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Controlled Release of Novel Volatile Corrosion Inhibitor (VCI) Nanoparticles Incorporated in Low Density Polyethylene (LDPE) Films for Steel Coverings: Correlation of Experimental Results with Molecular Dynamics Simulation
Journal of Macromolecular Science Part B-Physics ( IF 1.2 ) Pub Date : 2020-12-21 , DOI: 10.1080/00222348.2020.1855839
Fatemeh Basitnezhad 1 , Hassan Ebadi-Dehaghani 1, 2, 3
Affiliation  

Abstract

The compositions of 10 different VCI compounds were optimized. Low density polyethylene (LDPE), ECA-5 copolymer (poly(ethylene-co-methyl acrylate) as an ethylene based coupling agent) and the prepared VCI compound, so called BFA-200, were processed in a twin screw extruder followed by a film casting method to make films. The 80/20 LDPE/ECA-5 composition was determined as the optimized VCI unfilled blend having the maximum mechanical properties for the film processing; the BFA-200 VCI nanoparticles (5, 10 and 15%) were added to this composition. Measurement of the controlled release of the VCI within the LDPE/ECA-5/BFA-200 80/20/15 sample was carried out using thermo-gravimetric analysis (TGA). The TGA method was also used for determination of the VCI content after periods of 3, 6 and 12 months in polyethylene bags stored at ambient conditions. There was a significant difference in the release of VCI agent for the blends as compared to that of VCI incorporated in only LDPE. The preservative quality of the blend films was tested on steel plates using the TL8135-002 standard. There were acceptable degrees of corrosion with all of the virgin blends containing BFA-200, especially 10% upward. However, there was a different behavior after each time period, in good accordance with the release tests. Moreover, a molecular dynamics (MD) simulation was performed to determine the diffusion of the VCI molecules within pure LDPE and the LDPE/ECA-5 blends. There was a decrease in the simulated diffusion of the VCI material through the blends with addition of the ECA-5 content which fitted well to the experimental data.



中文翻译:

用于钢覆盖层的低密度聚乙烯(LDPE)薄膜中新型挥发性腐蚀抑制剂(VCI)纳米粒子的控制释放:实验结果与分子动力学模拟的相关性

摘要

优化了10种不同VCI化合物的组成。在双螺杆挤出机中加工低密度聚乙烯(LDPE),ECA-5共聚物(聚(乙烯-丙烯酸甲酯)作为乙烯基偶联剂)和制备的VCI化合物(所谓的BFA-200),然后在双螺杆挤出机中进行加工。薄膜浇铸法来制作薄膜。确定80/20 LDPE / ECA-5组合物为优化的VCI未填充共混物,具有最大的膜加工机械性能;将BFA-200 VCI纳米颗粒(5%,10%和15%)添加到该组合物中。使用热重分析(TGA)对LDPE / ECA-5 / BFA-200 80/20/15样品中VCI的控制释放进行了测量。在环境条件下存放的聚乙烯袋中放置3个月,6个月和12个月后,TGA方法还用于测定VCI含量。与仅掺入LDPE的VCI相比,共混物的VCI剂释放有显着差异。使用TL8135-002标准在钢板上测试了共混膜的防腐剂质量。所有含有BFA-200的原始混合物的腐蚀程度都可以接受,尤其是10%以上。但是,根据发布测试,每个时间段后都有不同的行为。此外,进行了分子动力学(MD)模拟以确定VCI分子在纯LDPE和LDPE / ECA-5共混物中的扩散。通过添加共混物ECA-5含量,VCI材料通过共混物的模拟扩散降低,这与实验数据非常吻合。

更新日期:2020-12-21
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