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Deep Eutectic Solvents: Solvent, water, and first steps of reactions involving biomass

Subject Area Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Organic Molecular Chemistry - Synthesis and Characterisation
Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry
Term from 2018 to 2024
Project identifier Deutsche Forschungsgemeinschaft (DFG) - Project number 406232243
 
Final Report Year 2023

Final Report Abstract

This research project aimed to enhance the understanding of these solvents' properties and their interactions with solutes such as water, glucose, cellulose, and carbon dioxide (CO2). In this project, which successfully reached all the goals, various simulation methods were employed along with developing new frameworks and new methods. Key findings include the nanostructuring of deep eutectic solvents (DESs) through classical molecular dynamics simulations, revealing the impact of cation size on microheterogeneity and nanostructure. The focus on ab initio molecular dynamics simulations, especially for the DES mixture, provided insights into the hydrogen bonding network's dependence on composition. Within this project, significant insights into the physico-chemical properties of DES, ionic liquids, and molecular liquids have been yielded by employing various simulation methods, including classical molecular dynamics, polarizable force field, ab initio molecular dynamics, and quantum cluster equilibrium (QCE) theory. In the context of CO 2 absorption, the choline chloride: ethylene glycol mixture demonstrated potential as a CO 2 absorbent. Ab initio molecular dynamics simulations uncovered the effects of anions, cations, and hydrogen bond donors on CO2 solvation, emphasizing DESs' advantages over ionic liquids. Biomass conversion reactions were explored, with MD simulations investigating cellulose solvation in DESs. The study highlighted the influence of ion interactions on cellulose structure. However, the ab initio molecular dynamics simulations result of solvation of D-glucose isomers in ILs provided crucial insights for cellulose processing. Theoretical advancements included the development of a cluster-weighting method based on QCE for predicting vibrational spectroscopy in non-ideal environments. This static approach showed promise in achieving qualitative agreement with experimental spectra for DESs. Overall, this project has significantly advanced the understanding of DESs, contributing valuable knowledge to various scientific domains, including biomass processing, interface research, and the development of novel solvents and procedures.

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