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Insight into Cellulose Dissolution with the Tetrabutylphosphonium Chloride-Water Mixture using Molecular Dynamics
Brad Crawford1, Ahmed E Ismail1
1Department of Chemical and Biomedical Engineering, West Virginia University, Morgantown, WV 26505, USA.
Polymers
|March 19, 2020
Summary
Ionic liquid tetrabutylphosphonium chloride (TBPCl)-water mixtures dissolve cellulose via a cooperative mechanism. Chloride anions initiate breakup, water delays reformation, and TBP cations separate strands.
Area of Science:
- Materials Science
- Computational Chemistry
- Polymer Chemistry
Background:
- Cellulose dissolution is crucial for biomass processing.
- Ionic liquids offer potential as effective cellulose solvents.
- Understanding dissolution mechanisms is key to optimizing solvent systems.
Purpose of the Study:
- To elucidate the mechanism of cellulose dissolution in tetrabutylphosphonium chloride (TBPCl)-water mixtures.
- To investigate the role of TBPCl components (Cl-, TBP+, water) in cellulose strand separation.
- To determine the effect of water concentration on cellulose dissolution efficiency.
Main Methods:
- All-atom molecular dynamics (MD) simulations were performed.
- Simulations covered TBPCl-water mixtures from 63.1 to 100 mol % water.
- Hydrogen bonding and pairwise energies were analyzed for cellulose bundles of varying sizes.
Main Results:
- A cooperative dissolution mechanism involving Cl-, TBP+, and water was identified.
- Chloride anions initiate cellulose bundle breakup.
- Water delays strand reformation, while TBP+ cations provide permanent separation.
- Favorable pairwise energies between TBP+ and cellulose strands contribute to dissolution.
- Dissolution efficiency decreases sharply with increasing water concentration.
Conclusions:
- TBPCl-water mixtures effectively dissolve cellulose through a synergistic action of ions and water.
- The interplay between hydrogen bonding and electrostatic interactions governs cellulose dissolution.
- Water concentration significantly impacts the hydrogen bonding dynamics and overall dissolution efficacy.
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