Unraveling the enhanced interfacial adhesion of epoxy coatings on cerium conversion-coated metals: a multiscale investigation by thermodynamic and molecular dynamics

Corrosion protection properties and interfacial adhesion mechanism of an epoxy/polyamide coating applied on the steel surface decorated with cerium oxide nanofilm: Complementary experimental, molecular dynamics (MD) and first principle quantum mechanics (QM) simulation methods

Effect of tabebuia heterophylla plant leaves extract on corrosion protection of low carbon steel in 1M HCl medium: Electrochemical, quantum chemical and surface characterization studies.

Screening the effect of chemical treatment of steel substrate by a composite cerium-lanthanum nanofilm on the adhesion and corrosion protection properties of a polyamide-cured epoxy coating; Experimental and molecular dynamic simulations

New hybrid organic-inorganic conversion coating applied on the Al2024 substrate: Electrochemical, adhesion and surface study

The computationally very demanding evaluation of the 4-center-2-electron (4c2e) integrals and their respective integral derivatives typically represents the major bottleneck within hybrid Kohn-Sham density functional theory molecular dynamics simulations. Building upon our previous works on seminumerical exact-exchange (sn-LinK) [Laqua, H., Thompsons, T. H., Kussmann, J., Ochsenfeld, C., J. Chem. Theory Comput. 2020, 16, 1465] and resolution-of-the-identity Coulomb (RI-J) [Kussmann, J., Laqua, H., Ochsenfeld, C., J. Chem. Theory Comput. 2021, 17, 1512], the expensive 4c2e integral evaluation can be avoided entirely, resulting in a highly efficient electronic structure theory method, allowing for fast ab initio molecular dynamics (AIMD) simulations even with large basis sets. Moreover, we propose to combine the final self-consistent field (SCF) step with the subsequent nuclear forces evaluation, providing the forces at virtually no additional cost after a converged SCF calculation, reducing the total runtime of an AIMD simulation by about another 25%. In addition, multiple independent MD trajectories can be computed concurrently on a single node, leading to a greatly increased utilization of the available hardware─especially when combined with graphics processing unit acceleration─improving the overall throughput by up to another 5 times in this way. With all of those optimizations combined, our proposed method provides nearly 3 orders of magnitude faster execution times than traditional 4c2e integral-based methods. To demonstrate the practical utility of the approach, quantum-mechanical/molecular-mechanical dynamics simulations on double-stranded DNA were performed, investigating the relative hydrogen bond strength between adenine-thymine and guanine-cytosine base pairs. In addition, this illustrative application also contains a general accuracy assessment of the introduced approximations (integration grids, resolution-of-the-identity) within AIMD simulations, serving as a protocol on how to apply these new methods to practical problems.

Study on the interfacial adhesion mechanism between polydopamine and coal: Experimental demonstration and molecular simulation

Interfacial adhesion and corrosion protection properties improvement of a polyester-melamine coating by deposition of a novel green praseodymium oxide nanofilm: A comprehensive experimental and computational study

The heterocyclic compound N-{2-[2-(5-methyl-1H-pyrazol-3-yl)acetamido]-phenyl}benzamide monohydrate (MPAPB) was synthesized and structurally characterized by using nuclear magnetic resonance (NMR), mass spectrometry, and infrared (IR) spectroscopy. Its corrosion inhibition performance for C38 in 1 M HCl was evaluated by using gravimetric weight loss measurements, electrochemical impedance spectroscopy (EIS), and potentiodynamic polarization (PDP) techniques. MPAPB demonstrated a high inhibition efficiency of 90.2% at a concentration of 1 mM, accompanied by a substantial decrease in the corrosion current density. Electrochemical results revealed that MPAPB acts as a mixed-type inhibitor, reducing both anodic and cathodic reactions, while increasing the charge transfer resistance (R p) and decreasing the double-layer capacitance (C dl), indicative of effective surface adsorption. The adsorption behavior of MPAPB was consistent with that of the Langmuir adsorption isotherm, suggesting a combination of physical and chemical adsorption mechanisms. Density functional theory (DFT) calculations and molecular dynamics (MD) simulations further elucidated the interaction between the MPAPB and the steel surface, highlighting the role of electron-donating heteroatoms and π-electron systems in adsorption. These theoretical findings were in agreement with the experimental results, confirming the formation of a protective layer that inhibits corrosion.

An investigation on the synthesis, characterization and anti-corrosion properties of choline based ionic liquids as novel and environmentally friendly inhibitors for mild steel corrosion in 5% HCl

HighlightsWhat are the main findings?MHBTZ exhibits excellent corrosion inhibition performance for pure iron and aluminum in aggressive acidic media.EIS results reveal very high inhibition efficiencies of 98.94% for Fe and 99.16% for Al at 2500 ppm.PDP measurements confirm that MHBTZ acts as a mixed-type inhibitor, suppressing both anodic metal dissolution and cathodic hydrogen evolution.Experimental findings are strongly supported by DFT and MD simulations, indicating robust interactions between the inhibitor and metal.3D optical profilometry demonstrates the formation of a compact and protective film on Fe and Al surfaces in the presence of MHBTZ.What are the implications of the main findings?MHBTZ can be considered a highly effective organic inhibitor for protecting Fe- and Al-based materials in acidic industrial environments.The combined experimental–computational approach provides reliable mechanistic insight into corrosion inhibition behavior.The high efficiency at relatively low concentration highlights the potential of MHBTZ for cost-effective and practical corrosion control applications.The influence of 5-Methyl-1H-benzotriazole (MHBTZ) on the corrosion of pure iron (Fe) and aluminum (Al) in 1 M HCl was investigated in this study. The experimental and theoretical aspects of MHBTZ adsorption onto pure iron (Fe) and aluminum metal (Al) surfaces, as well as the stability of adsorbed layers based on the metal type, were also studied. Different electrochemical measurements were performed to explore the corrosion rates and inhibition efficiencies on the Fe and Al surfaces at 298 K. Optical profilometry was used to obtain the 3D surface topography of Fe and Al metals after immersion with and without the MHBTZ molecule. The results showed that MHBTZ exhibited excellent inhibition properties for both metals. Electrochemical impedance spectroscopy (EIS) achieved inhibition efficiencies of 98.1% and 98.5% for Fe and Al, respectively, at a concentration of 2500 ppm. Potentiodynamic polarization (PDP) indicated that MHBTZ acted as a mixed-type inhibitor. Density functional theory (DFT) analysis and molecular dynamics (MD) simulations were used to explore the relationship between the molecular structure of MHBTZ and its inhibition efficiency at the atomic level.

A new insight into corrosion inhibition mechanism of copper in aerated 3.5 wt.% NaCl solution by eco-friendly Imidazopyrimidine Dye: experimental and theoretical approach

Exploring the synthesis and application of a pyrazole derivative in corrosion protection: Theoretical modeling and experimental investigations

The leaves of Ficus carica and Olea europaea L., by-products of tree pruning, are rich sources of bioactive compounds. Recycling this biomass is a significant step toward developing a circular economy model and promoting sustainability. In this study, steel corrosion inhibition was achieved using an aqueous 1 : 1 mixture of olive and fig leaf extracts in 1 M hydrochloric acid at various temperatures. Electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, and gravimetric measurements were employed to evaluate the inhibitory efficacy, adsorption mechanism, and action mode of this green inhibitor. Thermodynamic analysis and adsorption isotherms provided insights into the adsorption mechanism. The formation of an anti-corrosion layer on the steel surface was confirmed using UV-visible spectroscopy, FTIR, and FTIR second derivative spectra. Additionally, XRD and SEM techniques were utilized to examine the steel surface morphology. To further understand the adsorption capacity and behavior of active phytochemicals in the olive and fig leaf extract mixture on the mild steel surface, density functional theory (DFT) calculations and molecular dynamics (MD) simulations were performed. The findings indicate that the aqueous blend of fig and olive leaf extracts holds great promise as a sustainable alternative to synthetic corrosion inhibitors in industrial applications.

This research investigates the application of Expired Tilmicosin Drug as a corrosion inhibitor for C-steel in a 1 M HCl solution. FT-IR measurements, atomic force microscopy (AFM), electrochemical impedance spectroscopy (EIS), weight loss (WL), and potentiodynamic polarization (PDP) were employed to evaluate the efficacy of Expired Tilmicosin Drug in protecting C-steel against corrosion. According to the findings, the inhibition efficiency (% IE) increased as the Expired Tilmicosin Drug concentration increased and reached 91.8% at 300 ppm, 25 °C, but decreased to 85.6% at 45 °C. The investigated drug acted as a mixed–kind inhibitor from the data of PDP technique. The Langmuir adsorption model was supported by the drug’s adsorption behavior on the C-steel surface. The adsorption phenomena was found to be spontaneous based on the computed values of the standard free energy change of adsorption (ΔGoads). Fourier transform infrared spectroscopy (FT-IR) and atomic force microscopy (AFM) demonstrated that the drug molecules had a strong bond with the C-steel surface. Density functional theory (DFT) calculations and molecular dynamics (MC) simulations provided further insight into the chemical interactions between Expired Tilmicosin Drug and the C-steel surface. This study confirms that there is agreement between experimental and theoretical results. This research introduces the novel application of Expired Tilmicosin Drug, highlighting its non-toxic nature and cost-effectiveness, making it a promising alternative for corrosion prevention in industrial applications. This study investigates the dual role of Expired Tilmicosin Drug in addressing expired pharmaceutical waste and developing an efficient corrosion inhibitor for C-steel in acidic environments. Repurposing Expired Tilmicosin Drug provides a sustainable solution to environmental hazards while demonstrating high corrosion inhibition efficiency.

This study examines the inhibitory effect of Pelargonium Hortorum Essential Oil (PHEO) as green inhibitor for mild steel (MS) corrosion in 1 M HCl electrolyte, which is a novel application compared to previous studies that focused on its aromatic and medicinal properties. This study was carried out using different electrochemical techniques (electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP)) and scanning electronic microscopy (SEM) analysis. The PDP results indicated that PHEO compound react as an effective anticorrosion product confirmed by the creation of a defensive adsorbed layer on the MS area founded by SEM analysis. In addition, PDP findings indicated that the PHEO behaves as a mixed-type inhibitor. Furthermore, it is founded that the inhibition efficiency (η%) upsurges with the PHEO contents, reaching approximately 96.55% at 800 ppm PHEO, which is a notable achievement compared to other essential oils studied as corrosion inhibitors. The temperature effect study revealed that PHEO maintains significantly its inhibitory activity even at elevated temperatures, which is an important aspect to consider for practical applications. The study combines experimental results with Density functional theory (DFT) calculations and Molecular Dynamics (MD) simulations to identify the responsible sites for adsorption and explain the action mode of the major components of PHEO. These studies confirmed the experimental results and explain the action modes of the major compounds of PHEO on MS surface.