(709g) Understanding Cellulose Solubility in Quaternary Onium Salt/Water/Urea Mixtures
AIChE Annual Meeting
Thursday, November 1, 2018 - 5:00pm to 5:15pm
In this work, we use molecular dynamics simulations to study the effect of urea and water concentrations on cellulose dissolution in quaternary onium salts. Varying proportions of salt, water and urea were studied over the entire composition range to first elucidate the role that these had on the bulk properties of the solvent including solvent structure, transport properties and hydrogen bonding ability. Additionally, selected compositions of the solvent mixtures spanning both inside and outside of the dissolution range were simulated and the thermodynamics, solution state and properties of the interface analyzed. Through this we provide a deeper understanding of the molecular driving forces of dissolution and the enhancing role of urea in this process.