新型抗吡啶衍生物作为酸性环境中低碳钢腐蚀抑制剂的理论研究

IF 2.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Christopher Ikechukwu Ekeocha, Ikechukwu Nelson Uzochukwu, Ikenna Benedict Onyeachu, Ini-Ibehe Nabuk Etim, Emeka Emmanuel Oguzie
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引用次数: 0

摘要

该研究通过密度泛函理论(DFT)和分子动力学(MD)模拟,深入研究了新开发的抗吡啶衍生物在酸性环境中对低碳钢的抗腐蚀能力。DFT 计算结果表明,新设计的抗吡啶分子在化合物 A1、A2 和 A3 中分别表现出较高的 EHOMO(- 4.788、- 4.908 和 - 4.942)和较低的 ELUMO(- 2.339、- 3.109 和 - 3.101)以及能隙(2.449、1.799 和 1.841)。这表明它们在与合金表面的分子相互作用过程中具有转移和接受电子的倾向,从而促进吸附和腐蚀保护。研究还发现,安替比林分子结构中的杂原子、官能团和固有芳香环周围含有大量富电子位点,这有助于促进分子与金属的相互作用,导致吸附和形成保护层,从而有效地防止腐蚀。高 AlogP 值(3.74 至 5.00)有力地表明了分子的亲水性、包覆能力以及在腐蚀体系中分散水分子和氯离子的倾向。MD 模拟还显示出较高的吸附能,其下降趋势为 A2(- 161.00 千卡-mol-1)> A1(- 157.15 千卡-mol-1)> A3(- 107.93 千卡-mol-1),这表明铁(110)表面具有较强的自发吸附能力,且吸附方向平坦。径向分布函数 (RDF) 结果进一步证实了抑制剂分子的化学吸附性质,以及与 Fe(110) 形成的牢固键,所有计算的 RDF 值均低于 3.5 Å。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment

Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment

The research delved into studying the anti-corrosive capabilities of newly developed antipyrine derivatives for mild steel in an acidic environment through density functional theory (DFT) and molecular dynamic (MD) simulation. The results of DFT calculations indicated that the newly designed antipyrine molecules exhibited high EHOMO (− 4.788, − 4.908, and − 4.942) and low ELUMO (− 2.339, − 3.109, and − 3.101) and energy gap (2.449, 1.799, and 1.841) for compound A1, A2, and A3, respectively. This suggests their propensity to transfer and accept electrons during molecular interaction with the alloy surface, promoting adsorption and corrosion protection. The antipyrine molecules were also noted to contain numerous electron-rich sites around the heteroatoms, functional groups, and inherent aromatic rings within their structures which helps in facilitating molecular interaction with the metal, leading to the adsorption, and formation of a protective layer for effective corrosion protection. High AlogP values (3.74 to 5.00) strongly indicate the molecules' hydrophilic nature, coating ability, and propensity to disperse water molecules and chloride ions in the corrosive system. The MD simulations also revealed high energy of adsorption, which follows a decreasing trend of A2 (− 161.00 kcal⋅mol−1) > A1 (− 157.15 kcal⋅mol−1) > A3 (− 107.93 kcal⋅mol−1) indicating strong and spontaneous adsorption with a flat orientation on the Fe(110) surface. The radial distribution function (RDF) results further supported the chemosorption nature of the inhibitor molecule, and the formation of robust bonds with Fe(110) with all calculated RDF values falling below 3.5 Å. Inclusively, the investigated antipyrine compounds exhibited strong anti-corrosive properties, positioning them as promising corrosion inhibitors for mild steel deployed in acidic environments.

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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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