Comparison of inhibition performance of pyridine derivatives containing hydroxyl and sulfhydryl groups: Experimental and theoretical calculations

2018 ◽  
Vol 214 ◽  
pp. 345-354 ◽  
Author(s):  
Peng Han ◽  
Weihua Li ◽  
Huiwen Tian ◽  
Xiang Gao ◽  
Rui Ding ◽  
...  
Keyword(s):  
Theoretical Calculations ◽  
Sulfhydryl Groups ◽  
Pyridine Derivatives ◽  
Inhibition Performance

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 Study of New Thiazole Based Pyridine Derivatives as Potential Corrosion Inhibitors for Mild Steel: Theoretical and Experimental Approach

2016 ◽  
Vol 2016 ◽  
pp. 1-21 ◽  
Author(s):  
T. K. Chaitra ◽  
K. N. Mohana ◽  
H. C. Tandon
Keyword(s):  
Carboxylic Acid ◽  
Mild Steel ◽  
Experimental Approach ◽  
Inhibition Efficiency ◽  
Electrochemical Impedance ◽  
Charge Transfer Resistance ◽  
Pyridine Derivatives ◽  
Ionisation Potential ◽  
Transfer Resistance ◽  
Inhibition Performance

Three new thiazole based pyridine derivatives 5-(4-methoxy-phenyl)-thiazole-2-carboxylic acid pyridin-2-ylmethylene-hydrazide (2-MTPH), 5-(4-methoxy-phenyl)-thiazole-2-carboxylic acid pyridin-3-ylmethylene-hydrazide (3-MTPH), and 5-(4-methoxy-phenyl)-thiazole-2-carboxylic acid pyridin-4-ylmethylene-hydrazide (4-MTPH) were synthesized and characterized. Corrosion inhibition performance of the prepared compounds on mild steel in 0.5 M HCl was studied using gravimetric, potentiodynamic polarisation, and electrochemical impedance techniques. Inhibition efficiency has direct relation with concentration and inverse relation with temperature. Thermodynamic parameters for dissolution and adsorption process were evaluated. Polarisation study reveals that compounds act as both anodic and cathodic inhibitors with emphasis on the former. Impedance study shows that decrease in charge transfer resistance is responsible for effective protection of steel surface by inhibitors. The film formed on the mild steel was investigated using FTIR, SEM, and EDX spectroscopy. Quantum chemical parameters likeEHOMO,ELUMO,ΔE, hardness, softness, and ionisation potential were calculated. Higher value ofEHOMOand lower value ofΔEindicate the better inhibition efficiency of the compounds. Lower ionisation potential of inhibitors indicates higher reactivity and lower chemical stability.

scholarly journals Experimental and theoretical study on the synergistic inhibition effect of yridine derivatives and sulfur-containing compounds on the corrosion of carbon steel in CO2-saturated 3.5 wt.% NaCl solution

2018 ◽  
Author(s):  
Junlei Tang ◽  
Yuxin Hu ◽  
Zhongzhi Han ◽  
Hu Wang ◽  
Yuanqiang Zhu ◽  
...  
Keyword(s):  
Carbon Steel ◽  
Corrosion Inhibition ◽  
Electrochemical Impedance ◽  
Inhibition Mechanism ◽  
Pyridine Derivatives ◽  
Nacl Solution ◽  
Molar Ratios ◽  
Inhibition Performance ◽  
Sulfur Containing ◽  
Sulfur Containing Compounds

The corrosion inhibition performance of pyridine derivatives (4-methylpyridine and its quaternary ammonium salts) and sulfur-containing compounds (thiourea and mercaptoethanol) with different molar ratios on carbon steel in CO2-saturated 3.5 wt.% NaCl solution was investigated by weight loss, potentiodynamic polarization, electrochemical impedance spectroscopy and scanning electron microscopy. The synergistic corrosion inhibition mechanism of mixed inhibitors was elucidated by the theoretical calculation and simulation. The molecule of pyridine derivatives compound with larger volume has the priority to adsorb on the metal surface, while the molecules of sulfur-containing compounds with smaller volume fill in vacancies. A dense adsorption film would be formed when 4-PQ and sulfur-containing compounds are added at a proper mole ratio.

scholarly journals Inhibitory Effect of Some Methylxanthines on Copper Corrosion in 1M HNO3: Experimental, DFT and QSPR Studies

2021 ◽  
Vol 10 (1) ◽  
pp. 1-17
Author(s):  
Victorien Kouakou ◽  
◽  
Mougo André Tigori ◽  
Amadou Kouyaté ◽  
Paulin Marius Niamien ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Inhibitory Effect ◽  
Copper Corrosion ◽  
Structure Property ◽  
Functional Theory ◽  
Theoretical Approaches ◽  
Inhibition Performance ◽  
Increasing Temperature

Inhibition corrosion of metals by using organic compounds has become an unavoidable means. So, in this work, the effect of methylxanthines on copper corrosion inhibition in 1M HNO3 was investigated by mass loss measurements and by two theoretical approaches: Density Functional Theory (DFT) and Quantitative Structure Property Relationship (QSPR.) Quantum chemical calculations based on DFT at the B3LYP/6-31G(d) level permit to establish a correlation between the quantum chemical parameters and the experimental inhibition efficiency (IE %). It was found that inhibition efficiencies increase with increasing temperature and immersion time. In addition, the QSPR approach was used to find the best set of parameters for each molecule. This set of parameters make it possible to characterize the inhibition performance of the tested molecules solution significantly. The theoretical calculations are consistent with the experimental results.

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.

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