Study of copper removal by modified biomaterials using the response surface methodology, DFT Calculation, and molecular dynamic simulation

Chafi, Mohammed; Byadi, Said; Barhoumi, Ali; Limouni, Wijdane; Tizliouine, A.; Jama, Charafeddine; Omari, L.H.

doi:10.1016/j.molliq.2022.119799

Cited by 13 publications

(5 citation statements)

References 75 publications

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“…The molecular dynamics simulations were undertaken at 25 °C, the canonical NVT ensemble, with a time step of 1 fs and a simulation period of 300 ps (Saha et al, 2015). The interaction energy between the two inhibitors and the Al (111) interface was obtained according to the following equation (Chafi et al, 2022;Qiang et al, 2016).…”

Section: Monte-carlo (Mc) and Molecular Dynamics (Md) Methodsmentioning

confidence: 99%

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Inhibition of corrosion of an aluminum alloy by Rosemary and Eucalyptus extracted oils in 1M hydrochloric acid medium: Experimental and theoretical study

Laihemdi

Barhoumi

Zarri

et al. 2023

Preprint

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Corrosion is a common phenomenon in metals and alloys. It implies a degradation of material by chemical or electrochemical reactions with the environment. it undergoes a gradual loss of material at the points of contact with the surrounding environment. Among the various types of methods employed, one can use to prevent or retard the corrosion of metals and alloys, one applies a layer of paint, plastic or other protective material on the surface or one covers with a layer zinc. We can also apply an electric current to the surface of the metal to reduce the potential difference between the metal and the environment or even by formulating anti-rust solutions or choosing certain chemicals as anti-corrosion to slow down the corrosion process. The use of inhibitors is one of the best techniques that ensure the protection of metallic materials. This research aims to evaluate the inhibition efficiency of the rosemary (REO) and Eucalyptus Essential Oils (EEO) on aluminum in 1 M hydrochloric acid. The inhibition efficiency of the EOs will be examined using electrochemical methods such as potentiodynamic and potentiostatic polarization, and electrochemical impedance spectroscopy. The results of this research will provide valuable information on the potential use of REO and EEO as eco-friendly corrosion inhibitors for metals in aqueous media. The inhibitory efficiency increases with the concentration of inhibitors and reaches a maximum value of 62% for Eucalyptus and 92% for Rosemary. These results testify to the mixed nature of the two inhibitors Rosemary and Eucalyptus with an anodic predominance. The transient electrochemical method attests to higher charge transfer resistances accompanied by lower and lower double-layer capacitance values when the concentration of rosemary and Eucalyptus increases. These results justify the adsorption of these inhibitors on the metal surface. The results from the three techniques used present a reasonable agreement between them. After testing three adsorption isotherms, it was found that the adsorption mechanism follows the Langmuir isotherm. The calculation of the atomic charges by the DFT/B3LYP method is carried out to assess the protective character of an inhibitor molecule adsorbed namely p-Cymene and Eucalyptol main constituents of the rosemary and eucalyptus essential oil. Monte Carlo Simulations (MC) and Molecular Dynamics (MD) are undertaken at 25°C, to obtain the interaction energy between the two inhibitors and the Al (111) interface.

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Section: Monte-carlo (Mc) and Molecular Dynamics (Md) Methodsmentioning

confidence: 99%

“…The binding energy being equal to the negative value of the interaction energy (Chafi et al, 2022;Qiang et al, 2016) :…”

Section: Monte-carlo (Mc) and Molecular Dynamics (Md) Methodsmentioning

confidence: 99%

Inhibition of corrosion of an aluminum alloy by Rosemary and Eucalyptus extracted oils in 1M hydrochloric acid medium: Experimental and theoretical study

Laihemdi

Barhoumi

Zarri

et al. 2023

Preprint

Self Cite

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“…Einh: the energy of the free inhibitor molecule. EAl+H2O: The energy of the aluminum surface and the H2O molecules together, the binding energy being equal to the negative value of the interaction energy [36][37][38]:…”

Section: Dynamics Molecular and Monte-carlo Simulationsmentioning

confidence: 99%

DFT , Monte Carlo and Molecular Dynamics modeling of the Carvacrol, Camphor and Linalool /Al(111) Interaction

Laihemdi,

Barhoumi,

Lizoul

et al. 2024

Turkish Computational and Theoretical Chemistry

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In this work, the interaction of three natural compounds: carvacrol (Inh-1), camphor (Inh-2), and linalool (Inh-3) on the Al(111) surface have been studied using DFT/B3LYP/6-31G(d,p), to understand adsorption behavior on the metal surface. The results obtained show a strong correlation between the inhibitory efficiency (IE%) of aluminum corrosion and the quantum chemical parameters of reactivity derived from DFT. In addition, the interactions between the three natural inhibitors and the aluminum surface were studied using Monte Carlo (MC) and molecular dynamics simulations, as a result, the three molecules have strong interactions with the metal surface and thus have excellent predictive power for inhibition against metal corrosion, the three corrosion inhibitors have higher inhibitory efficiency and can be used as inhibitors to minimize the corrosion rate of the metal, therefore, the efficiency of Inh-1 is more important than the efficiency of Inh-2 and Inh-3.

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“…Parameters such as contact time, pH, adsorbent concentration, adsorbate content were optimized. It also aims at exploring the best and isotherms models and studying thermodynamics values 19 .…”

Section: Introductionmentioning

confidence: 99%

إزالة صبغة الفوكسين القاعدية عن طريق الامتزاز على متراكب نانوي CuCo2O4 كسطح ماص نشط

Kadhim,

Al-Da’amy,

Kadhim

et al. 2024

Baghdad Sci.J

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This study involves the synthesis of CuCo2O4 spinel-type nanocomposite. This material was synthesized using the co-precipitation method and characterized by Fourier Transform Infrared Spectroscopy (FTIR), X-rays Diffraction (XRD), Field Emission Scanning Electron Microscopy (FESEM), and Atomic Force Microscopy (AFM). The activity of the synthesized materials was investigated by following removing basic fuchsine (BF) dye from its aqueous solution by adsorption. Different adsorption parameters were conducted involving the dose of adsorbent surface, time of adsorption, pH of the medium, and temperature. The optimum removal efficiency was around 97 % at contact time 5 minutes, 0.005g of dose the surface adsorbent, pH = 8 and 50 mg. L-1 concentration of dye. Thermodynamic parameters for the adsorption of this dye over the prepared materials were also conducted such as free energy (∆G) negative. While enthalpy (∆H) positive which indicates the adsorption was spontaneous and endothermic, also entropy (∆S) was positive shows the affinity of the adsorbent towards the adsorbate.

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Study of copper removal by modified biomaterials using the response surface methodology, DFT Calculation, and molecular dynamic simulation

Cited by 13 publications

References 75 publications

Inhibition of corrosion of an aluminum alloy by Rosemary and Eucalyptus extracted oils in 1M hydrochloric acid medium: Experimental and theoretical study

Inhibition of corrosion of an aluminum alloy by Rosemary and Eucalyptus extracted oils in 1M hydrochloric acid medium: Experimental and theoretical study

DFT , Monte Carlo and Molecular Dynamics modeling of the Carvacrol, Camphor and Linalool /Al(111) Interaction

إزالة صبغة الفوكسين القاعدية عن طريق الامتزاز على متراكب نانوي CuCo2O4 كسطح ماص نشط

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