Investigating structure property relations of poly (p-phenylene terephthalamide) fibers via reactive molecular dynamics simulations

We modeled poly(p-phenylene terephthalamide) (PPTA) fibers in realistic size and structure and used Molecular Dynamics (MD) simulations with the ReaxFF reactive force field to investigate response to tensile deformation at extreme values. We constructed PPTA fibers in three forms: fully crystalline,...

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