A coarse-grain force-field for xylan and its interaction with cellulose

被引：21

作者：

Li, Liang ^{[1
]}

Perre, Patrick ^{[2
]}

Frank, Xavier ^{[3
]}

Mazeau, Karim ^{[4
,5
]}

机构：

[1] AgroParisTech ENGREF, LERFoB, F-54000 Nancy, France

[2] Ecole Cent Paris, LGPM, F-92290 Chatenay Malabry, France

[3] Univ Montpellier 2, CIRAD, IATE INRA, Montpellier SupAgro, F-34000 Montpellier, France

[4] Univ Grenoble Alpes, CERMAV, F-38000 Grenoble, France

[5] CNRS, CERMAV, F-38000 Grenoble, France

来源：

CARBOHYDRATE POLYMERS | 2015年 / 127卷

关键词：

Xylan; Cellulose; Adsorption; Interaction; Composite; Molecular dynamics; Coarse grain; MOLECULAR-DYNAMICS SIMULATIONS; CELL-WALL POLYSACCHARIDES; MECHANICAL-PROPERTIES; ENZYMATIC-HYDROLYSIS; ARABINOXYLAN FILMS; NATIVE CELLULOSE; X-RAY; MODEL; CRYSTALLINE; SURFACE;

D O I：

10.1016/j.carbpol.2015.04.003

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

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 (1 1 0) surface of crystalline cellulose. The CG model, which was extended to the (1 0 0) 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. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：438 / 450

页数：13

共 85 条

[1] Mesoscale mechanics of wood cell walls under axial strain [J].