(225f) Development of a New Coarse-Grained Model Capturing Hydrogen Bonding Effects in Polysaccharides

Novel applications of cellulose require a molecular-level understanding of its crystalline structure and its inter-chain hydrogen bonding network. Molecular simulation is a valuable tool to understand the microscopic interactions and the resulting structure in biomacromolecules. While atomistic simulations are chemically detailed enough to capture the hydrogen bonds, they do not capture the large time and length scales of the macromolecular systems like cellulose. Simulations using coarse-grained models have been able to investigate cellulose at macromolecular length and time scales but do not capture the directional nature of the hydrogen bonding interactions. In this talk, we present a new coarse-grained model of cellulose that is able to capture the directional nature of hydrogen bonding in cellulose. Simulations performed with this model demonstrate the aggregation and assembly of cellulose chains into sheet-like parallel structures. We investigate the inter-chain hydrogen bonding pattern within the aggregate and compare our results with experimentally-established cellulose crystalline structures. We also explore the potential of this model to represent modified and substituted cellulose and examine how the assembly structure can be tuned by these substitutions.