Scholarlink

In this review focus on computational methods used to study corrosion inhibition along with epoxy polymer behaviour when interacting with metals. The analysis of epoxy polymers regarding their reactivity and adsorption behaviour as well as electronic properties utilized DFT, MD simulations, MC simulations and quantum chemical descriptors. The research demonstrates that corrosion inhibition efficiency predictions depend on EHOMO, ELUMO, chemical hardness/softness quantum descriptors with Fukui indices, molecular electrostatic potential (MEP) and dual local descriptors. Computational simulations demonstrated both stable interface positions and strong surface binding of the polymers with Fe(110) surfaces through the use of specific functional groups like oxygen or nitrogen to enhance protective film capabilities. These results demonstrate the ability of computational approaches to enhance corrosion inhibitor optimization before implementing such systems in industry.

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Computational Approaches to Epoxy Polymers as Corrosion Inhibitors for Metal Surfaces: A Review

  • 章节

  • 发表日期：

    2026年

查看全文
  • Saraswati Kumari Ola,
  • Ishita Chopra,
  • Triveni,
  • Veena Dhayal

摘要

In this review focus on computational methods used to study corrosion inhibition along with epoxy polymer behaviour when interacting with metals. The analysis of epoxy polymers regarding their reactivity and adsorption behaviour as well as electronic properties utilized DFT, MD simulations, MC simulations and quantum chemical descriptors. The research demonstrates that corrosion inhibition efficiency predictions depend on EHOMO, ELUMO, chemical hardness/softness quantum descriptors with Fukui indices, molecular electrostatic potential (MEP) and dual local descriptors. Computational simulations demonstrated both stable interface positions and strong surface binding of the polymers with Fe(110) surfaces through the use of specific functional groups like oxygen or nitrogen to enhance protective film capabilities. These results demonstrate the ability of computational approaches to enhance corrosion inhibitor optimization before implementing such systems in industry.