Simulations reveal conformational changes of methylhydroxyl groups during dissolution of cellulose Iβ in ionic liquid 1-ethyl-3-methylimidazolium acetate.

@article{Liu2012SimulationsRC,
  title={Simulations reveal conformational changes of methylhydroxyl groups during dissolution of cellulose Iβ in ionic liquid 1-ethyl-3-methylimidazolium acetate.},
  author={Hanbin Liu and Gang Cheng and Michael S Kent and Vitalie Stavila and Blake A. Simmons and Kenneth L. Sale and Seema Singh},
  journal={The journal of physical chemistry. B},
  year={2012},
  volume={116 28},
  pages={8131-8}
}
In this work, we use molecular dynamics (MD) simulations to study the dissolution of microcrystalline cellulose in the ionic liquid 1-ethyl-3-methylimidazolium acetate (abbreviated as [C2mim][OAc]) at 20 wt % loading. The interactions of [C2mim][OAc] with the Iβ cellulose structure at 120 °C were studied. The results show that both the cation and the anion of [C2mim][OAc] penetrate into the cellulose Iβ crystal structure but that the anion in particular forms strong hydrogen bonds with… CONTINUE READING