Cellulose-hemicellulose interactions-a nanoscale view

A. Khodayari, Wim Thielemans, Ulrich Hirn, Aart van Vuure, David Seveno

Research output: Contribution to journalArticlepeer-review


In this work, we study interactions of five different hemicellulose models, i.e. Galactoglucomannan, O-Acetyl-Galactoglucomannan, Fuco-Galacto-Xyloglucan, 4-O-Methylglucuronoxylan, and 4-O-Methylglucuronoarabinoxylan, and their respective binding strength to cellulose nanocrystals by molecular dynamics simulations. Glucuronoarabinoxylan showed the highest free energy of binding, whereas Xyloglucan had the lowest interaction energies amongst the five models. We further performed simulated shear tests and concluded that failure mostly happens at the inter-molecular interaction level within the hemicellulose fraction, rather than at the interface with cellulose. The presence of water molecules seems to have a weakening effect on the interactions of hemicellulose and cellulose, taking up the available hydroxyl groups on the surface of the cellulose for hydrogen bonding. We believe that these studies can shed light on better understanding of plant cell walls, as well as providing evidence on variability of the structures of different plant sources for extractions, purification, and operation of biorefineries.

Original languageEnglish
Article number118364
JournalCarbohydrate Polymers
Publication statusPublished - 15 Oct 2021


  • Cellulose
  • Free energy of adsorption
  • Hemicellulose
  • Hemicellulose folding on cellulose
  • Hydration effect
  • Molecular dynamics simulations
  • Shear

ASJC Scopus subject areas

  • Materials Chemistry
  • Polymers and Plastics
  • Organic Chemistry


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