Structure and Diffusion of Furans and Other Cellulose-Derived Compounds In Solvents Via MD Simulation

There now exists a large push towards the development of sustainable, environmentally friendly energy sources. The conversion of cellulose derived from biomass into biofuels is one such promising route. As part of this process, a variety of intermediary compounds that appear critical to the successful expansion of the process to an industrial scale have been identified. These intermediary compounds consist of either different furans or acids derived from cellulose, as well as the cellulosic strands themselves. We examine the structure and diffusion of these platform chemicals in 1-butyl-3-methylimidazolium chloride ([BMIM]Cl), an ionic liquid, and water via molecular dynamics (MD) simulations. Specifically, we study the solvation properties of these chemicals by examining their pair correlation functions in each solvent. We determine the diffusion constants of these compounds, and explore the dispersibility of these chemicals within these different solvents as well as the hydrogen bonding networks that develop. Finally we explore the effect of the chain length of cellulose on its behavior in these solvents.