(648c) Molecular Modeling of Mechanical Properties of Semicrystalline Polymer Fibers

Polymer fibers have various chemical and physical structures that affect their mechanical properties. Polymer chemistry, molecular weight, crystallinity, and orientation in a polymer fiber are factors that influence mechanical strength and deformation behavior. We carried out molecular dynamics (MD) simulations using a united atom force field to model semicrystalline polymers, including polyethylene. From the MD simulations, we estimated the mechanical properties, and compared them to experimental data for validation. Data such as stress-strain curves can be used to fit parameters for constitutive equations. Developing molecular modeling strategies for accurately capturing mechanical properties allows for parameterizing macroscopic mechanical models based on polymer fiber structural properties.