Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study.

Area of Science:

• Biochemistry and Materials Science: Investigating molecular interactions for cellulose dissolution.

Background:

• Cellulose dissolution is key for biomass processing.
• Room temperature ionic liquids (RTILs) show promise for dissolving cellulose.
• Understanding cellobiose-RTIL interactions is crucial for optimizing dissolution.

Purpose of the Study:

• To elucidate the molecular interactions governing cellobiose dissolution in [Emim][OAc].
• To investigate the role of anions and cations in the solvation shell of cellobiose.
• To assess the influence of water on the cellobiose coordination environment.

Main Methods:

• Utilizing ab initio molecular dynamics simulations.
• Analyzing the coordination environment of cellobiose monomers.
• Examining hydrogen bond networks in the ionic liquid solution.

Main Results:

• Anions are the primary species interacting with cellobiose, with minor cation presence.
• The coordination environment of cellobiose is largely unaffected by low water concentrations.
• Intra-molecular hydrogen bonds in the anti-syn conformer are replaced by inter-molecular bonds with anions.
• The anti-anti conformer retains an intra-molecular hydrogen bond.

Conclusions:

• [Emim][OAc] effectively solvates cellobiose through anion interactions.
• Water has a limited effect on the solvation structure of cellobiose in this RTIL.
• Conformational differences in cellobiose influence its hydrogen bonding in ionic liquids.