Monday, April 30, 2012
Napoleon Ballroom C-D, 3rd fl (Sheraton New Orleans)
Recent experiments show that the addition of alkali metal halide salts, such as NaCl, to cellulose catalysis protocols based on organic acids, significantly enhance cellulose depolymerization and, more specifically, glucose and levulinic acid yields [1][2]. Inorganic salts also have a relevant influence on the primary pyrolysis products of cellulose [3]. The molecular mechanisms of the interaction between inorganic salts and cellulose are not known. In this study, we use both conventional and replica exchange molecular dynamics simulations to study the molecular details of the interaction between NaCl and crystalline as well as solvated cellulose. We generate a detailed map of the preferential interaction sites. We also analyze the influence of NaCl on the structural stability of crystalline cellulose fibrils. This work represents the first attempt to quantify, at the atomistic level, the role of NaCl in lignocellulose degradation in the context of biofuels production.
[1] Green Chemistry 12, 1844-1849 (2010)
[2] Tetrahedron Letters 52, 5891-5893 (2011)
[3] Bioresource Technology 101, 4646-4655 (2011)