Synthesis, characterization, theoretical calculations (DFT and MC), and experimental of different substituted pyridine derivatives as corrosion mitigation for X-65 steel corrosion in 1M HCl

2021 ◽  
Vol 1231 ◽  
pp. 129999
Author(s):  
N.M. El Basiony ◽  
Eman.H. Tawfik ◽  
M.Abd. El-raouf ◽  
Ahmed.A. Fadda ◽  
Mohamed.M. Waly
Keyword(s):  
Theoretical Calculations ◽  
Steel Corrosion ◽  
Pyridine Derivatives

Evaluation of the inhibition effect of novel cyclohepta[b]pyridine derivatives for copper corrosion and theoretical calculations

2021 ◽  
Author(s):  
Ahlam M. Fathi ◽  
El Hassane Anouar ◽  
Hanan A. Soliman ◽  
Ahmed H. Shamroukh ◽  
Eman R. Kotb ◽  
...  
Keyword(s):  
Theoretical Calculations ◽  
Pyridine Derivatives ◽  
Copper Corrosion ◽  
Inhibition Effect

scholarly journals Experimental, Monte Carlo and Molecular Dynamic Study on Corrosion Inhibition of Mild Steel by Pyridine Derivatives in Aqueous Perchloric Acid

Electrochem ◽  
2020 ◽  
Vol 1 (2) ◽  
pp. 188-199 ◽  
Author(s):  
Avni Berisha
Keyword(s):  
Monte Carlo ◽  
Mild Steel ◽  
Molecular Dynamic ◽  
Corrosion Inhibition ◽  
Perchloric Acid ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Inhibition Mechanism ◽  
Pyridine Derivatives ◽  
Aqueous Perchloric Acid

The corrosion of mild steel in aqueous perchloric acid solution was studied in the presence and absence of four different pyridine derivatives. Electrochemical measurements point out that these molecules inhibit the corrosion of mild steel by acting as mixed inhibitors. The adsorbed molecules act as a barrier that prevents the oxidation of the metal and the hydrogen evolution reaction at the mild steel surface. Molecular insights vis-à-vis the corrosion process were acquired by the use of Density Functional Theory (DFT), Molecular Dynamics, and Monte Carlo calculations. Monte Carlo and Molecular Dynamic simulation were used to understand at the molecular level the adsorption ability of the studied molecules onto Fe(110) surface. The experimental results and theoretical calculations provided important support for the understanding of the corrosion inhibition mechanism expressed by the pyridine molecules.

scholarly journals Inhibition behaviour of mild steel by three new benzaldehyde thiosemicarbazone derivatives in 0.5 M H 2 SO 4 : experimental and computational study

2019 ◽  
Vol 6 (8) ◽  
pp. 190192
Author(s):  
H. H. Zhang ◽  
C. K. Qin ◽  
Y. Chen ◽  
Z. Zhang
Keyword(s):  
Mild Steel ◽  
Steel Surface ◽  
Inhibition Efficiency ◽  
Computational Study ◽  
Theoretical Calculations ◽  
Steel Corrosion ◽  
Langmuir Adsorption ◽  
Mild Steel Corrosion ◽  
Benzaldehyde Thiosemicarbazone ◽  
Good Agreement

Three new benzaldehyde thiosemicarbazone derivatives namely benzaldehyde thiosemicarbazone (BST), 4-carboxyl benzaldehyde thiosemicarbazone (PBST) and 2-carboxyl benzaldehyde thiosemicarbazone (OCT) were synthesized and their inhibition effects on mild steel corrosion in 0.5 M H 2 SO 4 solution were studied systematically using gravimetric and electrochemical measurements. Weight loss results revealed that PBST exhibited the highest inhibition efficiency of 96.6% among the investigated compounds when the concentration was 300 µM. The analysis of polarization curves indicated that the three benzaldehyde thiosemicarbazone derivatives acted as mixed type inhibitors and PBST and OCT predominantly anodic. The adsorption process of all these benzaldehyde thiosemicarbazone derivatives on Q235 steel surface in 0.5 M H 2 SO 4 solution conformed to Langmuir adsorption isotherm. Scanning electron microscopy was conducted to show the presence of benzaldehyde thiosemicarbazone derivatives on Q235 mild steel surface. The results of theoretical calculations were in good agreement with that of experimental measurements.

scholarly journals A Study of 1-Benzyl-3-phenyl-2-thiourea as an Effective Steel Corrosion Inhibitor in 1.0 M HCl Solution

2021 ◽  
Vol 2021 ◽  
pp. 1-14
Author(s):  
Quy Huong Dinh ◽  
Tran Duong ◽  
Nam Pham Cam
Keyword(s):  
Corrosion Inhibitor ◽  
Steel Surface ◽  
Functional Group ◽  
Inhibition Efficiency ◽  
Electrochemical Impedance ◽  
Theoretical Calculations ◽  
Steel Corrosion ◽  
Sem Analysis ◽  
Polarization Measurement ◽  
Hcl Solution

1-Benzyl-3-phenyl-2-thiourea (BPTU) was studied as a steel corrosion inhibitor in 1.0 M HCl solution. Experimental methods were conducted including potentiodynamic polarization measurement (PPM), electrochemical impedance spectroscopy (EIS), and scanning electron microscopy (SEM) analysis. Quantum calculations were performed at B3LYP/6-311G(d,p). Hexamethylenetetramine (URO) was selected for comparison with BPTU. The results showed that BPTU with the concentration of 2 × 10−4 M and at the temperature of 30°C could protect the steel surface with the highest inhibition efficiency of 94.99% and 94.30% according to EIS and PPM, respectively. High temperature decreased BPTU’s ability to inhibit the steel corrosion. The adsorption of BPTU on the steel surface is followed by the modified Langmuir isotherm. Quantum chemical calculations showed that the thiourea functional group is the main adsorption center of BPTU. The experimental results are completely consistent with theoretical calculations.

XUV Absorption Spectra of Carbon Ions

1988 ◽  
Vol 102 ◽  
pp. 71-73
Author(s):  
E. Jannitti ◽  
P. Nicolosi ◽  
G. Tondello
Keyword(s):  
Absorption Spectra ◽  
Cross Section ◽  
Theoretical Calculations ◽  
Photoionization Cross Section ◽  
Carbon Ions

AbstractThe photoabsorption spectra of the carbon ions have been obtained by using two laser-produced plasmas. The photoionization cross-section of the CV has been absolutely measured and the value at threshold, σ=(4.7±0.5) × 10−19cm2, as well as its behaviour at higher energies agrees quite well with the theoretical calculations.

Relative Intensities in ED Patterns From Thin Gold Films

1972 ◽  
Vol 30 ◽  
pp. 636-637
Author(s):  
R. H. Morriss ◽  
J. D. C. Peng ◽  
C. D. Melvin
Keyword(s):  
Theoretical Calculations ◽  
Diffraction Theory ◽  
Gold Films ◽  
Reasonable Accuracy ◽  
Experimental Conditions ◽  
Crystal Perfection ◽  
Heavy Atoms ◽  
Fine Focus ◽  
Convergent Beam ◽  
Beam Diffraction

Although dynamical diffraction theory was modified for electrons by Bethe in 1928, relatively few calculations have been carried out because of computational difficulties. Even fewer attempts have been made to correlate experimental data with theoretical calculations. The experimental conditions are indeed stringent - not only is a knowledge of crystal perfection, morphology, and orientation necessary, but other factors such as specimen contamination are important and must be carefully controlled. The experimental method of fine-focus convergent-beam electron diffraction has been successfully applied by Goodman and Lehmpfuhl to single crystals of MgO containing light atoms and more recently by Lynch to single crystalline (111) gold films which contain heavy atoms. In both experiments intensity distributions were calculated using the multislice method of n-beam diffraction theory. In order to obtain reasonable accuracy Lynch found it necessary to include 139 beams in the calculations for gold with all but 43 corresponding to beams out of the [111] zone.

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