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Title: Heterogeneous Directional Mobility in the Early Stages of Polymer Crystallization

Abstract

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.

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
947247
Report Number(s):
LLNL-JRNL-408396
Journal ID: ISSN 0021-9606; JCPSA6; TRN: US200909%%134
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 128; Journal Issue: 1; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUMM MECHANICS, GENERAL PHYSICS; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CRYSTALLIZATION; MONOMERS; NUCLEATION; POLYMERS; QUENCHING; SIMULATION

Citation Formats

Lacevic, N, Fried, L E, and Gee, R H. Heterogeneous Directional Mobility in the Early Stages of Polymer Crystallization. United States: N. p., 2008. Web. doi:10.1063/1.2813896.
Lacevic, N, Fried, L E, & Gee, R H. Heterogeneous Directional Mobility in the Early Stages of Polymer Crystallization. United States. https://doi.org/10.1063/1.2813896
Lacevic, N, Fried, L E, and Gee, R H. 2008. "Heterogeneous Directional Mobility in the Early Stages of Polymer Crystallization". United States. https://doi.org/10.1063/1.2813896. https://www.osti.gov/servlets/purl/947247.
@article{osti_947247,
title = {Heterogeneous Directional Mobility in the Early Stages of Polymer Crystallization},
author = {Lacevic, N and Fried, L E and Gee, R H},
abstractNote = {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.},
doi = {10.1063/1.2813896},
url = {https://www.osti.gov/biblio/947247}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 1,
volume = 128,
place = {United States},
year = {Sat Nov 01 00:00:00 EDT 2008},
month = {Sat Nov 01 00:00:00 EDT 2008}
}

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