Fibre Chemistry

, Volume 39, Issue 2, pp 153–158 | Cite as

Study of dissolution of cellulose in ionic liquids by computer modeling

  • N. P. Novoselov
  • E. S. Sashina
  • V. E. Petrenko
  • M. Zaborsky


Computer modeling of the geometry and electronic structure of the solvent and its complexes with water and cellobiose allowed: explaining the decrease in the dissolving power of an ionic liquid in the presence of water using data on the electronic structure of the molecules; determining the overall mechanism of solvation of cellulose by ionic liquids and other organic solvents; calculating the change in the energy information of a solvate complex of the elementary cellulose unit with 1-butyl-3-methylimidazolium chloride, which was-20.64 kcal/mole.


Cellulose Ionic Liquid Cellobiose NMMO Solvate Complex 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer Science+Business Media, Inc. 2007

Authors and Affiliations

  • N. P. Novoselov
    • 1
  • E. S. Sashina
    • 1
  • V. E. Petrenko
    • 2
  • M. Zaborsky
    • 3
  1. 1.St. Petersburg State University of Technology and DesignRussia
  2. 2.Institute of Chemistry of SolutionsRussian Academy of SciencesIvanovo
  3. 3.Polytechnical UniversityLodzPoland

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