Expired Dantrolene drug as sustainable corrosion inhibitor of mild steel in acidic medium

IF 3 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-09-16 DOI:10.1016/j.jmgm.2025.109171

Sanaa Abdulhusain Ghraibit , Taghried Ali Salman , Shayma Muhsen Ahmad

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Abstract

Corrosion of mild steel in acidic environments is a major industrial and environmental concern. In this work, expired Dantrolene was investigated as a sustainable corrosion inhibitor for mild steel in 1 M H₂SO₄. Potentiodynamic polarization measurements showed high inhibition efficiency, reaching 92 % at 500 ppm and 318 K, with efficiency increasing with inhibitor concentration but decreasing at elevated temperatures. Adsorption followed the Langmuir isotherm and occurred spontaneously through a mixed physisorption–chemisorption mechanism. Density Functional Theory (DFT, B3LYP/6-31G) supported these findings, revealing that nitrogen and oxygen atoms, along with the aromatic conjugation in Dantrolene, facilitate strong donor–acceptor interactions with the steel surface. Complementary surface characterization confirmed the protective role of the inhibitor: FTIR identified active functional groups (C=O, –NO₂, –NH) responsible for adsorption; SEM and AFM images revealed the formation of a protective film that reduced surface damage; and EDX spectra confirmed the presence of O and S atoms on the steel surface, indicating chemical interaction with the alloy. Together, these results demonstrate that expired Dantrolene is an effective, low-cost, and eco-friendly inhibitor, offering a dual benefit of corrosion protection and pharmaceutical waste management.

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过期丹曲林在酸性介质中对低碳钢的缓蚀剂研究

低碳钢在酸性环境中的腐蚀是一个主要的工业和环境问题。研究了过期丹曲林在1 M H2SO4中作为低碳钢的缓蚀剂。动电位极化测量结果表明，缓蚀效率高，在500 ppm和318 K条件下达到92%，缓蚀效率随缓蚀剂浓度的增加而增加，但随着温度的升高而降低。吸附遵循Langmuir等温线，通过物理-化学混合吸附机制自发发生。密度泛函理论（DFT, B3LYP/6-31G）支持了这些发现，揭示了氮和氧原子，以及丹trolene中的芳香偶联，促进了钢表面强的供体-受体相互作用。互补表面表征证实了抑制剂的保护作用：FTIR鉴定出负责吸附的活性官能团（C=O, -NO2, -NH）；SEM和AFM图像显示形成了一层保护膜，减少了表面损伤；EDX光谱证实了钢表面存在O和S原子，表明与合金发生了化学相互作用。总之，这些结果表明，过期的丹trolene是一种有效的、低成本的、环保的抑制剂，具有防腐和制药废物管理的双重效益。

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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.