Understanding the interactions of cellulose with ionic liquids: a molecular dynamics study.

@article{Liu2010UnderstandingTI,
  title={Understanding the interactions of cellulose with ionic liquids: a molecular dynamics study.},
  author={Hanbin Liu and Kenneth L. Sale and Bradley M. Holmes and Blake A. Simmons and Seema Singh},
  journal={The journal of physical chemistry. B},
  year={2010},
  volume={114 12},
  pages={4293-301}
}
Ionic liquids (ILs) have recently been demonstrated to be highly effective solvents for the dissolution of cellulose and lignocellulosic biomass. To date, there is no definitive rationale for selecting ionic liquids that are capable of dissolving these biopolymers. In this work, an all-atom force field for the IL 1-ethyl-3-methylimidazolium acetate [C2mim][OAc] was developed and the behavior of cellulose in this IL was examined using molecular dynamics simulations of a series of (1-4) linked… CONTINUE READING