Heterogeneous Directional Mobility in the Early Stages of Polymer Crystallization
Recently we demonstrated via large large-scale molecular dynamics simulations a 'coexistence period' in polymer melt ordering before crystallization, where nucleation and growth mechanisms coexist with a phase phase-separation mechanism. Here we present an extension of this work, where we analyze the directional displacements as a measure of the mobility of monomers as they order during crystallization over more than 100 ns of simulation time. It is found that the polymer melt, after quenching, rapidly separates into many ordered hexagonal domains separated by amorphous regions, where surprisingly, the magnitude of the monomer's displacement in the ordered state, parallel to the domain axial direction, is similar to its magnitude in the melt. T. The monomer he displacements in the domain's lateral direction are found to decrease during the time of the simulation. The ordered hexagonal domains do not align into uniform lamellar structures during the timescales of our simulations.
- Research Organization:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 947247
- Report Number(s):
- LLNL-JRNL-408396; JCPSA6; TRN: US200909%%134
- Journal Information:
- Journal of Chemical Physics, Vol. 128, Issue 1; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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