau
mesh_terms: D000327:Adsorption; D002482:Cellulose / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D013499:Surface Properties; D014990:Xylans / Q000737:chemistry*
chemical_list: D014990:Xylans; D002482:Cellulose
keywords: Adsorption; Cellulose; Coarse grain; Composite; Interaction; Molecular dynamics; Xylan