Synthesis and theoretical studies of novel conjugated polyazomethines and their application as efficient inhibitors for C1018 steel pickling corrosion behavior

El‐Lateef, Hany M. Abd; Sayed, Abdelwahed R.; Shalabi, K.

doi:10.1016/j.surfin.2021.101037

Cited by 37 publications

(32 citation statements)

References 81 publications

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“…The correlation between the inhibition efficiencies and the molecular structure of the inhibitor was detected via theoretical calculations [37]. Computerized studies were performed by Accelrys Materials Studio 7.0 with the DMol 3 module for DFT computations and with the adsorption locator module for MC simulations.…”

Section: Theoretical Approachesmentioning

confidence: 99%

“…Computerized studies were performed by Accelrys Materials Studio 7.0 with the DMol 3 module for DFT computations and with the adsorption locator module for MC simulations. Monomer structures of CH and CH/Zn@H 3 BTC were optimized in DFT calculations by applying the GGA/BLYP function with the DNP foundation set and COSMO solving controls [37]. For MC simulations, the suitable adsorption configurations for the monomer structures of CH and CH/Zn@H 3 BTC molecules on Fe (1 1 0) exterior were achieved via the adsorption locator module based on Monte Carlo investigations to assess the protection potency of the examined inhibitors [38].…”

Section: Theoretical Approachesmentioning

confidence: 99%

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Synthesis and Characterization of Zn–Organic Frameworks Containing Chitosan as a Low-Cost Inhibitor for Sulfuric-Acid-Induced Steel Corrosion: Practical and Computational Exploration

et al. 2022

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In this work, a Zn–benzenetricarboxylic acid (Zn@H3BTC) organic framework coated with a dispersed layer of chitosan (CH/Zn@H3BTC) was synthesized using a solvothermal approach. The synthesized CH/Zn@H3BTC was characterized by Fourier transform infrared spectroscopy (FTIR), field emission scanning electron microscope (FESEM), thermal gravimetric analysis (TGA), and Brunauer, Emmett, and Teller (BET) surface area. The microscopic observation and the analysis of the BET surface area of CH/Zn@H3BTC nanocomposites indicated that chitosan plays an important role in controlling the surface morphology and surface properties of the Zn@H3BTC. The obtained findings showed that the surface area and particle size diameter were in the range of 80 m2 g−1 and 800 nm, respectively. The corrosion protection characteristics of the CH/Zn@H3BTC composite in comparison to pristine chitosan on duplex steel in 2.0 M H2SO4 medium determined by electrochemical (E vs. time, PDP, and EIS) approaches exhibited that the entire charge transfer resistance of the chitosan- and CH/Zn@H3BTC-composite-protected films on the duplex steel substrate was comparatively large, at 252.4 and 364.8 Ω cm2 with protection capacities of 94.1% and 97.8%, respectively, in comparison to the unprotected metal surface (Rp = 20.6 Ω cm2), indicating the films efficiently protected the metal from corrosion. After dipping the uninhabited and protected systems, the surface topographies of the duplex steel were inspected by FESEM. We found the adsorption of the CH/Zn@H3BTC composite on the metal interface obeys the model of the Langmuir isotherm. The CH/Zn@H3BTC composite revealed outstanding adsorption on the metal interface as established by MD simulations and DFT calculations. Consequently, we found that the designed CH/Zn@H3BTC composite shows potential as an applicant inhibitor for steel protection.

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Section: Theoretical Approachesmentioning

confidence: 99%

Section: Theoretical Approachesmentioning

confidence: 99%

Synthesis and Characterization of Zn–Organic Frameworks Containing Chitosan as a Low-Cost Inhibitor for Sulfuric-Acid-Induced Steel Corrosion: Practical and Computational Exploration

et al. 2022

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“…The energy of the CeO 2 , gelatin and CeO 2 @gelatin molecules had been optimized in aqueous media by employing DFT calculations with a basis set BOP with the ab initio, GGA technique and DNP 4.4 accomplished in the Dmol 3 module in BIOVIA Materials Studio 2017, Dassault Systèmes, Vélizy-Villacoublay, France [28]. The outcomes achieved from DFT calculations involving the lowest unoccupied molecular orbital (LUMO), the highest occupied molecular orbital (HOMO), the gap energy (∆E), electronegativity (χ), hardness (η), global softness (σ) and the number of electrons transferred (∆N), ∆E back-donation and dipole moment (µ) were calculated as follows [29]:…”

Section: Computational Detailsmentioning

confidence: 99%

Experimental and In-Silico Computational Modeling of Cerium Oxide Nanoparticles Functionalized by Gelatin as an Eco-Friendly Anti-Corrosion Barrier on X60 Steel Alloys in Acidic Environments

et al. 2022

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An eco-friendly and a facile route successfully prepared novel cerium oxide nanoparticles functionalized by gelatin. The introduced CeO2@gelatin was investigated in terms of FE-SEM, EDX, TEM, chemical mapping, FT-IR, and (TGA) thermal analyses. These characterization tools indicate the successful synthesis of a material having CeO2 and gelatin as a composite material. The prepared composite CeO2@gelatin was used as an environment-friendly coated film or X60 steel alloys in acidizing oil well medium. Moreover, the effect of CeO2 percent on film composition was investigated. LPR corrosion rate, Eocp-time, EIS, and PDP tools determined the corrosion protection capacity. The CeO2@gelatin composite exhibited high protection capacity compared to pure gelatin; in particular, 5.0% CeO2@gelatin coating film shows the highest protection capacity (98.2%), with long-term anti-corrosive features. The % CeO2@gelatin-coated films formed the protective adsorbed layer on the steel interface by developing a strong bond among nitrogen atoms in the CeO2@gelatin film and the electrode interface. Surface morphology using FESEM measurements confirmed the high efficiency of the fabricated CeO2@gelatin composite on the protection X60 steel alloys. DFT calculations and MC simulations were explored to study the relations between the protection action and the molecular construction of the coated systems, which were in good alignment with the empirical findings.

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“…Computational studies were completed via Accelrys Materials Studio 7.0 using the DMol 3 module for DFT calculations and adsorption locator module for MC simulations. The structure of the repeated unit for the microcrystalline cellulose structure (CEL) and nanocrystalline cellulose (NCC) was optimized in DFT calculations by applying generalized gradient approximation (GGA)/Becke-Lee-Yang-Parr (BLYP) functional with double numerical basis set plus polarization function (DNP) basis set and COSMO solvation controls [ 28 ]. For MC simulations, the most appropriate adsorption arrangements of the CEL and NCC molecules on the Fe (1 1 0) surface are revealed by operating the adsorption locator module based on Monte Carlo searches to assess the protective efficacy of inhibitor molecules [ 29 ].…”

Section: Experimental Partmentioning

confidence: 99%

“…The adsorption of inhibitor molecules, water molecules, and the surface of Fe (1 1 0) was achieved in a simulation box (32.27 Å × 32.27 Å × 50.18 Å) with the assigned COMPASS force field [ 30 ]. Furthermore, all the inputs, outputs, and calculations of computational studies were described in our formerly published studies [ 28 , 29 ].…”

Section: Experimental Partmentioning

confidence: 99%

Preparation, Characterization, and Evaluation of Macrocrystalline and Nanocrystalline Cellulose as Potential Corrosion Inhibitors for SS316 Alloy during Acid Pickling Process: Experimental and Computational Methods

et al. 2021

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Converting low-cost bio-plant residuals into high-value reusable nanomaterials such as microcrystalline cellulose is an important technological and environmental challenge. In this report, nanocrystalline cellulose (NCC) was prepared by acid hydrolysis of macrocrystalline cellulose (CEL). The newly synthesized nanomaterials were fully characterized using spectroscopic and microscopic techniques including FE-SEM, FT-IR, TEM, Raman spectroscopy, and BET surface area. Morphological portrayal showed the rod-shaped structure for NCC with an average diameter of 10–25 nm in thickness as well as length 100–200 nm. The BET surface area of pure CEL and NCC was found to be 10.41 and 27 m2/g, respectively. The comparative protection capacity of natural polymers CEL and NCC towards improving the SS316 alloy corrosion resistance has been assessed during the acid pickling process by electrochemical (OCP, PDP, and EIS), and weight loss (WL) measurements. The outcomes attained from the various empirical methods were matched and exhibited that the protective efficacy of these polymers augmented with the upsurge in dose in this order CEL (93.1%) < NCC (96.3%). The examined polymers display mixed-corrosion inhibition type features by hindering the active centers on the metal interface, and their adsorption followed the Langmuir isotherm model. Surface morphology analyses by SEM reinforced the adsorption of polymers on the metal substrate. The Density Functional Theory (DFT) parameters were intended and exhibited the anti-corrosive characteristics of CEL and NCC polymers. A Monte Carlo (MC) simulation study revealed that CEL and NCC polymers are resolutely adsorbed on the SS316 alloy surface and forming a powerful adsorbed protective layer.

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Synthesis and theoretical studies of novel conjugated polyazomethines and their application as efficient inhibitors for C1018 steel pickling corrosion behavior

Cited by 37 publications

References 81 publications

Synthesis and Characterization of Zn–Organic Frameworks Containing Chitosan as a Low-Cost Inhibitor for Sulfuric-Acid-Induced Steel Corrosion: Practical and Computational Exploration

Synthesis and Characterization of Zn–Organic Frameworks Containing Chitosan as a Low-Cost Inhibitor for Sulfuric-Acid-Induced Steel Corrosion: Practical and Computational Exploration

Experimental and In-Silico Computational Modeling of Cerium Oxide Nanoparticles Functionalized by Gelatin as an Eco-Friendly Anti-Corrosion Barrier on X60 Steel Alloys in Acidic Environments

Preparation, Characterization, and Evaluation of Macrocrystalline and Nanocrystalline Cellulose as Potential Corrosion Inhibitors for SS316 Alloy during Acid Pickling Process: Experimental and Computational Methods

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