Abstract
Molecular mechanisms of crystallization at large supercooling and structure of supercooled melt are investigated in our polyethylenelike polymer through molecular dynamics simulations. Three representative crystallization processes are here considered: (1) isothermal homogeneous nucleation in the melt, (2) crystallization by rapid cooling of the melt, and (3) cold crystallization during slow heating of an amorphous state. Molecular level structures of the melt and the emerging crystallites are characterized by the use of the specific parameters, the effective segment length L(p) and the radius of gyration R(g) of the molecules, together with the overall crystallinity chi(c). In quasiequilibrium melt of moderate supercooling, the chains have random-coil conformations. However, the temperature dependence of the averaged L(p) in the melt is found to show quite unexpected transition around the bulk melting temperature. At larger supercooling of 330 K, the homogeneous nucleation takes place after an induction period of about 4 ns. Characteristic conformational changes are here described by multimodal distributions of R(g), the main components of which correspond to relaxed random-coil chains in the melt and once-folded chains in the...Continue Reading
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