Lei Qin, Yi Xijian, Yu Wenxi, Cheng Juan, Ou Siyu, Xue Qiong, Jiang Haiyun
School of Packaging Engineering, Hunan University of Technology, Zhuzhou 412007, China.
College of Packaging Engineering, Jinan University, Zhuhai 519070, China.
Polymers (Basel). 2025 Jun 14;17(12):1655. doi: 10.3390/polym17121655.
A molecular dynamics simulation was adopted to investigate the plasticizing effect of polyvinyl chloride (PVC) and its mechanism by blending isosorbide heptylate (SDH) with the traditional plasticizer dioctyl phthalate (DOP) and to explore the feasibility of SDH partially replacing DOP in PVC film. The results demonstrated that the difference in the solubility parameter between SDH and PVC was smaller than that between DOP and PVC, indicating the superior compatibility of SDH with PVC. This enhanced compatibility was further supported by the significantly higher interaction energy between SDH and PVC compared to that between DOP and PVC, primarily attributed to the stronger interactions formed between the polar functional groups in the SDH molecules and the PVC's molecular chains. The analysis of the glass transition temperature demonstrated that the plasticizing effect of the SDH/DOP mixed plasticizer on the PVC exhibited intermediate behavior between that of pure SDH and DOP systems, showing a decreasing trend with an increasing proportion of SDH. An analysis of the radial distribution function further confirmed that the probability of hydrogen bond formation between the SDH and PVC molecules was significantly higher than that between DOP and PVC, contributing to the strong interaction between the SDH and PVC. From the analysis of the plasticizer's diffusion, it was clearly concluded that the migration resistance of SDH was superior to that of DOP. These research findings can provide fundamental data and guidance for the strategy of partially replacing DOP with SDH.
采用分子动力学模拟研究了聚氯乙烯（PVC）与异山梨醇庚酸酯（SDH）和传统增塑剂邻苯二甲酸二辛酯（DOP）共混时的增塑效果及其机理，并探讨了SDH在PVC薄膜中部分替代DOP的可行性。结果表明，SDH与PVC之间的溶解度参数差异小于DOP与PVC之间的差异，表明SDH与PVC具有更好的相容性。与DOP和PVC之间的相互作用能相比，SDH与PVC之间显著更高的相互作用能进一步支持了这种增强的相容性，这主要归因于SDH分子中的极性官能团与PVC分子链之间形成的更强相互作用。玻璃化转变温度分析表明，SDH/DOP混合增塑剂对PVC的增塑效果表现出介于纯SDH和DOP体系之间的中间行为，随着SDH比例的增加呈下降趋势。径向分布函数分析进一步证实，SDH与PVC分子之间形成氢键的概率显著高于DOP与PVC之间，这有助于SDH与PVC之间的强相互作用。从增塑剂扩散分析可以清楚地得出结论，SDH的迁移阻力优于DOP。这些研究结果可为SDH部分替代DOP的策略提供基础数据和指导。
