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Fiber formation from highly stretched melt and mechanical deformation of the fiber are investigated by molecular dynamics simulations. Polyethylene molecules of moderate chain length comprising 513 united atoms are simulated under constant temperature and stress (NTτ) conditions. Rapid crystallization into fiber structures of alternating crystalline amorphous layers is observed, where emergence of...
Crystalline polymers are very interesting and useful materials with great versatility through their potential morphology control. Recent surge in computer modeling studies has its origin both in increasing need for efficient methods of materials' design and in tremendous developments in computer power that is expected to meet the need. In this paper, we briefly survey the present state of computer...
Molecular pathways to polymer crystallization and the structures of crystal-melt interfaces are investigated by molecular dynamics simulation. We adopt a simplified molecular model for polymethylene-like chains; the chain is made of CH 2 -like beads connected by harmonic springs, and the lowest energy conformation is a linear stretched sequence of the beads with slight bending stiffness being...
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