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Simulation of Cellulose Solvated in Ionic Liquids

by Barmak Mostofian

Efficient dissolution of cellulose containing materials in order to render them more accessible for hydrolyzing enzymes is key to an economical and sustainable biofuel production process. Depending on the solute’s source and the desired modification or functionalization, different types of solvents are employed, which are traditionally categorized based on whether they are aqueous or non-aqueous and derivatizing or non-derivatizing, as well as on their composition and type of interaction with cellulose.  

Non-derivatized dissolution of polysaccharides in ionic liquids (ILs) poses an environmentally acceptable alternative to prevalent cellulose processing methods due to the “green solvent’s” non-volatility and thermal stability. ILs have a wide liquid range and usually consist of an organic cation and an inorganic anion. Among them, the greatest cellulose solubility has been achieved with 1-butyl-3-methylimidazolium chloride, [C4mim]Cl or BmimCl (see Figure).

In this research project, the interaction of BmimCl with cellulose fibers and strands is investigated on an atomic scale by means of all-atom molecular dynamics simulation. We expect to gain further insight into the different roles of the ions during the dissolution process by analyzing favorable solute-solvent interactions.


Figure: BmimCl
Sphere-and-stick model of 1-butyl-3-methylimidazolium chloride (BmimCl). The ion pair consists of an organic cation with an imidazolium ring and a chloride anion.





Mostofian, B., Cheng, X, Smith, J.C.
Replica-Exchange Molecular Dynamics Simulations of Cellulose Solvated in Water and in the Ionic Liquid 1-Butyl-3-Methylimidazolium Chloride.
The Journal of Physical Chemistry B, 118(38):11037-11049.
doi: 10.1021/jp502889c

Mostofian, B., Smith, J.C., Cheng, X.
Simulation of a Cellulose Fiber in Ionic Liquid Suggests a Synergistic Approach to Dissolution.
Cellulose, 21(2):983-997.
doi: 10.1007/s10570-013-0018-0

Mostofian, B., Smith, J.C., Cheng, X.
The Solvation Structures of Cellulose Microfibrils in Ionic Liquids.
Interdisciplinary Sciences - Computational Life Sciences, 3(4):308-320.
doi: 10.1007/s12539-011-0111-8

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