Affordable Access

deepdyve-link
Publisher Website

Entropy drives the adsorption of xyloglucan to cellulose surfaces - A molecular dynamics study.

Authors
  • Kishani, Saina1
  • Benselfelt, Tobias1
  • Wågberg, Lars1
  • Wohlert, Jakob2
  • 1 Department of Fiber and Polymer Technology, KTH Royal Institute of Technology, SE-10044, Sweden; Wallenberg Wood Science Center, KTH Royal Institute of Technology, SE-10044, Sweden. , (Sweden)
  • 2 Department of Fiber and Polymer Technology, KTH Royal Institute of Technology, SE-10044, Sweden; Wallenberg Wood Science Center, KTH Royal Institute of Technology, SE-10044, Sweden. Electronic address: [email protected] , (Sweden)
Type
Published Article
Journal
Journal of Colloid and Interface Science
Publisher
Elsevier
Publication Date
Apr 15, 2021
Volume
588
Pages
485–493
Identifiers
DOI: 10.1016/j.jcis.2020.12.113
PMID: 33429345
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

The adsorption of nonionic polymers to cellulose is of large importance both in the plant cell wall during synthesis and for the development of sustainable materials from wood. Here, the thermodynamics of adsorption of the polysaccharide xyloglucan (XG) to both native and chemically modified cellulose with carboxyl groups was investigated using molecular dynamics simulations. The free energy of adsorption was calculated as the potential of mean force between an XG oligomer and model cellulose surfaces in a range of temperatures from 298 K to 360 K. It was found that the adsorption near room temperature is an endothermic process dominated by the entropy of released interfacial water molecules. This was corroborated by quantitative assessment of the absolute entropy per water molecule both at the interface and in the bulk. In the case of native cellulose, the adsorption became exothermic at higher temperatures, while the relatively strong interactions between water and the charged groups of the oxidized cellulose impede such a transition. The results also indicate that the extraction of strongly associated hemicelluloses would be facilitated by low temperature. Copyright © 2021 The Authors. Published by Elsevier Inc. All rights reserved.

Report this publication

Statistics

Seen <100 times