A comprehensive electronic-scale DFT modeling, atomic-level MC/MD simulation, and electrochemical/surface exploration of active nature-inspired phytochemicals based on Heracleum persicum seeds phytoextract for effective retardation of the acidic-induced corrosion of mild steel

2021 ◽  
Vol 331 ◽  
pp. 115764
Author(s):  
Amir Hossein Mostafatabar ◽  
Ghasem Bahlakeh ◽  
Bahram Ramezanzadeh ◽  
Ali Dehghani ◽  
Mohammad Ramezanzadeh
Keyword(s):  
Mild Steel ◽  
Md Simulation ◽  
Atomic Level ◽  
Dft Modeling ◽  
Surface Exploration ◽  
Heracleum Persicum ◽  
Active Nature

ELECTROCHEMICAL, DFT AND MD SIMULATION INVESTIGATIONS OF THE CORROSION INHIBITION PROPERTIES OF HETEROCYCLIC SULFIDE DERIVATIVES FOR MILD STEEL IN ACIDIC MEDIUM

2019 ◽  
Vol 27 (06) ◽  
pp. 1950165
Author(s):  
IMENE BENMAHAMMED ◽  
TAHAR DOUADI ◽  
SAIFI ISSAADI ◽  
DJAMEL DAOUD ◽  
SALAH CHAFAA
Keyword(s):  
Mild Steel ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Md Simulation ◽  
Electrochemical Impedance ◽  
Dft Method ◽  
Molecular Structures ◽  
Force Microscopy ◽  
Atomic Force ◽  
The Density Functional Theory

The study of the corrosion inhibition of mild steel in acid medium 1 M HCl by the Schiff base compounds named {4,4′-Bis(pyrrole-2-carboxaldehyde) diphenyl diimino sulfide (L1) and 4,4′-Bis(thiophene-2-carboxaldehyde) diphenyl diimino sulfide (L2)} was carried out using various techniques: weight loss measurements, polarization curves, electrochemical impedance spectroscopy (EIS), atomic force microscopy (AFM), Scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDS). The influence of the concentration, immersion time and temperature was examined and the mode of adsorption of these inhibitors on the surface of the metal was highlighted by assigning the appropriate isotherm. The experimental results indicate that these compounds are effective corrosion inhibitors and the inhibitory competence rises with increasing inhibitor concentration. The adsorption of these compounds on the mild steel surface obeys the isotherm of Langmuir. The correlation between the molecular structures and the inhibitory properties of the compounds studied was performed using the Density Functional Theory (DFT) method. Furthermore, molecular dynamics (MD) simulation has been taken into account. The results indicate that the adsorption energy of L1 was less than L2, which is in accordance with the experimentally determined inhibition effect.

Atomic-scale simulations of multiple ion–solid interactions and structural evolution in silicon carbide

2002 ◽  
Vol 17 (2) ◽  
pp. 259-262 ◽  
Author(s):  
F. Gao ◽  
W. J. Weber
Keyword(s):  
Md Simulation ◽  
Structural Evolution ◽  
Md Simulations ◽  
Atomic Level ◽  
Atomic Scale ◽  
Defect Clusters ◽  
Transmission Electron ◽  
Small Defect ◽  
Defect Accumulation ◽  
Antisite Defects

Molecular dynamics (MD) were employed in atomic-level simulations of fundamental damage production processes due to multiple ion–solid collision events in cubic SiC. Isolated collision cascades produce single interstitials, vacancies, antisite defects, and small defect clusters. As the number of cascades (or equivalent dose) increases, the concentration of defects increases, and the collision cascades begin to overlap. The coalescence of defects and clusters with increasing dose is an important mechanism leading to amorphization in SiC and is consistent with the homogeneous amorphization process observed experimentally in SiC. The driving force for the crystalline– amorphous (c–a) transition is the accumulation of both interstitials and antisite defects. High-resolution transmission electron microscopy (HRTEM) images of the defect accumulation process and loss of long-range order in the MD simulation cell are consistent with experimental HRTEM images and disorder measurements. Thus, the MD simulations provide atomic-level insights into the interpretation of experimentally observed features associated with multiple ion–solid collision events in SiC.

Adsorption and corrosion inhibition effect of Schiff base molecules on the mild steel surface in 1 M HCl medium: a combined experimental and theoretical approach

2015 ◽  
Vol 17 (8) ◽  
pp. 5679-5690 ◽  
Author(s):  
Sourav Kr. Saha ◽  
Alokdut Dutta ◽  
Pritam Ghosh ◽  
Dipankar Sukul ◽  
Priyabrata Banerjee
Keyword(s):  
Schiff Base ◽  
Mild Steel ◽  
Corrosion Inhibition ◽  
Theoretical Approach ◽  
Steel Surface ◽  
Md Simulation ◽  
Simulation Studies ◽  
Mild Steel Surface ◽  
Inhibition Effect ◽  
Hcl Medium

On mild steel surface in 1 M HCl medium corrosion inhibition performances of three Schiff base inhibitors (L1, L2 and L3) are investigated both experimentally and theoretically (DFT and MD simulation studies).

Effects of parameters on titanium nitride formation at atomic level

2021 ◽  
Author(s):  
Yanan Lv ◽  
Dong Chen
Keyword(s):  
Molecular Dynamics ◽  
Titanium Nitride ◽  
Md Simulation ◽  
Significant Contribution ◽  
Atomic Level ◽  
Atomic Diffusion ◽  
Formation Model ◽  
Atom Ratio ◽  
Nitride Formation ◽  
Formation Property

The effects of parameters on nanoscale titanium nitride during the formation process in ferrite were studied via the molecular dynamics (MD) simulation. The formation of titanium nitride was executed by employing a dislocation-motivated formation model in which the atomic diffusion has a significant contribution. The roles of N/Ti atom ratio, temperature and matrix defect were identified and the according nitride formation property was analyzed.

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