Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1M HCl

2012 ◽  
Vol 56 ◽  
pp. 176-183 ◽  
Author(s):  
Ahmed Y. Musa ◽  
Ramzi T.T. Jalgham ◽  
Abu Bakar Mohamad
2015 ◽  
Vol 44 (5) ◽  
pp. 322-329 ◽  
Author(s):  
Shabnam Ashhari ◽  
Ali Asghar Sarabi

Purpose – This paper aims to investigate the corrosion inhibition effects of indole-3-carbaldehyde and 2-methylindole on mild steel in 1 M HCl solution. Design/methodology/approach – Indole-3-carbaldehyde and 2-methylindole as corrosion inhibitors of mild steel in 1 M HCl solution were investigated by polarisation and electrochemical impedance spectroscopy (EIS). Adsorption isotherm and mechanism were calculated. Quantum chemical calculations were used to find out a correlation between electronic structure of inhibitors and inhibition efficiency. Changes in the properties of metal surface in HCl solution in the presence of inhibitors were studied by contact angle measurements. Findings – Polarisation results revealed inhibitors could reduce cathodic and anodic reactions rates on metal surface. EIS analysis showed that inhibition efficiency of indoles increases by increasing the inhibitors’ concentration; maximum inhibition efficiency was 95 and 94 per cent in solutions containing 1 mM indole-3-carbaldehyde and 2-methylindole, respectively. Inhibitors’ adsorptions on metal surface were confirmed by analysing the exposed metals’ surface through contact angles measurements. The adsorption of inhibitors was found to follow Langmuir isotherm. Quantum chemical calculations showed that a more positively charged benzene ring in the structure of two indole-based inhibitors would lead to higher adsorption to metal. Originality/value – This research was carried out to understand the effects of two different functional groups (-C=O, -CH3) with different induction effects on the indole structure and on inhibition efficiency of corrosion inhibitors with the purpose of using these components in industrial application as acid wash solutions to etch and remove rusts from metal surfaces.


RSC Advances ◽  
2015 ◽  
Vol 5 (15) ◽  
pp. 11145-11162 ◽  
Author(s):  
N. Soltani ◽  
M. Behpour ◽  
E. E. Oguzie ◽  
M. Mahluji ◽  
M. A. Ghasemzadeh

Quantum chemical calculations show that the area containing a S atom is a possible site for bonding with the mild steel surface.


RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102076-102087 ◽  
Author(s):  
Neeraj Kumar Gupta ◽  
M. A. Quraishi ◽  
Chandrabhan Verma ◽  
A. K. Mukherjee

Three cysteine based Schiff bases were synthesized and their corrosion inhibition properties on mild steel in 1 M HCl solution were evaluated using weight loss and electrochemical studies and quantum chemical calculations.


2016 ◽  
Vol 43 (5) ◽  
pp. 3145-3162 ◽  
Author(s):  
Ying Yan ◽  
Xiaoxiao Lin ◽  
Lehua Zhang ◽  
Hao Zhou ◽  
Laiming Wu ◽  
...  

2016 ◽  
Vol 224 ◽  
pp. 1282-1293 ◽  
Author(s):  
Chandrabhan Verma ◽  
Eno E. Ebenso ◽  
Yeddu Vishal ◽  
M.A.Quraishi

RSC Advances ◽  
2016 ◽  
Vol 6 (19) ◽  
pp. 15639-15654 ◽  
Author(s):  
Chandrabhan Verma ◽  
L. O. Olasunkanmi ◽  
I. B. Obot ◽  
Eno E. Ebenso ◽  
M. A. Quraishi

The inhibition of mild steel corrosion in 1 M HCl by four 5-arylpyrimido-[4,5-b]-quinoline-diones has been investigated using weight loss, electrochemical, surface, and quantum chemical calculations and molecular dynamics simulation methods.


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