ma7b01138_si_001.pdf (2.96 MB)
Solvated Structure of Cellulose in a Phosphonate-Based Ionic Liquid
journal contribution
posted on 2017-08-17, 21:32 authored by Kazu Hirosawa, Kenta Fujii, Kei Hashimoto, Mitsuhiro ShibayamaWe investigated the solvated structure
of cellulose in a phosphonate-based
ionic liquid (IL) solution utilizing scattering experiments and all-atom
molecular dynamics (MD) simulations. Based on the high-energy X-ray
total scattering experiment and MD simulations, a predominant interaction
between cellulose and the IL was established, i.e., hydrogen bonding
between the IL anion species and hydroxyl groups of cellulose. In
addition, it was found that intramolecular hydrogen bonds existed
within cellulose molecules, even when dissolved in the IL. Furthermore,
the conformation of cellulose chains in the IL was investigated by
a small-angle X-ray scattering experiment. As a result, it was found
that cellulose molecules were dispersed at the molecular level and
existed as rigid-rod-like polymers because of the intramolecular hydrogen
bonds within the cellulose molecules. In dynamic light scattering
experiments, a speckle pattern was observed for concentrated cellulose
solutions. This indicated the existence of a physical-gel-like frozen
inhomogeneity.