(597g) A Coarse-Grained Model Capturing Hydrogen Bonding Effect in Cellulose and Its Derivatives

In this talk we will present a new coarse-grained (CG) model that captures the directional hydrogen bonding interactions that drive cellulose chains to assemble into ordered aggregates. This CG model balances the incorporation of chemical details at the monomer level needed to represent directional interactions and the coarse-graining needed to capture large length scales and time scales associated with macromolecular assembly. We will first present our validation of this CG model by comparing the cellulose single chain structure in the CG molecular dynamics (MD) simulations with that in atomistic MD simulations. We also compare the hydrogen bonding pattern, interchain distance and interchain orientation seen in assembled cellulose chains observed in CG MD simulations with those seen in experimental crystal structures of cellulose. After validation, we will present the aggregation behavior of cellulose chains with ‘silenced’ hydrogen bonding sites interactions to mimic cellulose chains that are chemically modified at the donor and acceptor hydrogen bonding sites (e.g., methylcellulose). We expect this type of CG model to be useful in predicting morphology of chemically modified cellulose chains in solution under a wide range of solution conditions and chemical modifications.