Binding corrosion promoters from aqueous solutions by Benzalkonium chloride

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-09-23 DOI:10.1016/j.molliq.2025.128583

Nadezhda A. Andreeva , Ahmed M. Abuelela , Mohammed A. Alkhalifah , Mahmoud A. Bedair , Vitaly V. Chaban

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Abstract

Corrosion inhibition in aqueous environments is essential for extending the operational lifespan of oilfield infrastructure. In this study, we present a novel density functional theory (DFT)-based framework to investigate the molecular interactions between benzalkonium chloride (BAC) and six corrosion promoters commonly encountered in oilfield operations: FeCl₂, NaHCO₃, NaCl, acetic acid, dissolved CO₂, and CaCl₂. Our simulations reveal that BAC exhibits strong binding affinities with FeCl₂ (ΔG = −18.88 kJ/mol), NaCl (ΔG = +14.39 kJ/mol), and NaHCO₃ (ΔG = +22.21 kJ/mol), while interactions with acetic acid, CO₂, and CaCl₂ are thermodynamically less favorable (e.g., ΔG for CaCl₂ = +62.50 kJ/mol). These findings are supported by detailed electronic structure analysis, including HOMO-LUMO gaps and NBO interactions, which show significant π–cation stabilization in the BAC-FeCl₂ complex (E² = 40.95 kcal/mol). The results provide a valuable insight into BAC's selective inhibition behavior and suggest that combining BAC with complementary inhibitors could enhance protection against a broader range of corrosive species. This work offers a predictive methodology for designing advanced corrosion inhibition systems with direct relevance to chemical engineering applications in the oil and gas industry.

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用苯扎氯铵从水溶液中结合腐蚀促进剂

水环境中的缓蚀对于延长油田基础设施的使用寿命至关重要。在这项研究中，我们提出了一种新的基于密度泛函理论（DFT）的框架来研究苯并氯铵（BAC）与油田作业中常见的六种腐蚀促进剂之间的分子相互作用：FeCl₂、NaHCO₃、NaCl、乙酸、溶解的CO₂和CaCl₂。我们的模拟表明，BAC与FeCl₂（ΔG =−18.88 kJ/mol）、NaCl （ΔG = +14.39 kJ/mol）和NaHCO₃（ΔG = +22.21 kJ/mol）具有很强的结合亲和力，而与乙酸、CO₂和CaCl₂的相互作用在热力学上不太有利（例如，ΔG对CaCl₂= +62.50 kJ/mol）。这些发现得到了详细的电子结构分析的支持，包括HOMO-LUMO间隙和NBO相互作用，表明BAC-FeCl 2配合物具有明显的π -阳离子稳定性（E2 = 40.95 kcal/mol）。结果为BAC的选择性抑制行为提供了有价值的见解，并表明BAC与互补抑制剂结合可以增强对更广泛腐蚀物种的保护。这项工作为设计先进的缓蚀系统提供了一种预测方法，与石油和天然气工业的化学工程应用直接相关。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.