Investigations on some coumarin based corrosion inhibitors for mild steel in aqueous acidic medium: Electrochemical, surface morphological, density functional theory and Monte Carlo simulation approach

2021 ◽  
Vol 329 ◽  
pp. 115531
Author(s):  
Dakeshwar Kumar Verma ◽  
Savaş Kaya ◽  
Elhachmia Ech-chihbi ◽  
Fadoua El-Hajjaji ◽  
Mayur Mausoom Phukan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Mild Steel ◽  
Acidic Medium ◽  
Density Functional ◽  
Corrosion Inhibitors ◽  
Simulation Approach ◽  
Functional Theory ◽  
Aqueous Acidic Medium

Synthesized photo-cross-linking chalcones as novel corrosion inhibitors for mild steel in acidic medium: experimental, quantum chemical and Monte Carlo simulation studies

RSC Advances ◽  
2015 ◽  
Vol 5 (94) ◽  
pp. 76675-76688 ◽  
Author(s):  
Baskar Ramaganthan ◽  
Mayakrishnan Gopiraman ◽  
Lukman O. Olasunkanmi ◽  
Mwadham M. Kabanda ◽  
Sasikumar Yesudass ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Mild Steel ◽  
Quantum Chemical ◽  
Acidic Medium ◽  
Corrosion Inhibitors ◽  
Cross Linking ◽  
Simulation Studies ◽  
Theoretical Methods ◽  
Chalcone Derivatives

Three new chalcone derivatives were synthesized, characterized, investigated for photo-cross-linking characteristics, and used as corrosion inhibitors for mild steel in 1 M HCl using electrochemical, spectroscopic and theoretical methods.

Structure of fully asymmetric mixed electrolytes around a charged nanoparticle: a density functional and simulation investigation

RSC Advances ◽  
2015 ◽  
Vol 5 (32) ◽  
pp. 25006-25013 ◽  
Author(s):  
Chandra N. Patra
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Systematic Study ◽  
Density Functional ◽  
Charge Asymmetry ◽  
Mixed Electrolytes ◽  
Functional Theory ◽  
Arbitrary Size

A systematic study on the structure of mixed electrolytes with arbitrary size and charge asymmetry around a charged nanoparticle is carried out using density functional theory and Monte Carlo simulation.

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