, Volume 21, Issue 2, pp 897–908 | Cite as

Diversity of potential hydrogen bonds in cellulose I revealed by molecular dynamics simulation

  • Pan Chen
  • Yoshiharu Nishiyama
  • Jean-Luc Putaux
  • Karim Mazeau
Original Paper


We have performed molecular dynamics calculations using a revised version of the Gromos56Acarbo force field to understand the consequences of the different potential hydrogen bonding patterns on the structural stability and thermal behavior of the Iα and Iβ forms of native cellulose. For each allomorph, we considered three patterns of hydrogen bonds: two patterns obtained from neutron diffraction data refinement and a regular mixture of the two. Upon annealing, the hydrogen bonding schemes of cellulose Iβ, irrespective of the starting structure, re-arranged into the main hydrogen bond pattern experimentally observed (pattern A). On the other hand, the Iα structures, irrespective of the starting hydrogen bonding pattern, converged to a non-experimental structure where the adjacent chains are shifted along the chain direction by 0.12 nm in the hydrogen-bonded plane, and the hydroxymethyl group conformation alternates between gt and tg along the chain. The exotic structure in Iα might be a consequence of a deficiency in force field parameters and/or potential molecular arrangement in less crystalline cellulose.


Cellulose allomorphs Hydrogen bonds Molecular dynamics Crystal structure Temperature effect Phase transition 

Supplementary material

10570_2013_53_MOESM1_ESM.docx (960 kb)
Supplementary material 1 (DOCX 960 kb)


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Copyright information

© Springer Science+Business Media Dordrecht 2013

Authors and Affiliations

  • Pan Chen
    • 1
  • Yoshiharu Nishiyama
    • 1
  • Jean-Luc Putaux
    • 1
  • Karim Mazeau
    • 1
  1. 1.Centre de Recherches Sur Les Macromolécules Végétales (CERMAV-CNRS)Grenoble Cedex 9France

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