Using viscoelastic modeling and molecular dynamics based simulations to characterize polymer natural fiber composites

The potential for polymer natural fiber composites for manufacturing storage units for products with high ethanol content is explored. The influence of ethanol diffusion into the microstructure of the storage unit on its long‐term mechanical (specifically creep compliance) and viscoelastic properties are measured. Burger's model for polymer viscoelasticity is used to predict durability and other fundamental properties of the composite based on the creep compliance trends. Properties such as the Maxwell moduli and Maxwell viscosities are then modeled as a function of net ethanol uptake and the concentration of natural fiber dispersed phase. Later, a combination of classical molecular dynamics (MD) and semi empirical modeling is used to predict the trends in ethanol diffusion coefficient as a function of temperature and natural fiber concentration. The most efficacious models for this purpose and the ways and means of further improving the simulation accuracy are discussed.