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

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

作者机构：School of Materials Science and Engineering Beijing Institute of Technology Beijing 100081 China Research Institute of Gansu Yin Guang Chemical Industry Group Co.Ltd Baiyin 730900 China 

出 版 物：《Chinese Journal of Polymer Science》 (高分子科学（英文版）)

年 卷 期：2019年第37卷第8期

页      面：834-840页

核心收录：

学科分类：07[理学] 0703[理学-化学] 

基　　金：financially supported by the Fundamental Research Funds for the Central Universities 

主　　题：Poly(vinyl chloride)(PVC) Dioctyl phthalate (DOP) MD simulations Glass transition temperature Mechanical properties 

摘      要：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(Tg), 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(|Δδ| 2.0 MPa0.5) between two components indicates that PVC/DOP is a miscible system. Tg 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(E), bulk modulus(K), and shear modulus(G) 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 E, K, G but an increased ductility.