Molecular Dynamics Simulation Undergraduate Experiment on Glass Transition of Polymer

Jia-li QU; Li-xia ZHOU; Gang SUI; Qi-fang LI

doi:10.14028/j.cnki.1003-3726.2020.03.009

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Molecular Dynamics Simulation Undergraduate Experiment on Glass Transition of Polymer

更新时间：2022-08-31

- Molecular Dynamics Simulation Undergraduate Experiment on Glass Transition of Polymer
- Polymer Bulletin Vol. 33, Issue 3, Pages: 63-66(2020)
- 作者机构：
  
  北京化工大学材料科学与工程学院,北京 100029
- 作者简介：
- 基金信息：
- DOI：10.14028/j.cnki.1003-3726.2020.03.009
  CLC：
- Published：20 March 2020，
  
  Received：03 January 2019，
  
  Revised：02 September 2019，
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Jia-li QU, Li-xia ZHOU, Gang SUI, Qi-fang LI. Molecular Dynamics Simulation Undergraduate Experiment on Glass Transition of Polymer. [J]. Polymer Bulletin 33(3):63-66(2020)
DOI：

Jia-li QU, Li-xia ZHOU, Gang SUI, Qi-fang LI. Molecular Dynamics Simulation Undergraduate Experiment on Glass Transition of Polymer. [J]. Polymer Bulletin 33(3):63-66(2020) DOI： 10.14028/j.cnki.1003-3726.2020.03.009.

摘要

玻璃化转变是高分子专业教学中的重要内容

转变过程中自由体积的变化和分子链段的运动是理解玻璃化转变的难点。在计算机上使用分子模拟的方法得到三维的可视化图形

可以更直观地观察到自由体积和分子链的变化。提炼近年分子模拟技术在玻璃化转变研究中的最新科研成果

得到既有理论基础又适合本科教学的课程素材。分子模拟可以实现了仪器测试无法达到的超快速升降温

并与仪器测试得到的实验结果相对照

验证了普通实验很难验证的理论观点

从而拓展了本科实验的范围

达到了很好的教学效果。

Abstract

Glass transition is an important part of the polymer teaching. The change of free volume and the movement of molecular segments during the transformation process are difficult to understand for undergraduate students. Using a molecular simulation method on a computer to obtain a three-dimensional visualization

students can more intuitively observe changes in free volume and molecular chains. Refining the latest scientific research results of molecular simulation technology in the research of glass transition in recent years

We obtain the course materials with both theoretical basis and adaption of undergraduate teaching. The simulation experiments can obtain the data by ultra-fast temperature rise and fall that can not be achieved by the instrument test. And they were compared with the experimental data obtained by the instrument test

which verified a theory view. That expanded the scope of the experiment and achieved a good teaching effect.

关键词

玻璃化转变分子动力学模拟高分子本科实验

Keywords

Glass transitionMolecular dynamics simulationPolymerUndergraduate experiment

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