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01-04-2012 | Issue 2/2012

Cellulose 2/2012

The molecular basis of the adsorption of xylans on cellulose surface

Journal:
Cellulose > Issue 2/2012
Authors:
Karim Mazeau, Landry Charlier
Important notes
K. Mazeau and L. Charlier—Affiliated with Université Joseph Fourier Grenoble 1, and member of the Institut de Chimie Moléculaire de Grenoble.

Abstract

In order to model the adsorption of xylan on cellulose, we have simulated, at the atomic level, the gas phase adsorption of small xylan fragments having 5 skeletal β (1 → 4) xylosyl residues (X5), using molecular dynamics simulations. A first regime was considered, corresponding to a low surface coverage, with the adsorption of isolated X5 in various initial orientations. In this regime, the simulation indicated that X5 moved toward extended conformations, some of them being helical, with the possibility of either 21 or left-handed 31 helices. During the simulation, the X5 fragments became preferentially oriented, parallel or anti parallel with respect to the cellulose chain axis. Substitution of the X5 backbone by either GlcA and/or Araf side chains had no major influence on either the conformation or the efficiency of the interaction. However, the presence of side chains favored orientations of the X5 backbone inclined with respect to the cellulose chain axis. In a second regime corresponding to monolayer coverage, the geometrical features of the adsorption of the xylan fragments on cellulose was roughly the same as that in the individual coverage situation. In this case, the monolayer became equilibrated at 0.14 g of xylan fragments for each g of cellulose, a figure that compared favourably with the values obtained in experimental adsorption of xylan on bacterial cellulose.

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