Molecular Dynamics Simulations of Spinodal-Assisted Polymer Crystallization

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Large scale molecular dynamics simulations of bulk melts of polar (poly(vinylidene fluoride) (pVDF)) polymers are utilized to study chain conformation and ordering prior to crystallization under cooling. While the late stages of polymer crystallization have been studied in great detail, recent theoretical and experimental evidence indicates that there are important phenomena occurring in the early stages of polymer crystallization that are not understood to the same degree. When the polymer melt is quenched from a temperature above the melting temperature to the crystallization temperature, crystallization does not occur instantaneously. This initial interval without crystalline order is characterized as an induction ... continued below

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7 p. (0.4 MB)

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Gee, R H; Lacevic, N M & Fried, L July 8, 2005.

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Large scale molecular dynamics simulations of bulk melts of polar (poly(vinylidene fluoride) (pVDF)) polymers are utilized to study chain conformation and ordering prior to crystallization under cooling. While the late stages of polymer crystallization have been studied in great detail, recent theoretical and experimental evidence indicates that there are important phenomena occurring in the early stages of polymer crystallization that are not understood to the same degree. When the polymer melt is quenched from a temperature above the melting temperature to the crystallization temperature, crystallization does not occur instantaneously. This initial interval without crystalline order is characterized as an induction period. It has been thought of as a nucleation period in the classical theories of polymer crystallization, but recent experiments, computer simulations, and theoretical work suggest that the initial period in polymer crystallization is assisted by a spinodal decomposition type mechanism. In this study we have achieved physically realistic length scales to study early stages of polymer ordering, and show that spinodal-assisted ordering prior to crystallization is operative in polar polymers suggesting general applicability of this process.

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7 p. (0.4 MB)

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PDF-file: 7 pages; size: 0.4 Mbytes

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  • Presented at: International Conference of Computational Methods in Sciences and Engineering, Loutraki, Greece, Oct 21 - Oct 26, 2005

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  • Report No.: UCRL-CONF-213508
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 881633
  • Archival Resource Key: ark:/67531/metadc885559

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  • July 8, 2005

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  • Sept. 21, 2016, 2:29 a.m.

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  • April 17, 2017, 1:05 p.m.

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Gee, R H; Lacevic, N M & Fried, L. Molecular Dynamics Simulations of Spinodal-Assisted Polymer Crystallization, article, July 8, 2005; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc885559/: accessed April 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.