Molecular dynamics and Monte Carlo simulations as powerful tools for study of interfacial adsorption behavior of corrosion inhibitors in aqueous phase: A review

Verma, Chandrabhan; Lgaz, Hassane; Verma, Dakeshwar Kumar; Ebenso, Eno E.; Bahadur, Indra; Quraishi, M.A.

doi:10.1016/j.molliq.2018.03.045

Cited by 257 publications

(79 citation statements)

References 139 publications

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“…Currently, 3.5 wt.% NaCl solutions are commonly utilized in various investigations due to the broad-spectrum existence in industrial zones [1]. It is well known that this medium is considered as an unpleasant medium which strictly deteriorates the metals and alloys, generating growth of more stable layers by direct attack with the surrounding constituents [2,3]. Consequently, the unfavorable deterioration procedure conveys approximately severe cost through the energy loss and failure of metallic structures.…”

Section: Introductionmentioning

confidence: 99%

Optimization of the Influencing Variables on the Corrosion Property of Steel Alloy 4130 in 3.5 wt.% NaCl Solution

El-Shamy

El-Hadek

Nassef

et al. 2020

Journal of Chemistry

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In this work, the aqueous Lawsonia inermis extract (LI) is investigated as an economic and green deterioration inhibitive formula for steel alloy 4130 in 3.5 wt.% NaCl solutions. The water-based extraction process is considered as one of the cheapest techniques for preparation of active ingredients of natural products. These ingredients play an important role in corrosion mitigation of steel alloy 4130 in saline media. This extract was subjected to three different parameters: inhibitor concentration, rotation speed, and temperature in 3.5 wt.% NaCl solutions. The electrochemical techniques are used to perceive the corrosion behavior, and the obtained results were dedicated to theoretical explorations to assess the features of corrosion inhibition and the adsorption over the steel substrate in 3.5 wt.% NaCl solutions. Affording to the electrochemical techniques of LI showed very promising results against corrosion depending on the inhibitor concentrations. The inhibition efficiency of LI was additionally appraised at three diverse temperatures, and the results disclosed that the inhibition efficiency is decreased. Additionally, the theoretical aspects illuminated that the main active ingredients of LI have a proclivity to coagulate on the steel substrates allowing these areas to paradigm a protecting layer on the steel surfaces. This behavior is in provision of investigational results. Statistical studies were used to examine the consequence of chief constraints (i.e., inhibitor concentration, temperature, and rotation speed) on the inhibition efficiency and the rate of corrosion of steel alloy 4130. The inhibitive effect of LI in contradiction of the corrosion of steel alloy 4130 surfaces is considered by resources of DFT/6-31G(d) calculations. The quantum chemical parameters interrelated to the inhibition efficiency are considered.

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Section: Introductionmentioning

confidence: 99%

Optimization of the Influencing Variables on the Corrosion Property of Steel Alloy 4130 in 3.5 wt.% NaCl Solution

El-Shamy

El-Hadek

Nassef

et al. 2020

Journal of Chemistry

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“…Quantum parameters, such as the dipolar moment (μ), EHOMO, ELUMO, energy gap (ΔE), ionization potential (I), electronic affinity (A), hardness (η), electronegativity (χ), electrophilia (ω) and softness (S) have been computed 20 . For Monte Carlo simulations (MC) and RDF simulations 25,26…”

Section: Quantum Chemical Calculationmentioning

confidence: 99%

Experimental and theoretical study on corrosion inhibition of new synthesized menthone derivatives (Menthopyrazole compounds) for mild steel in 1 M HCl solution

Ansari¹,

Manssouri²,

Znini³

et al. 2020

Mediterr.J.Chem.,

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The aim of the present work is to evaluate the protective ability of newly menthone derivatives 7-isopropyl-4-methyl-4,5,6,7-tetrahydro-1H-indazole (HMP) and 7-isopropyl-4-methyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazole (PMP) as mild steel corrosion inhibitors in 1M HCl, which may get applications as eco-friendly corrosion inhibitors in acidizing processes in the industry. The corrosion attitude of mild steel at various concentrations of the inhibitors was examined in the range from 298 to 328 K. An increase in the inhibitory effectiveness in acidic solution at higher concentration and temperature follow the existence of inhibitors. The aspect of adsorption mixed type of inhibitors was highlighted by the Polarization curves. The adsorption of HMP and PMP is in line with the Langmuir isotherm model. Theoretical indices study of both inhibitors (HMP and PMP) via CDFT (the conceptual density functional theory) has been studied. To search for the best spatial configuration of steel/inhibitor a Monte Carlo simulation studies were applied.

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“…Subsequently, we chose the most thermodynamically stable structure of pure hydrogen hydrates, with two H 2 molecules in 5 12 cages and five in 5 12 6 4 cages, and investigated the effect of temperature and pressure on its stability. By using a large-sized unit cell (23.78 × 23.78 × 23.78 Å 3 ) and three-dimensional periodic boundary conditions, molecular dynamics (MD) simulations were carried out in the constant-pressure and constant-temperature (NPT) ensemble as implemented in the Discover program modules of Materials Studio developed by Accelrys Inc. [45] Initially, the atomic positions of water molecules were frozen and a 200-ps simulation was carried out. Then, the coordinate constraints of water molecules were removed and another 100-ps simulation was performed.…”

Section: Computational Detailsmentioning

confidence: 99%

Molecular Insights into Cage Occupancy of Hydrogen Hydrate: A Computational Study

Zhong

Liu

et al. 2019

Processes

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Density functional theory calculations and molecular dynamics simulations were performed to investigate the hydrogen storage capacity in the sII hydrate. Calculation results show that the optimum hydrogen storage capacity is ~5.6 wt%, with the double occupancy in the small cage and quintuple occupancy in the large cage. Molecular dynamics simulations indicate that these multiple occupied hydrogen hydrates can occur at mild conditions, and their stability will be further enhanced by increasing the pressure or decreasing the temperature. Our work highlights that the hydrate is a promising material for storing hydrogen.

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Molecular dynamics and Monte Carlo simulations as powerful tools for study of interfacial adsorption behavior of corrosion inhibitors in aqueous phase: A review

Cited by 257 publications

References 139 publications

Optimization of the Influencing Variables on the Corrosion Property of Steel Alloy 4130 in 3.5 wt.% NaCl Solution

Optimization of the Influencing Variables on the Corrosion Property of Steel Alloy 4130 in 3.5 wt.% NaCl Solution

Experimental and theoretical study on corrosion inhibition of new synthesized menthone derivatives (Menthopyrazole compounds) for mild steel in 1 M HCl solution

Molecular Insights into Cage Occupancy of Hydrogen Hydrate: A Computational Study

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