聚氯乙烯混合增塑剂分子动力学模拟

doi:10.11896/cldb.24100039

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Abstract MD simulation is adopted to investigate the plasticizing effect and mechanism of polyvinyl chloride (PVC) by blending new bioctyl plasticizer (IPBL) with traditional plasticizer dioctyl phthalate (DOP) and explore the feasibility of IPBL partially replacing DOP for PVC film. The so-lubility parameter (δ), glass transition temperature (T_g), mechanical properties, interaction energy (E_Interaction), mean squared displacement (MSD) and radial distribution function (RDF) were investigated. The difference of δ between IPBL and PVC was smaller than that between DOP and PVC, suggesting better compatibility between IPBL and PVC. The significantly higher E_Interaction of IPBL with PVC compared to DOP with PVC is primarily attributed to the stronger interactions formed between the polar functional groups in IPBL molecule and PVC chain. The RDF results also confirm that the probability of hydrogen bond formation between IPBL and PVC is higher than that between DOP and PVC, which is conducive to the strong interaction between IPBL and PVC. It was found that the plasticizing effect of PVC-IPBL/DOP groups mixed plasticizer on PVC were lower than that of PVC-DOP group, but were superior to that of PVC-IPBL group by the analysis of mechanical properties and T_g. And the plasticizing effect of PVC decreased with the increase of the ratio of IPBL. The results show that migration resistance and stability of IPBL are superior to those of DOP by the analysis of plasticizers’s diffusion coefficients. The insights will ultimately contribute to the partial replacement of DOP.

Key words： molecular dynamics simulation polyvinyl chloride dioctyl phthalate bio-based plasticizer

Published: 25 August 2025 Online: 2025-08-15

CLC number:

TQ317

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	Articles by authors
	YU Wenxi
	YAN Jianwei
	WAN Yingfang
	CHENG Juan
	YI Xijian
	LEI Qin
	JIANG Haiyun

Cite this article:

YU Wenxi,YAN Jianwei,WAN Yingfang, et al. Molecular Dynamics Simulation of Polyvinyl Chloride Blended Plasticizers[J]. Materials Reports, 2025, 39(16): 24100039-7.

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https://www.mater-rep.com/EN/10.11896/cldb.24100039 OR https://www.mater-rep.com/EN/Y2025/V39/I16/24100039

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