聚氯乙烯混合增塑剂分子动力学模拟

doi:10.11896/cldb.24100039

材料导报

2025, Vol. 39

Issue (16): 24100039-7 https://doi.org/10.11896/cldb.24100039

高分子与聚合物基复合材料

聚氯乙烯混合增塑剂分子动力学模拟

于文喜¹, 颜建伟^2,*, 万颖芳¹, 程娟³, 易夕剑¹, 雷琴¹, 蒋海云¹

1 湖南工业大学包装工程学院,湖南株洲 412007
2 华东交通大学土木建筑学院,南昌 330013
3 暨南大学包装工程学院,广东珠海 519070

Molecular Dynamics Simulation of Polyvinyl Chloride Blended Plasticizers

YU Wenxi¹, YAN Jianwei^2,*, WAN Yingfang¹, CHENG Juan³, YI Xijian¹, LEI Qin¹, JIANG Haiyun¹

1 School of Packaging Engineering, Hunan University of Technology, Zhuzhou 412007, Hunan, China
2 School of Civil Engineering and Architecture, East China Jiaotong University, Nanchang 330013, China
3 College of Packaging Engineering, Jinan University, Zhuhai 519070, Guangdong, China

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摘要采用分子动力学模拟方法构建了PVC-增塑剂体系模型。通过溶解度参数(δ)、玻璃化转变温度(T_g)、力学性能、相互作用能(E_Interaction)、均方位移和径向分布函数(RDF),探究了新型生物基增塑剂(IPBL)与传统增塑剂邻苯二甲酸二辛酯(DOP)共混使用对PVC的增塑效果及增塑机理;评估了IPBL部分替代DOP用于PVC膜材的可行性。结果表明,IPBL与PVC的δ差值小于DOP与PVC的δ差值,说明IPBL与PVC的相容性更好;IPBL与PVC的E_Interaction显著高于DOP与PVC的E_Interaction,这主要归因于IPBL分子中的极性官能团与PVC分子链之间具有更强的相互作用。RDF分析进一步证实,IPBL与PVC分子间形成氢键的概率明显高于DOP与PVC之间,有助于增强IPBL与PVC间的相互作用。从力学性能和T_g的分析发现,IPBL/DOP混合增塑剂对PVC的增塑效果介于IPBL和DOP单独使用时的增塑效果之间,增塑效果随着IPBL比例的增加有所降低。从增塑剂扩散系数可清晰地得出,IPBL的耐迁移性和稳定性优于DOP。研究结果可为IPBL部分替代DOP的方案提供基础性数据和指导依据。

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	于文喜
	颜建伟
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	程娟
	易夕剑
	雷琴
	蒋海云

关键词: 分子动力学模拟聚氯乙烯邻苯二甲酸二辛酯生物基增塑剂

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

出版日期: 2025-08-25 发布日期: 2025-08-15

ZTFLH:

TQ317

基金资助: 湖南省自然科学基金(2024JJ7159);湖南省教育厅重点研究项目(23A0415);国家自然科学基金(12472012)

通讯作者: 颜建伟,华东交通大学土木建筑学院教授、博士研究生导师。目前主要从事超材料、纳米复合材料等方面的研究。tyanjianwei@jnu.edu.cn

作者简介: 于文喜,湖南工业大学包装工程学院讲师、硕士研究生导师。目前主要从事食品包装技术与安全、功能性食品包装材料等方面的研究。

引用本文:

于文喜, 颜建伟, 万颖芳, 程娟, 易夕剑, 雷琴, 蒋海云. 聚氯乙烯混合增塑剂分子动力学模拟[J]. 材料导报, 2025, 39(16): 24100039-7.
YU Wenxi, YAN Jianwei, WAN Yingfang, CHENG Juan, YI Xijian, LEI Qin, JIANG Haiyun. Molecular Dynamics Simulation of Polyvinyl Chloride Blended Plasticizers. Materials Reports, 2025, 39(16): 24100039-7.

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https://www.mater-rep.com/CN/10.11896/cldb.24100039 或 https://www.mater-rep.com/CN/Y2025/V39/I16/24100039

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