Research on the Glass Transition Temperature and Mechanical Properties of Poly(vinyl chloride)/Dioctyl Phthalate (PVC/DOP) Blends by Molecular Dynamics Simulations

Jing Li; Shao-Hua Jin; Guan-Chao Lan; Zi-Shuai Xu; Lu-Ting Wang; Na Wang; Li-Jie Li

doi:10.1007/s10118-019-2249-5

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Research on the Glass Transition Temperature and Mechanical Properties of Poly(vinyl chloride)/Dioctyl Phthalate (PVC/DOP) Blends by Molecular Dynamics Simulations

ARTICLE | Updated：2021-02-18

- Research on the Glass Transition Temperature and Mechanical Properties of Poly(vinyl chloride)/Dioctyl Phthalate (PVC/DOP) Blends by Molecular Dynamics Simulations
- Research on the Glass Transition Temperature and Mechanical Properties of Poly(vinyl chloride)/Dioctyl Phthalate (PVC/DOP) Blends by Molecular Dynamics Simulations
- Chinese Journal of Polymer Science 2019年37卷第8期页码：834-840
- Affiliations：
  
  a.School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China
  b.Research Institute of Gansu Yin Guang Chemical Industry Group Co.Ltd, Baiyin 730900, China
- Author bio：
  
  lilijie2003@bit.edu.cn
- Funds：
  
  This work was financially supported by the Fundamental Research Funds for the Central Universities.
- DOI：10.1007/s10118-019-2249-5
  中图分类号：
- 收稿：2019-01-13，
  
  修回：2019-2-17，
  
  录用：2019-3-5，
  
  网络首发：2019-04-12，
  
  纸质出版：2019-08
- Accepted：
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Citation: Li, J.; Jin, S. H.; Lan, G. C.; Xu, Z. S.; Wang, L. T.; Wang, N.; Li, L. J. Research on the glass transition temperature and mechanical properties of poly(vinyl chloride)/dioctyl phthalate (PVC/DOP) blends by molecular dynamics simulations. Chinese J. Polym. Sci. 2019, 37, 834–840

Jing Li, Shao-Hua Jin, Guan-Chao Lan, et al. Research on the Glass Transition Temperature and Mechanical Properties of Poly(vinyl chloride)/Dioctyl Phthalate (PVC/DOP) Blends by Molecular Dynamics Simulations[J]. Chinese Journal of Polymer Science, 2019, 37(8): 834-840.
Citation: Li, J.; Jin, S. H.; Lan, G. C.; Xu, Z. S.; Wang, L. T.; Wang, N.; Li, L. J. Research on the glass transition temperature and mechanical properties of poly(vinyl chloride)/dioctyl phthalate (PVC/DOP) blends by molecular dynamics simulations. Chinese J. Polym. Sci. 2019, 37, 834–840 DOI： 10.1007/s10118-019-2249-5.

Jing Li, Shao-Hua Jin, Guan-Chao Lan, et al. Research on the Glass Transition Temperature and Mechanical Properties of Poly(vinyl chloride)/Dioctyl Phthalate (PVC/DOP) Blends by Molecular Dynamics Simulations[J]. Chinese Journal of Polymer Science, 2019, 37(8): 834-840. DOI： 10.1007/s10118-019-2249-5.

摘要

Abstract

To effectively improve the performance and expand the applications of polymers

molecular dynamics (MD) simulations with the COMPASS force field have been applied to predict the miscibility

glass transition temperature (

)

and mechanical properties of poly(vinyl chloride)/dioctyl phthalate (PVC/DOP) blends. The solubility parameter values obtained are in good agreement with the reference data and the little difference (|Δ

2.0 MPa

0.5

) between two components indicates that PVC/DOP is a miscible system.

is predicted by the slope of the free volume and density versus temperature simulation data based on density and free volume theory which is agree well with the experimental data. In addition

the analyses of mechanical properties results indicate that the values of Young’s modulus (

)

bulk modulus (

)

and shear modulus (

) decrease with the addition of DOP

demonstrating that the rigidity of material is weakened and the ductility is improved. The mechanical properties can also be effectively improved by increasing the temperature

which may provide a more flexible mixture

with lower

but an increased ductility.

关键词

Keywords

references

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