A comparative density functional theory and molecular dynamics simulation studies of the corrosion inhibitory action of two novel N-heterocyclic organic compounds along with a few others over steel surface

Saha, Sourav Kr.; Hens, Abhiram; Murmu, Naresh Chandra

doi:10.1016/j.molliq.2016.01.024

Cited by 95 publications

(32 citation statements)

References 48 publications

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“…However, in most cases, no such significant relationship has been put forth between μ and polarity. Few studies have also shown that low μ also favors the accumulation of adsorbed molecules onto the surface, yet others had proposed the contrast correlation, which contributes to more morphology changes . Interestingly, in this study, there is an irregularity appeared in the case of correlation of the μ (Table ) with the nature of polymer which is more supported with the optimization results.…”

Section: Figuresupporting

confidence: 76%

“…Quantum chemical study offers such a better understanding of plausible adsorption of the polymers onto the surfactant. The dipole moment ( μ ) which is a measure of polarity is related to the hydrophobic character of the molecules and plays a key role in deciding the adsorption mechanism ,. Studies have reported the influence of polarity affecting the μ leading to interaction, though depends on the type and nature of molecules considered.…”

Section: Figurementioning

confidence: 99%

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Electrokinetic Potential, Thermal and Microscopic Investigation of Surfactant‐Polymer Templates on Precipitated Calcium Carbonate Morphology with Dynamic Simulation

Patel

2018

ChemistrySelect

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Morphology modification in the synthesized Precipitated Calcium Carbonate (PCC) is done using template made of surfactant: cetyltrimethylammonium bromide (CTAB) with different linear polymers: polyvinyl alcohol (PVA), polyvinyl acetate (PVAc), polyethylene glycol (PEG), and Pluronics® (tri‐block copolymers: PEO‐PPO‐PEO): F98 and F127. In this work, we report a systematic physico‐chemical characterization of such surfactant‐polymer templates. The idea of electrostatic interaction is conceived from electrokinetic/zeta potential (ζ) variation as a function of different polymers used in the surfactant‐polymer template. ζ value highlighted the plausible adsorbed potential at shear plane of PCC resulting in the varied structural changes which are evidently been supported by microscopic findings. Further, the thermal study provided quantitative and qualitative information of the decomposition due to mass loss. In addition, molecular simulations were performed to correlate the nano‐scale morphology changes occurring in PCC using Density Functional Theory (DFT)/B3LYP with basis set 3–21G method.

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Section: Figuresupporting

confidence: 76%

Section: Figurementioning

confidence: 99%

Electrokinetic Potential, Thermal and Microscopic Investigation of Surfactant‐Polymer Templates on Precipitated Calcium Carbonate Morphology with Dynamic Simulation

Patel

2018

ChemistrySelect

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“…The higher the binding energy, the stronger will be the adsorption on the metal surface. 1,36,38,71 From Table 6, it can be observed that the binding energy with the Fe surface follows the order: CS-AMT > CS > AMT. Thus, CS-AMT shows a better adsorption ability on the Fe surface than CS and AMT.…”

Section: Surface Analysismentioning

confidence: 99%

Triazole-modified chitosan: a biomacromolecule as a new environmentally benign corrosion inhibitor for carbon steel in a hydrochloric acid solution

et al. 2019

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“…Another parameter is ΔN that is number of electron transferred during the metal inhibitor interaction. The higher value of ΔN gives the efficient rate of adsorption of inhibitor over the metal surface which results in higher inhibition efficiency [29,30,80,81]. Fukui functions provides the local reactivity properties, it gives the atomic sites present inside the inhibitor molecule for reactivity.…”

Section: Quantum Chemical Studiesmentioning

confidence: 99%

Experimental and computational studies of imidazolium based ionic liquid 1-methyl- 3-propylimidazolium iodide on mild steel corrosion in acidic solution

Parveen

Bashir

Thakur

et al. 2019

Mater. Res. Express

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105

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Corrosion inhibitive property of ionic liquid 1-Methyl-3-propylimidazolium iodide (MPII) on Mild Steel in 1 M H 2 SO 4 was investigated by experimental and computational Studies. The inhibition efficiency of inhibitor MPII at various concentrations, temperature and time duration were studied by gravimetric measurements, potentiodynamic polarization techniques, electrochemical impedance spectroscopy (EIS), surface studies and computational studies. The results from potentiodynamic polarization studies revealed that inhibitor 1-Methyl-3-propylimidazolium iodide acts as a mixed type inhibitor with a high inhibition efficiency of 91% at 298 K. Adsorption of the inhibitor on the surface of mild steel follows the Langmuir adsorption isotherm. The mechanism of adsorption was also validated by quantum chemical studies. Morphology and topography of the Mild Steel surface with and without the inhibitor were investigated by SEM. Thermodynamic parameters for adsorption like adsorption equilibrium (K ads ), DH , ads DS , ads Free energy of adsorption i.e. ΔG ads were also calculated so as to project the mechanism of adsorption. Computational data obtained from the Density functional theory (DFT) were used to acquire detailed theoretical insights. Appreciably Electrochemical impedance spectroscopy, Molecular dynamic simulation and quantum chemical calculation confirms the interaction of inhibitor with metal which leads to increases in inhibition efficiency.

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A comparative density functional theory and molecular dynamics simulation studies of the corrosion inhibitory action of two novel N-heterocyclic organic compounds along with a few others over steel surface

Cited by 95 publications

References 48 publications

Electrokinetic Potential, Thermal and Microscopic Investigation of Surfactant‐Polymer Templates on Precipitated Calcium Carbonate Morphology with Dynamic Simulation

Electrokinetic Potential, Thermal and Microscopic Investigation of Surfactant‐Polymer Templates on Precipitated Calcium Carbonate Morphology with Dynamic Simulation

Triazole-modified chitosan: a biomacromolecule as a new environmentally benign corrosion inhibitor for carbon steel in a hydrochloric acid solution

Experimental and computational studies of imidazolium based ionic liquid 1-methyl- 3-propylimidazolium iodide on mild steel corrosion in acidic solution

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