Prediction and elucidation of cellulose solubility in ionic liquids under high pressure using all-atom molecular dynamics simulations
Kodai Kikuchi, Kazushi Fujimoto, Kazuyoshi Kaneko, Akio Shimizu, Tatsushi Matsuyama, Junichi Ida
TL;DR
This study shows how high pressure increases cellulose solubility in ionic liquids by altering molecular interactions and promoting chain dispersion.
Contribution
The paper reveals a dual mechanism of pressure-induced solubility enhancement through volumetric compression and conformational changes in cellulose.
Findings
Dissolution free energy decreases with increasing pressure, indicating higher solubility.
Pressure strengthens solute–solvent interactions and weakens cellulose–cellulose contacts.
Conformational changes in hydroxymethyl groups promote hydrogen bonding with anions.
Abstract
This study investigated the pressure dependence of cellulose solubility in a 60 wt% ionic-liquid mixture of 1-ethyl-3-methylimidazolium acetate and dimethyl sulfoxide ([EMIm][OAc]/DMSO) using all-atom molecular dynamics simulations conducted over a wide pressure range (P = 0.1–1000 MPa) at temperature T = 500 K. The dissolution free energy obtained via the umbrella sampling method (36 windows, 200 ns each) decreased monotonically as pressure increased, indicating that solubility enhanced at elevated pressures. The underlying molecular mechanism was elucidated by performing 100 ns NPT-MD simulations of a 36-chain cellulose system in 60 wt% [EMIm][OAc]/DMSO at each pressure. Analysis of the radial distribution functions, coordination numbers, interaction energies, chain dispersibility, hydrogen bond populations, and conformational transitions revealed a dual mechanism: (1)…
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Taxonomy
TopicsAdvanced Cellulose Research Studies · Ionic liquids properties and applications · Polymer Foaming and Composites