As a first step toward modeling inter-fibril interactions in semicrystalline polyethylene (PE) fibers, we estimated profiles of free energy during debonding and shearing processes between the surfaces of crystalline PE with atomistic molecular dynamics simulations. The surface free energies of two different crystallographic surfaces of the crystalline PE estimated from the free energy change during the debonding process were in an excellent agreement with that obtained from an experiment on PE single crystal aggregates. We also developed atomistic models of fibrils of semicrystalline PE fibers with different chain lengths and defect sizes and characterized structural and mechanical properties of fibrils during tensile deformation simulations.

Atomistic modeling of semicrystalline polyethylene fibers

2019 Spring National Meeting

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