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Flow-induced density fluctuation assisted nucleation in polyethylene

机译：流动诱导的密度波动辅助聚乙烯中的成核

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摘要

The nucleation processes of polyethylene under quiescent and shear flow conditions are comparatively studied with all-atom molecular dynamics simulations. Under both conditions, nucleation is demonstrated to be a two-step process, which, however, proceeds via different intermediate orders. Quiescent nucleation is assisted by local order structures, while flow-induced nucleation is promoted by density fluctuation, which is a coupling effect of conformational and orientational orderings. Flow drives the transformation from flexible chains to conformational ordered segments and circumvents the entropic penalty, which is the most peculiar and rate-limited step in polymer crystallization. This work suggests that the acceleration of the nucleation rate in orders of magnitude by flow is mainly attributed to the different kinetics pathway via conformational/orientational ordering-density fluctuation-nucleation. Published by AIP Publishing.
机译：用全原子分子动力学模拟相比，研究了静态和剪切流动条件下聚乙烯的成核过程。 在两个条件下，核心被证明是一种两步过程，然而，通过不同的中间订单进行。 通过局部订单结构辅助静态成核，而流动诱导的成核通过密度波动促进，这是构象和方位排序的耦合效果。 流量驱动柔性链的变化，以构建有序的段，并避免熵罚分，这是聚合物结晶中最奇特和速率限制的步骤。 这项工作表明，通过流动的数量级的成核速率的加速主要归因于通过构象/取向排序 - 密度波动 - 核切割的不同动力学途径。 通过AIP发布发布。

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  • 来源
    《The Journal of Chemical Physics》 |2018年第22期|共7页
  • 作者

    Tang Xiaoliang; Yang Junsheng; Tian Fucheng; Xu Tingyu; Xie Chun; Chen Wei; Li Liangbin;

  • 作者单位

    Univ Sci &

    Technol China Natl Synchrotron Radiat Lab Hefei Anhui Peoples R China;

    Univ Sci &

    Technol China Natl Synchrotron Radiat Lab Hefei Anhui Peoples R China;

    Univ Sci &

    Technol China Natl Synchrotron Radiat Lab Hefei Anhui Peoples R China;

    Univ Sci &

    Technol China Natl Synchrotron Radiat Lab Hefei Anhui Peoples R China;

    Univ Sci &

    Technol China Natl Synchrotron Radiat Lab Hefei Anhui Peoples R China;

    Univ Sci &

    Technol China Natl Synchrotron Radiat Lab Hefei Anhui Peoples R China;

    Univ Sci &

    Technol China Natl Synchrotron Radiat Lab Hefei Anhui Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 物理化学（理论化学）、化学物理学;
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