Molecular dynamics study of the mechanism of cellulose dissolution in the ionic liquid 1-n-butyl-3-methylimidazolium chloride

Zhiwei Liu, Richard C. Remsing, Preston B. Moore, Guillermo Moyna

Research output: Chapter in Book/Report/Conference proceedingConference contribution

11 Scopus citations

Abstract

N,N'-Dialkylimidazolium ionic liquids (ILs) show promise as non-derivatizing 'green' solvents for the dissolution and processing of cellulose. To better understand how these ILs solvate this and other polysaccharides at the molecular level, we have performed molecular dynamics (MD) simulations of neat 1-n-butyl-3-methylimidazolium chloride ([C 4mim]Cl) at 298, 313, 333, 343, 353, 363, and 373 K, as well as 5 and 10 wt% cellobiose solutions in [C 4mim]Cl at 363 K. Static, dynamic, and thermodynamic quantities have been derived from the collected data. Our findings agree well with experimental data from various sources. In particular, analysis of structural features and hydrogen bonding patterns between [C4mim]Cl and cellobiose are consistent with results from NMR relaxation studies which indicate that the IL Cl - ions interact with the carbohydrate OH groups in a ∼ 1:1 ratio.

Original languageEnglish (US)
Title of host publicationIonic Liquids IV Not Just Solvents Anymore
EditorsJohn Brennecke, Robin Rogers, Kenneth Seddon
Pages335-350
Number of pages16
StatePublished - 2007
Externally publishedYes

Publication series

NameACS Symposium Series
Volume975
ISSN (Print)0097-6156

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

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