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Innovative Research on Corrosion Inhibitors: Bridging Theory and Practice

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: 30 November 2024 | Viewed by 612

Special Issue Editor


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Guest Editor
Department of Architectural Engineering, Hanyang University, Ansan, Republic of Korea
Interests: corrosion; corrosion inhibitor; green inhibitor; rebar corrosion; density functional theory; molecular dynamics

Special Issue Information

Dear Colleagues,

We are delighted to introduce the Special Issue "Innovative Research on Corrosion Inhibitors: Bridging Theory and Practice" in Molecules, a peer-reviewed open access journal published by MDPI. This Special Issue is dedicated to exploring both computational and experimental methodologies in the development and performance analysis of corrosion inhibitors.

Corrosion inhibitors are essential for enhancing material longevity and performance in corrosive environments, integrating chemistry, materials science, and engineering to innovate and improve industrial applications. The focus of this Special Issue is to consolidate novel research that employs both computational predictions and empirical data to advance our understanding and effectiveness of corrosion inhibitors.

Call for Contributions

We invite researchers to contribute original research articles or reviews that present significant advancements in corrosion inhibitors through computational simulations, experimental studies, or a combination of both. Topics of interest include, but are not limited to, novel organic/inorganic inhibitors, green inhibitor formulation, ab initio density functional theory (DFT), density-functional-based tight binding (DFTB), surface interaction analyses, and performance evaluations under varied environmental conditions. Papers addressing DFT-calculated global reactivity descriptors and classical molecular dynamics are not covered in this SI.

Manuscript Submission Information

Manuscripts must be submitted online at www.mdpi.com by registering and logging into this site. Once registered, authors can proceed to the submission form. The submission deadline is firmly set, and all manuscripts will undergo a preliminary check followed by a single-blind peer review process to ensure that the highest scholarly standards are maintained. Accepted papers will be published continuously in the journal and grouped on the Special Issue's dedicated webpage.

Manuscripts should not have been published previously nor be under consideration for publication elsewhere, except in the form of conference proceedings papers. Comprehensive submission guidelines and other pertinent information for authors are available on the Instructions for Authors page.

Prof. Dr. Hassane Lgaz
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • corrosion inhibitors
  • computational chemistry
  • experimental methods
  • surface chemistry
  • inhibitor mechanisms
  • DFT
  • DFTB
  • chemical formulations
  • environmental sustainability
  • cost-effectiveness
  • industrial applications
  • corrosive environments
  • sustainability in corrosion inhibition
  • inhibitor performance evaluation
  • molecular modeling

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Published Papers (1 paper)

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Research

16 pages, 14019 KiB  
Article
Atomic-Level Insights into the Adsorption of Methyl-Substituted Quinoxalinones on Fe(110): A Dispersion-Corrected DFT Analysis
by Hassane Lgaz, Ali Aldalbahi and Han-Seung Lee
Molecules 2024, 29(21), 5123; https://doi.org/10.3390/molecules29215123 - 30 Oct 2024
Viewed by 417
Abstract
Corrosion of metallic equipment is a critical issue across various industries, necessitating the development of advanced protective strategies. This study utilized dispersion-corrected density functional theory (DFT) with Becke–Johnson D3(BJ) to examine the atomic-level adsorption of quinoxalinones on Fe(110) surfaces, focusing on optimizing substitution [...] Read more.
Corrosion of metallic equipment is a critical issue across various industries, necessitating the development of advanced protective strategies. This study utilized dispersion-corrected density functional theory (DFT) with Becke–Johnson D3(BJ) to examine the atomic-level adsorption of quinoxalinones on Fe(110) surfaces, focusing on optimizing substitution strategies to enhance corrosion inhibition. Three quinoxalinones, quinoxalin-2(1H)-one (QNO), 3-methylquinoxalin-2(1H)-one (QNOM), and 3,7-dimethylquinoxalin-2(1H)-one (QNO2M), were investigated in various configurations and protonation states. Protonated quinoxalinones demonstrated a stronger surface affinity, primarily interacting through oxygen atoms and conjugated systems, with greater energetic stability compared to neutral molecules, driven by enhanced electrostatic interactions and charge transfer mechanisms. The parallel adsorption configuration was more stable than the perpendicular mode, which in some adsorption systems did not form bonds with the iron surface. Notably, the presence of methyl substitutions did not significantly enhance adsorption strength; QNO exhibited higher energetic stability due to reduced steric interference, which maintained its planarity. Projected density of states (PDOS), electron density difference (EDD), and electron localization function (ELF) analyses confirmed the importance of charge transfer between quinoxalinone active sites and the 3d orbitals of iron in stabilizing the adsorption of molecules. These findings underscore the importance of judicious quinoxalinone functionalization to preserve their efficacy as corrosion inhibitors. Full article
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