Published in 2016

Quantum chemical calculations, molecular dynamics simulation and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 1: Mono-azo dye derivatives

Quantum chemical calculations molecular dynamics simulation iron Mono-azo dye derivatives

Authors: Loutfy H. Madkour

Journal: Journal of the Taiwan Institute of Chemical Engineers Volume 68, November 2016, Pages 461-480

Description:

This study consists of two parts. In the first part, the inhibitive performance of six mono-azo dye (MAD_1–6) derivatives was investigated experimentally (gravimetric, thermometric, UV–visible spectrophotometric and electrochemical potentiostatic methods) and computationally against corrosion of Fe metal in 2 M HNO3 and 2 M NaOH solutions. Density functional theory (DFT) calculations and molecular dynamics simulation (MDS) approach were performed. Quantum chemical parameters such as the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap between ELUMO and EHOMO (ΔE), dipole moment (D), chemical hardness (η), softness (σ), electronegativity (χ), proton affinity, global electrophilicity (ω), global nucleophilicity (ε) and total energy (sum of electronic and zero-point energies) were calculated and discussed with the help of HF/SDD, HF/6-311 G, HF/6-31++G, B3LYP/SDD, B3LYP/6-311 G and B3LYP/6-31++G methods. Polarization measurements indicate that (MAD) compounds are of mixed-type inhibitor in acidic, act mainly as cathodic in alkaline solution. Kinetic model involving binding constant (Kb), active sites (1/y) and standard free energy values of adsorption (∆Go) were compared with the parameters of equilibrium constant (Kads), lateral interaction (f) and (∆Go), that obtained from Frumkin adsorption isotherm model. Then, we calculated binding energies on Fe (110) surface of the inhibitors. The theoretical data obtained are in good agreement with the experimental inhibition efficiency results.

Published in 2016

Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron

Authors: -

Journal: Journal of Molecular Liquids

Published in 2016

Experimental and computational studies on the inhibition performances of benzimidazole and its derivatives for the corrosion of copper in nitric acid

Authors: -

Journal: International Journal of Industrial Chemistry

Published in 2016

Experimental and computational studies on the inhibition performances of benzimidazole and its derivatives for the corrosion of copper in nitric acid

Authors: -

Journal: International Journal of Industrial Chemistry

Published in 2016

A novel method for synthesis of ethylsilicates and its applications

Authors: Omer Y. Alhussein, Elgorashi A.M. Elgorashi, Hossein Bayahia

Journal: Asian Journal of Chemistry

Published in 2016

Analysis and optimization of triacylglycerol synthesis in novel oleaginous Rhodococcus and Streptomyces strains isolated from desert soil

Authors: Annika Röttig, Philippa Hauschild, Mohamed H. Madkour, Ahmed M. Al-Ansari, Naief H. Almakishah, Alexander Steinbüchel

Journal: Journal of Biotechnology

Published in 2016

Bioactive palladium azomethine chelates, a review of recent research

Authors: A. M. Nassar

Journal: Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry

Published in 2016

Comparing the effects of titanium alloy and chrome cobalt in removable partial denture connectors on tooth mobility, bone loss and tissue reaction

Authors: -

Journal: Saudi Journal for Dental Research

Published in 2016

Easily attainable new approach to mass yield ferrocenyl Schiff base and different metal complexes of ferrocenyl Schiff base through convenient ultrasonication-solvothermal method

Authors: Ahmed Mourtada Elseman, Ahmed Esmail Shalan, Mohamed M. Rashad, Ali M. Hassan, Nabila M. Ibrahim, Amr M. Nassar

Journal: Journal of Physical Organic Chemistry

Published in 2016

Effect of Different Denture Base Materials and Changed Mouth Temperature on Dimensional Stability of Complete Dentures

Authors: -

Journal: International Journal of Dentistry