Lignin, hemicellulose, and cellulose form unique and complex structures in wood. Our recent collaboration with Dr. Liangbing Hu’s group is to take advantage of the structure and chemistry of cellulose nanofibrils and further open the molecular channels by Cu2+ incorporation. Atomistic simulations revealed several key features to achieve the recorded high Li+ conductivity in the new class of solid electrolytes. The opened molecular channels allowed higher Li+ ion concentrations in the channel. The rich oxygen groups in Li–Cu–CNF (COO−, RO−, ROH, and EO) formed a continuous Li+-hopping pathway, with a short hopping distance close to that of fast inorganic ion conductors. Further, the Li+ ions hopping was assisted by a trace amount of bound water molecules in the celluloses. It was necessary to simulate/mimic the processing conditions to obtain reliable molecular structures for the newly engineered disordered molecular structures. Liquid solvents and/or solutions are important factors for processing wood. Besides engineering cellulose, lignin hydrogenolysis has been studied extensively for high monomer yields, which also depend on the liquid solvents. It is still challenging for the implicit model to predict lignin dimer (a model compound) adsorption on Ni and Cu surfaces in liquid ethanol. A thermodynamic cycle method was developed to quantify the effects of the solvent on lignin dimer adsorption, including the contributions from the lignin−solvent and the solvent−metal interactions, and suggests how to design both catalyst and solvent to tune lignin adsorption. Incorporating the environmental effect in atomistic simulations is extremely important for harvesting new opportunities in the wood.

Harvesting new possibilities in the woods --- simulations of cellulose and lignin

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