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Multiscale Modeling of Cellulose Nanocrystals (CNCs)

Fernando Dri (Purdue University), Pablo Zavattieri (Purdue), Louis Hector Jr. (General Motors Research and Development Center), Robert Moon (Purdue Univerity)

Materials Design and Biomimetic Material Concepts

Tue 2:40 - 4:00

Barus-Holley 158

Cellulose constitutes the most abundant renewable polymeric resource available today. It considered an almost inexhaustible source of raw material, and holds great promise in meeting increasing demands for environmentally friendly and biocompatible products. Key future applications are currently under development for the automotive, aerospace, and textile industries (to name just a few). When cellulose fibers are subjected to acid hydrolysis, the fibers yield rod-like highly crystalline residues called cellulose nanocrystals (CNCs). These particles show remarkable mechanical and chemical properties within the range of other synthetically-developed reinforcement materials. Critical to the design of these materials are fundamental material properties, many of which are unavailable in the extant literature. In this presentation, we will review recent advancements in computing mechanical properties of CNC from first principles density functional theory (DFT) to continuum mechanics (CM). While DFT provides accurate values for the lattice parameters and elasticity tensor, MD is used to provide the necessary information to build new atomistically-informed mesoscale models. The proposed model explicitly accounts for the structural behavior of individual cellulose chains and their interaction through short- and long-range forces. In this talk, we describe the model and a methodology to quantify and characterize the forces involved in the deformation of CNCs under various loading conditions.