While current methods of biomass processing either rely on high energy input or costly enzymatic processes, some Ionic Liquids (ILs) offer a promising alternative to both solvate and degrade cellulose. Economically viable conversion of biomass to fuels and value added products is an essential part of developing a global carbon-neutral and renewable infrastructure. Experiment has shown 1-ethyl-3-methyl-imidazolium acetate to have some hydrolytic activity as well as high (~16% w/w) solubility of cellulose. Accelerated GPU computations including molecular dynamics (MD), metadynamics, and umbrella sampling have been carried out to compare sugar conformation in IL to that in the active site of a family 7B cellobiohydrolase (sp. Melanocarpus albomyces). The free energy surfaces over conformational degrees of freedom of the -1 sugar ring in the active site of MaCel7B are closely reproduced in the bulk solution phase in pure EMIM_Ac. The interactions governing these conformational preferences reveal tunable facets to improve activity of the IL as a hydrolytic catalyst. Calculations of DFT quantum mechanics (QM) were performed to generate theoretical kinetic predictions and are compared with experimental results from literature.

Impact of ionic liquids on solvation and hydrolysis of cellulose oligomers

251st National Meeting (2016)

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