Part 1: In-silico studies as corrosion inhibitor and its experimental investigation on mild steel in wet-lab

Satyanarayana, Mvnv; Himabindu, V.; Kalpana, Y.; Kumar, Muttineni Ravi; Kumar, K. Deva Arun

doi:10.1016/j.theochem.2009.01.005

Cited by 17 publications

(12 citation statements)

References 24 publications

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“…However, these experimental methodologies are costly, time consuming and sometimes unable to explore inhibition mechanisms. 14,15 With the improvement of sophisticated software and hardware related computational supportive systems, computer aided simulation has been explored as an easy and power full tool from where we can investigate the complex system in corrosion process and may successfully predict their relative inhibition efficiency well in advance. In this occasion proper theoretical modeling and corresponding quantum chemical calculation is very efficient for exploring the relationship between the molecular properties of the inhibitors and its corrosion inhibition efficiencies.…”

Section: Introductionmentioning

confidence: 99%

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

2015

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Section: Introductionmentioning

confidence: 99%

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

2015

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“…But these experimental methods were of high cost, time consuming and unable to reveal microcosmic inhibition process. [8,9] In order to overcome these shortages, computer simulation methods had been introduced into the research of inhibition performance, which had huge advantages in analysing microcosmic inhibition performance and exploring inhibition mechanism.…”

Section: Introductionmentioning

confidence: 99%

Theoretical evaluation of inhibition performance of purine corrosion inhibitors

Yan

Wang

Zhang

et al. 2013

Molecular Simulation

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Inhibition mechanism of three purine compounds, adenine (A), 2-amino-6-thiol-9H-purine (B) and 2,6-dithiol-9H-purine (C), was investigated by quantum chemical calculation and molecular dynamic simulation. The molecular reactivity was studied by quantum chemical calculation, and the distribution of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the energy gap between HOMO and LUMO and the Fukui index were proposed to describe the active sites of molecules, and the inferred inhibition efficiency followed the order of A , B , C. Furthermore, the adsorption behaviour of these three purine molecules on a metal surface was investigated via molecular dynamics simulation. The analysis of adsorption configuration indicated that these three purine molecules adsorbed parallely onto the metal surface, and the inferred inhibition efficiency from interaction energy also followed the order of A , B , C. These inferred inhibition efficiency from theoretical calculation was in good accordance with experimental results. This accordance indicated that our proposed theoretical method might be a feasible approach to assess the inhibition performance of inhibitors. Moreover, our research was helpful to filter the aimed inhibitor and design of the new inhibitor.

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“…13 The ab initio calculations are performed by MOPAC version 6.00 20 with restricted Hartree-Fock (RHF) level using AM1 semi-empirical method and ZINDO version 3.5 21 with restricted Hartree-Fock type and INDO/1 method in Cerius 2 software 22 using a powerful SGI computer. The following parameters are considered: highest occupied molecular orbital E HOMO , lowest unoccupied molecular orbital E LUMO , HOMO-LUMO gap DE, global hardness g, total energy of the inhibitor molecule E x , total energy of the new system after adsorption of the inhibitor on iron atom DE Fe-x , the combined energy DE c , ionisation potential IP and dipole moment m. The values of the mentioned parameters are shown in Table 9.…”

Section: Computational Studiesmentioning

confidence: 99%

Novel molecular approach using triazine inhibitor to control corrosion and limit chloride ion penetration in steel reinforced concrete

Satyanarayana

Kalpana

Himabindu

et al. 2012

Corrosion Engineering, Science and Technology

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The presence of chloride ions exceeding its critical concentration in its surrounding is one of the major causes for reinforcing steel corrosion, and subsequently, reduction in the strength of the structure occurs. A common method of preventing such deterioration is to prevent chlorides from penetrating the structure to the level of the reinforcing steel bar by organic corrosion inhibitors. The electrochemical behaviour of mild steel in seawater with or without 4[{(4,6-diamino-1,3,5triazine-2-yl)imino}methyl]-2,5-cyclohexadiene-1-one, a new triazine inhibitor, is identified and synthesised by Insilco techniques in parts I and II of our previous study. Part III presents the evaluation of the new inhibitor in reinforced steel concrete specimens by current induced accelerated corrosion method and also its performance to prevent chloride penetration in concrete structures. Tests were conducted to Indian standards, ASTM standards and Council of Scientific and Industrial Research guidelines to control rebar corrosion. Results showed that the inhibitor efficiency is up to 85%, and also the rate of chloride penetration into the concrete specimens was decreased when the new inhibitor is used as admixture. In addition, the relationship between the molecular structure of these compounds and their inhibition efficiency has been investigated by ab initio quantum chemical calculations using Cerius 2 software program.

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Part 1: In-silico studies as corrosion inhibitor and its experimental investigation on mild steel in wet-lab

Cited by 17 publications

References 24 publications

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

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

Theoretical evaluation of inhibition performance of purine corrosion inhibitors

Novel molecular approach using triazine inhibitor to control corrosion and limit chloride ion penetration in steel reinforced concrete

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