Effect of alkyl chain length on inhibition performance of imidazoline derivatives investigated by molecular dynamics simulation

Yu, Liandong; Zhang, J.; Qiao, Guimin; Yan, Youguo; Ti, Yang; Zhang, Y.

doi:10.1002/maco.201106141

Cited by 27 publications

(25 citation statements)

References 24 publications

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“…Mulliken atomic charges (MAC) are a reliable and persuasive indication of the inhibitory sites (atoms) involved in metal adsorption. There are numerous possibilities for a description of the reaction between atoms on the Al surface with the inhibitor molecules [42].…”

Section: Figure 5 Energies Of the Conformer Search And The Resultant ...mentioning

confidence: 99%

“…A conformer search (Boltzmann jump technique; the number of conformers: 8000; utilizing the COMPASS II forcefield) was undertaken in the early phase of the procedure in order to acquire the lowest feasible starting energy for the molecule while speeding up DFT computations [29][30][31][32][33][34][35][36][37][38][39][40][41][42]. Calculations for DFT were started with the lowest-energy conformer shown by the image in Figure 5.…”

Section: Dft Analysismentioning

confidence: 99%

“…Using the Al(111) surface as a starting point, the adsorption energetics of the system may be calculated readily. It is feasible to compute the adsorption energy (Eads) by using the following equation ( 3) [42]:…”

Section: And MD Simulationsmentioning

confidence: 99%

See 2 more Smart Citations

Experimental and theoretical investigations of new Schiff base compound adsorption on aluminium in 1 M HCl

Jafari

Ameri

Soltanolkottabi

et al. 2022

J. Electrochem. Sci. Eng.

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The new Schiff base, 2,2'-((1Z,1'Z)-(((propane-1,3-diylbis(oxy))bis(2,1-phenylene))bis(methanylylidene))bis(azanylylidene))diethanol, was investigated as a corrosion inhibitor of aluminium in 1 M HCl. Polarization and electrochemical impedance measurements were used for this purpose. Polarization curves showed that the compound is a mixed-type corrosion inhibitor. Also, the results showed an increase in inhibition efficiency as the concentration of the compound increased. The maximum corrosion inhibition efficiency of approximately 81 % was reached at the concentration of 2 mg/L of the inhibitor. The results of the density functional theory method were consistent with the experimental results. The surface morphology of the samples was examined under atomic force microscopy.

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Section: Figure 5 Energies Of the Conformer Search And The Resultant ...mentioning

confidence: 99%

Section: Dft Analysismentioning

confidence: 99%

See 1 more Smart Citation

Experimental and theoretical investigations of new Schiff base compound adsorption on aluminium in 1 M HCl

Jafari

Ameri

Soltanolkottabi

et al. 2022

J. Electrochem. Sci. Eng.

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show abstract

“…The creation of a protective anticorrosion layer on the metal surface was a result of this adsorption affinity. The quantitative determination of the interaction of the inhibitor molecule with the metal surface was accomplished via the computation of the adsorption energies using the following equation [48]: The quantitative determination of the interaction of the inhibitor molecule with the metal surface was accomplished via the computation of the adsorption energies using the following equation [48]:…”

Section: And MD Resultsmentioning

confidence: 99%

“…van der Waals and Coulomb forces work on the film-forming inhibitor molecules, causing them to interact and become displaced in the corrosive solution. This causes the volume and shape of the cavities in the film to change as well as the size of the cavities [29,48]. This has an effect on the mobility of the corrosive ions within the film.…”

Section: The Study Of the Film Density And The Self-diffusion Coefficients Of Pantoprazolementioning

confidence: 99%

An Experimental and Theoretical Investigation of the Efficacy of Pantoprazole as a Corrosion Inhibitor for Mild Steel in an Acidic Medium

Berisha

2022

Electrochem

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The corrosion behavior of mild steel in a 1 M aqueous sulfuric acid medium in the presence and absence of the drug Pantoprazole was investigated using potentiodynamic polarization and quantum chemical calculations as well as Monte Carlo and molecular dynamic simulations. The potentiodynamic experiments indicated that this molecule, as a result of its adsorption on a mild steel surface, functioned as a mixed inhibitor. The goal of the study was to use theoretical calculations to acquire a better understanding of how inhibition works. The adsorption behavior of the examined compounds on the Fe (1 1 0) surface was calculated using a Monte Carlo simulation. Furthermore, the molecules were studied using density functional theory (DFT), especially the PBE functional, to determine the relationship between the molecular structure and the corrosion inhibition behavior of the chemical under research. The adsorption energies of Pantoprazole (in its three different protonation states) iron were calculated more precisely using molecular mechanics with periodic boundary conditions (PBC). The predicted theoretical parameters were found to be in agreement with the experimental data, which was a considerable help in understanding the corrosion inhibition mechanism displayed by this chemical.

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Experimental and computational studies of two antibacterial drugs as corrosion inhibitors for mild steel in acid media

Guo

Zhang

et al. 2013

Materials and Corrosion

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The inhibition of mild steel corrosion in 3% HCl solution by sulfamethoxazole (SZ) and norfloxacin (NF) were investigated at 25 8C using weight loss measurement. The measurements reveal that the inhibition efficiency grows with increasing concentrations of inhibitors, and the inhibition efficiency decreases in the order NF > SZ. The adsorption of inhibitor molecule on mild steel surface follow Langmuir isotherm. Quantum chemical calculation was performed to correlate electronic structure parameters of SZ and NF with their inhibition performances. The molecular dynamics simulations were applied to find the equilibrium adsorption configurations and calculate the interaction energy between inhibitors and iron surface. The efficiency order of the studied inhibitors obtained by experimental results was verified by theoretical calculations.

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Effect of alkyl chain length on inhibition performance of imidazoline derivatives investigated by molecular dynamics simulation

Cited by 27 publications

References 24 publications

Experimental and theoretical investigations of new Schiff base compound adsorption on aluminium in 1 M HCl

Experimental and theoretical investigations of new Schiff base compound adsorption on aluminium in 1 M HCl

An Experimental and Theoretical Investigation of the Efficacy of Pantoprazole as a Corrosion Inhibitor for Mild Steel in an Acidic Medium

Experimental and computational studies of two antibacterial drugs as corrosion inhibitors for mild steel in acid media

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