Authors Sommer, J.-U. ; Luo, C.
Title Molecular dynamics simulations of semicrystalline polymers: Crystallization, melting and reorganization
Date 28.09.2010
Number 21382
Abstract Large-scale molecular dynamics (MD) simulations of semicrystalline entangled polymers are carried out to explore crystallization and melting processes. Semicrystalline polymers are obtained from disordered melts via homogeneous nucleation. In the early stage of the crystallization process, the collective scattering does not show the emergence of nuclei seeds. Although the crystallization process is thermodynamically simple, the melting process is complex resulting in multiple-peaked melting endotherms. The molecular origin is found to be the different thermal stabilities of microcrystalline domains (MCDs). Coexistence of melting and growth of different MCDs during sufficiently slow heating enlarges the difference of their thermal stabilities. An increase of stem length close to the melting point is assisted by disorder effects in particular in the surface regions of the MCDs. The number of trans–trans states is decreasing, which increases the flexibility and mobility of the crystalline stems. We have also investigated self-seeding processes, and we show how these can be used to obtain single lamellar crystals in MD simulations. © 2010 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2010
Publisher Journal of Polymer Science: Part B: Polymer Physics
Citation Journal of Polymer Science: Part B: Polymer Physics 48 (2010) 2222.2232

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