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External Electric Field Effects on Electronic Properties of a Candidate Eco-friendly Biopolymer and Its Anticorrosive Properties in Acidic Media
Journal of Materials Engineering and Performance ( IF 2.3 ) Pub Date : 2020-11-24 , DOI: 10.1007/s11665-020-05328-1
Reza Safari , Ali Ehsani , Amir Hossein Kashi , Hamid Hadi , Fatemeh Sadat Beladi

In the theoretical/computational section of this work, external electric field effects (EF) on some electronic characteristics (at molecular/atomic scale) of the chitosan-like molecular (as biopolymer) system are studied. These results show that the mechanism of the variation of the HLG gap and consequently the electrical conductivity (IV curves and molecular Joule-like effect) and thus local molecular electron transport efficiency (\( \Delta N \)) depend on the intensity of the applied external electric field. In addition, using atoms-in-molecules theory, the electronic response (such as atomic electron density, kinetic energy and viral force) of each atomic basin and each intra-molecular section to the EF are studied. Also, based on the molecular DOS diagram, the value of the global chemical softness, and thus the inhibition efficiency, of this molecular system is acceptable. Furthermore, in the experimental section of this work, the chitosan biopolymer was used as corrosion inhibitor in H2SO4 on aluminum (AA1005). The primary corrosion techniques like electrochemical impedance spectroscopy (EIS), and potentiodynamic polarization (PDP) was used to analyze the corrosion inhibition process. Also, EIS study reveals that corrosion is under kinetically controlled. The PDP proposed that chitosan composite is mixed-type corrosion inhibitor and inhibit corrosion by blocking the active sites presenting over the metal surface.



中文翻译:

外部电场对候选生态友好型生物聚合物电子性能的影响及其在酸性介质中的防腐性能

在这项工作的理论/计算部分,研究了壳聚糖样分子(作为生物聚合物)系统的某些电子特性(分子/原子尺度)的外部电场效应(EF)。这些结果表明,的HLG间隙的变化,因而导电性的机构(- V曲线和分子焦耳样作用),因此局部分子电子输送效率(\(\达N \))取决于施加的外部电场的强度。另外,利用分子中分子理论,研究了每个原子盆和每个分子内截面对电子束的电子响应(例如原子电子密度,动能和病毒力)。而且,基于分子DOS图,该分子系统的整体化学柔软度值以及抑制效率是可接受的。此外,在这项工作的实验部分,壳聚糖生物聚合物被用作H 2 SO 4中的缓蚀剂在铝(AA1005)上。主要的腐蚀技术如电化学阻抗谱(EIS)和电位动力学极化(PDP)用于分析腐蚀抑制过程。同样,EIS研究表明腐蚀是受动力学控制的。PDP提出壳聚糖复合材料是混合型缓蚀剂,并通过阻断金属表面上存在的活性位点来抑制腐蚀。

更新日期:2020-11-25
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