<br/>Recent experimental work has demonstrated that tetrahydrofuran (THF) water co-solvent systems readily enhance the saccharification of biofuel precursors from lignocellulosic biomass; however, a detailed description of how these systems alter the physical properties of lignin/cellulose allowing for this enhancement is unknown. Here, using all-atom molecular dynamics simulations, we examine the behavior of a softwood-like lignin aggregate under two different concentrations of THF-water co-solvent at three experimentally relevant temperatures. The results of this examination are summarized in terms of average unfolding time, radius of gyration measures, co-solvent contacts with lignin, and changes to the polymer's scaling exponent.

Modifications to the structure and dynamics of lignin under THF-water co-solvent systems

249th National Meeting (2015)

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