Photodegradation of polybenzimidazole/polyvinyl chloride composites and polybenzimidazole: Density functional theory and experimental study

Jin Dandan; Khanal Santosh; Zhang Chao; Xu Shiai

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Photodegradation of polybenzimidazole/polyvinyl chloride composites and polybenzimidazole: Density functional theory and experimental study

机译：聚苯苯胺咪唑/聚氯乙烯复合材料和聚苯旁咪唑的光降解：密度函数理论与实验研究

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In this study, density functional theory (DFT) and experimental study were conducted to investigate the photodegradation of PVC composites. The results indicate that chain crosslinking, chain scission, dehydrochlorination, and photooxidation are suppressed, while the tensile strength retention of PVC composite reaches a maximum with the incorporation of polybenzimidazole (PBI) and polyacrylic acid modified carbon black. The allyl group can obviously reduce Gibb's free energy ( increment G) of PVC in attack by triplet state oxygen (O-3(2)), and photooxidation of PVC is accelerated in the presence of PBI due to the photogeneration of singlet state oxygen (O-1(2)). Photodegradation of PBI was also studied by UV-vis spectroscopy and matrix-assisted laser desorption ionization time-of-flight mass spectroscopy, while the possible photodegradation pathways of PBI were proposed. The disappearance of UV-absorption of PBI in PVC matrix after 600 h UV-weathering is probably related to the byproducts and molecular properties.

机译：本研究采用密度泛函理论（DFT）和实验方法研究了PVC复合材料的光降解。结果表明，聚苯并咪唑（PBI）和聚丙烯酸改性炭黑的加入抑制了链交联、断链、脱氯化氢和光氧化，同时PVC复合材料的拉伸强度保持率达到最大值。烯丙基能明显降低PVC在三重态氧（O-3（2））作用下的Gibb自由能（增量G），并且在PBI存在下，由于单重态氧（O-1（2））的光生，PVC的光氧化加速。利用紫外可见光谱和基质辅助激光解吸电离飞行时间质谱研究了PBI的光降解，并提出了PBI可能的光降解途径。PVC基体中PBI的紫外吸收在紫外光老化600小时后消失，可能与副产物和分子性质有关。

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《Journal of Applied Polymer Science》 |2021年第4期|共13页
作者
Jin Dandan; Khanal Santosh; Zhang Chao; Xu Shiai;
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East China Univ Sci &

Technol Shanghai Key Lab Adv Polymer Mat Sch Mat Sci &

Engn Key Lab Ultrafine Mat Minist Educ Shanghai 200237 Peoples R China;

East China Univ Sci &

Technol Shanghai Key Lab Adv Polymer Mat Sch Mat Sci &

Engn Key Lab Ultrafine Mat Minist Educ Shanghai 200237 Peoples R China;

Qinghai Univ Sch Chem Engn Xining Peoples R China;

East China Univ Sci &

Technol Shanghai Key Lab Adv Polymer Mat Sch Mat Sci &

Engn Key Lab Ultrafine Mat Minist Educ Shanghai 200237 Peoples R China;

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正文语种 eng
中图分类高分子化合物工业（高聚物工业）;
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Photodegradation of polybenzimidazole/polyvinyl chloride composites and polybenzimidazole: Density functional theory and experimental study

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