Theoretical challenges in understanding the inhibition mechanism of copper corrosion in acid media in the presence of three triazole derivatives

RSC Advances ◽  
2014 ◽  
Vol 4 (79) ◽  
pp. 41956-41967 ◽  
Author(s):  
Lei Guo ◽  
Weipeng Dong ◽  
Shengtao Zhang
Keyword(s):  
Molecular Dynamics ◽  
Corrosion Inhibition ◽  
Quantum Chemical ◽  
Inhibition Mechanism ◽  
Copper Corrosion ◽  
Acid Media ◽  
Triazole Derivatives

Using quantum chemical and molecular dynamics approaches, we investigated the corrosion inhibition mechanism of the Cu/HNO3 system in the presence of three triazole derivatives.

Quantum chemical and experimental characterization of the effect of ziprasidone on the corrosion inhibition of steel in acid media

2011 ◽  
Vol 53 (12) ◽  
pp. 4109-4117 ◽  
Author(s):  
S.E. Nataraja ◽  
T.V. Venkatesha ◽  
H.C. Tandon ◽  
B.S. Shylesha
Keyword(s):  
Corrosion Inhibition ◽  
Quantum Chemical ◽  
Experimental Characterization ◽  
Acid Media

scholarly journals An Investigation of a Combined Thiourea and Hexamethylenetetramine as Inhibitors for Corrosion of N80 in 15% HCl Solution: Electrochemical Experiments and Quantum Chemical Calculation

2015 ◽  
Vol 2015 ◽  
pp. 1-12 ◽  
Author(s):  
Jun Hu ◽  
Yun Wang ◽  
Lijun Yu ◽  
Yongqiang Zou ◽  
Yuqi Wang
Keyword(s):  
Molecular Dynamics ◽  
Electrochemical Impedance Spectroscopy ◽  
Diffusion Coefficients ◽  
Quantum Chemical ◽  
Electrochemical Impedance ◽  
Inhibition Mechanism ◽  
Chemical Calculation ◽  
Anodic Reactions ◽  
Dynamics Simulations ◽  
Hcl Solution

The inhibition mechanism of thiourea (TU) and hexamethylenetetramine (HMTA) mixed in 15% HCl solution on N80 surface was investigated by potentiodynamic polarization, electrochemical impedance spectroscopy measurements, and surface morphology analysis. Quantum chemical calculations and molecular dynamics simulations were performed to study the properties of TU and HMTA. The results showed that the inhibitors can form strong bonds and stable films on the surface, which inhibits the cathodic and anodic reactions in HCl solution and reduces the diffusion coefficients of corrosive particles.

Corrosion Inhibition Effects and Adsorption Characteristics of Ethanol Extract of King Bitters Root (Andrographis paniculata) on Mild Steel in Hydrochloric and Tetraoxosulphate (VI) Acid Media

2013 ◽  
Vol 2 (2) ◽  
Author(s):  
B U Ugi
Keyword(s):  
Mild Steel ◽  
Corrosion Inhibition ◽  
Inhibition Efficiency ◽  
Elevated Temperatures ◽  
Physical Adsorption ◽  
Activation Parameters ◽  
Ethanol Extract ◽  
Andrographis Paniculata ◽  
Inhibition Mechanism ◽  
Acid Media

The corrosion inhibition performance of ethanol extract of Andrographis paniculata (King Bitter) root (EEAPR) on the corrosion of Mild Steel (MS) in 1.0 M HCl and H2SO4 acid solutions at 303K and elevated temperatures of 313, 323 and 333K was investigated and compared. The experimental work was performed by the use of weight loss and hydrogen evolution techniques. The results indicate that the extract inhibit the corrosion of mild steel in both acid media. However, the EEAPR exhibits higher maximum inhibition efficiency of 98.9 % in HCl than in H2SO4 (95.0 %) at 5.0 g/L. Inhibition efficiency was found to increase with increasing concentration of extract in both acid media but decreased with rise in temperature. Inhibition mechanism was deduced from the temperature dependence of the inhibition efficiency as well as from activation parameters that govern the process. Adsorption of extract on the MS sample in both acid media was found to obey the Langmuir adsorption isotherm. The phenomenon of physical adsorption is proposed from the obtained thermodynamic parameters.Â

Quantum chemical studies on corrosion inhibition of some lactones on mild steel in acid media

2009 ◽  
Vol 51 (6) ◽  
pp. 1428-1435 ◽  
Author(s):  
E. Jamalizadeh ◽  
S.M.A. Hosseini ◽  
A.H. Jafari
Keyword(s):  
Mild Steel ◽  
Corrosion Inhibition ◽  
Quantum Chemical ◽  
Acid Media ◽  
Chemical Studies ◽  
Quantum Chemical Studies

A theoretical approach to understand the inhibition mechanism of steel corrosion with two aminobenzonitrile inhibitors

RSC Advances ◽  
2015 ◽  
Vol 5 (87) ◽  
pp. 71120-71130 ◽  
Author(s):  
Sourav Kr. Saha ◽  
Priyabrata Banerjee
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical Calculations ◽  
Theoretical Approach ◽  
Quantum Chemical ◽  
Acidic Medium ◽  
Steel Corrosion ◽  
Md Simulations ◽  
Inhibition Mechanism ◽  
Steel Surfaces ◽  
Aqueous Acidic Medium

The adsorption behavior and corresponding inhibition mechanism of two aminobenzonitrile derivatives in aqueous acidic medium on steel surfaces have been investigated using quantum chemical calculations and molecular dynamics (MD) simulations.

Adsorption Behavior of Thiadiazole as Corrosion Inhibitors on Copper Surface

2015 ◽  
Vol 817 ◽  
pp. 204-211 ◽  
Author(s):  
Sang Xiong ◽  
Jian Lin Sun ◽  
Yang Xu
Keyword(s):  
Molecular Dynamics ◽  
Corrosion Inhibition ◽  
Corrosion Inhibitors ◽  
Aqueous Media ◽  
Copper Surface ◽  
Adsorption Behavior ◽  
Inhibition Mechanism ◽  
Aqueous Environment ◽  
Quantum Chemistry Calculations ◽  
Fukui Indices

Adsorption behavior of four typical thiadiazole derivatives as corrosion inhibitors on copper surface both in vacuum and aqueous media, including 1,3,4-thiadiazole-2,5-mercapto (T-SH), (1,3,4-thiadiazole-2,5-diyl) bis (sulfanol) (T-OH), S,S'-(1,3,4-thiadiazole-2,5-diyl) bis (O-hydrogen carbonothioate) (T-COOH) and O,O'-dimethyl S,S'-(1,3,4-thiadiazole-2,5-diyl) bis (carbonothioate) (T-COOCH3), has been theoretically studied using quantum chemistry calculations and molecular dynamics simulations method, and the corrosion inhibition mechanism has been analyzed. The present conclusions have been experimentally verified by corrosion test. Global activity indices indicate that T-OH has the highest reaction activity among the four molecules both in vacuum and aqueous environment. The reaction activity of T-SH is little weaker than T-OH. For the two other molecules, Fukui indices suggest that T-COOCH3 possesses five electrophilic attack centers, which enable multi-center adsorption of the molecule on metal surfaces and thus it has a preferable corrosion inhibition performance compared to T-COOH in vacuum. However, T-COOH has the higher reaction activity in aqueous. At the same time, molecular dynamics results show that T-COOCH3 is more stably adsorbed on copper with surface (110) crystallographic plane than T-COOH does both in vacuum and aqueous environment when the interaction of the inhibitor molecules with four layers of copper atoms is considered. The theoretical results show that the efficiency of the four inhibitors accorded well with experimental results. The study of the questions of oxidation and discoloration of copper surface is to be provided a new method.

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