Processing Properties and Thermal Stability of Poly(vinyl chloride-co-vinyl acetate) by Experiments and Molecular Dynamics Simulations

IF 1.8 4区工程技术 Q3 POLYMER SCIENCE

Macromolecular Theory and Simulations Pub Date : 2022-11-25 DOI:10.1002/mats.202200054

Runyue Li, Daolei Lin, Shiqin Xu, Xingzheng Chen, Guofeng Tian, Dezhen Wu

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Abstract

The effects of copolymerized monomer vinyl acetate (VAc) on processing properties and thermal stability of poly(vinyl chloride-co-vinyl acetate) (PVCA) are investigated via experiment and molecular dynamics simulation. Experimental results showed that PVCA with higher VAc content has larger loss tangent (tanδ), lower complex viscosity (η*), and glass transition temperature (Tg), which improved the processing properties of PVCA. A series of PVCA models are constructed to study the microstructure on the processing properties of PVCA, and the results showed the PVCA with higher VAc content exhibits larger molecular chain mobility and free volume fraction (FFV), smaller intermolecular interactions, and the mean square end-to-end distance (<Ree²>). Furthermore, the IR spectra of gas products indicated that thermal degradation of PVCA mainly generated hydrogen chloride (HCl), carboxylic acid, and aliphatic hydrocarbons between 200 and 500 °C, and the removal of HCl and carboxylic acid is almost simultaneous. The degradation models of PVCA chains demonstrated the CCl bond in vinyl chloride (VC) and CO bond in VAc have similar thermal stability, which corresponded to the experimental results. In a word, the work provides a promising technique to study the structure and property of PVCA at molecular dynamic level.

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聚氯乙烯-醋酸乙烯共聚物的加工性能及热稳定性的实验和分子动力学模拟

通过实验和分子动力学模拟，研究了共聚单体醋酸乙烯酯（VAc）对聚氯乙烯-醋酸乙烯酯共聚物（PVCA）加工性能和热稳定性的影响。实验结果表明，VAc含量越高，PVCA的损耗角正切（tanδ）越大，复合粘度（η*）越低，玻璃化转变温度（Tg）越低。建立了一系列PVCA模型，研究了PVCA的微观结构对其加工性能的影响，结果表明，VAc含量越高的PVCA表现出更大的分子链迁移率和自由体积分数（FFV）、更小的分子间相互作用和均方端到端距离（<；Ree2>；）。此外，气体产物的红外光谱表明，在200°C至500°C之间，PVCA的热降解主要产生氯化氢（HCl）、羧酸和脂肪烃，并且HCl和羧酸的去除几乎同时进行。PVCA链的降解模型表明氯乙烯（VC）和C中的Cl键VAc中的O键具有相似的热稳定性，这与实验结果一致。总之，该工作为在分子动力学水平上研究PVCA的结构和性能提供了一种很有前途的技术。

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来源期刊

Macromolecular Theory and Simulations 工程技术-高分子科学

CiteScore

3.00

自引率

14.30%

发文量

审稿时长

2 months

期刊介绍： Macromolecular Theory and Simulations is the only high-quality polymer science journal dedicated exclusively to theory and simulations, covering all aspects from macromolecular theory to advanced computer simulation techniques.