Accuracy Prediction on Glass Transition Temperature of Polystyrene with Molecular Dynamics Simulation and Experimental Studies

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

doi:10.14028/j.cnki.1003-3726.2020.10.008

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Accuracy Prediction on Glass Transition Temperature of Polystyrene with Molecular Dynamics Simulation and Experimental Studies

更新时间：2022-08-31

- Accuracy Prediction on Glass Transition Temperature of Polystyrene with Molecular Dynamics Simulation and Experimental Studies
- Polymer Bulletin Vol. 33, Issue 10, Pages: 66-72(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.1003-3726.2020.10.008
  CLC：
- Published：20 October 2020，
  
  Received：06 September 2019，
  
  Revised：20 May 2020，
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Jia-li QU, Li-xia ZHOU, Qi-fang LI. Accuracy Prediction on Glass Transition Temperature of Polystyrene with Molecular Dynamics Simulation and Experimental Studies. [J]. Polymer Bulletin 33(10):66-72(2020)
DOI：

Jia-li QU, Li-xia ZHOU, Qi-fang LI. Accuracy Prediction on Glass Transition Temperature of Polystyrene with Molecular Dynamics Simulation and Experimental Studies. [J]. Polymer Bulletin 33(10):66-72(2020) DOI： 10.14028/j.cnki.1003-3726.2020.10.008.

摘要

采用与实验结果更吻合的COMPASS II力场

利用分子动力学模拟方法和差示扫描量热(DSC)实验方法

系统研究了无定形聚苯乙烯(PS)的玻璃化转变温度(

)。通过研究相同聚合度不同盒子尺寸的PS模型发现

模型尺寸达到38.6Å后

平均

值保持不变;通过对相同尺寸、不同聚合度的模型的研究发现

随着聚合度的增加

模拟的

值也增加

并且其增加的趋势与DSC测试的

值增加的趋势几乎一致

证实了此力场对模拟预测PS的

具有适用性。逐步降低升降温速率发现

聚合度为50的模型可以精确模拟出聚合度为50的PS的

测试值

为351K

并且该模型升降温过程中玻璃化转变点具有重现性。

Abstract

The Glass Transition Temperature (

) of amorphous Polystyrene (PS) was systematically studied by differential scanning calorimetry (DSC) and Molecular Dynamics simulation with the COMPASS II force field

which is more consistent with the experimental data. It was found that the average

values remained unchanged after the model size reaches 38.6Å by studying the models of different size cells. The simulated

values increased with the increase of the polymerization degree. And the increasing trend was almost consistent with the trend of increasing the

values of the DSC test

which demonstrated validation of the force field on

study of Molecular Dynamics simulations for PS. Through gradually lowering the rate of temperature rise

the model with 50 degree of polymerization and 4 chains can accurately simulate the testing

value of PS

351K. Additionally

the glass transition point of the model during the temperature rise and fall process is reproducible.

关键词

分子动力学聚苯乙烯玻璃化转变温度差示扫描量热

Keywords

Molecular dynamicsPolystyreneGlass transition temperatureDSC

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