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Quantum chemical calculations, molecular dynamic (MD) simulations and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 2: Bis-azo dye derivatives
(ELSEVIER SCIENCE BV, 2018)
The adsorption behavior and inhibition mechanism of five synthesized bis-azo dye (BAD) derivatives on the corrosion of iron in aerated HNO3 and NaOH were investigated by performing potentiostatic polarization, weight loss ...
Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches
(ROYAL SOC CHEMISTRY, 2016)
The adsorption and corrosion inhibition properties of some benzotriazole and phospono derivatives namely, 1-(2-pyrrolecarbonyl)-benzotriazole (PBTA), 1-(2-thienyLcarbonyl)-benzotriazole (TBTA), 2-phosphonoacetic acid (PAA) ...
Quantum Chemical Studies on the Corrosion Inhibition of Fe78B13Si9 glassy alloy in Na2SO4 Solution of Some Thiosemicarbazone Derivatives
(ESG, 2018)
In this study, the density functional theory (DFT) at the gradient-corrected correlation functional of Lee-Yang-Parr (B3LYP) functional with 6-311++G(2d,2p), correlation-consistent, polarized valence, X-zeta (cc-pVTZ) basis ...
A new equation for calculation of chemical hardness of groups and molecules
(TAYLOR & FRANCIS LTD, 2015)
Chemical hardness is considered to be a useful theoretical descriptor in many experimental and theoretical studies and this concept has several important applications in chemistry. In this study, an equation for atomic ...
Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion
(ELSEVIER SCIENCE BV, 2016)
DFT and Monte Carlo simulation were performed on three Schiff bases namely, 4-(4-bromophenyl)-N'-(4-methoxybenzylidene)thiazole-2-carbohydrazide (BMTC), 4-(4-bromophenyl)-N'-(2,4-dimethoxybenzylidene)thiazole-2-carbohydrazide ...
Toward understanding the adsorption mechanism of large size organic corrosion inhibitors on an Fe(110) surface using the DFTB method
(ROYAL SOC CHEMISTRY, 2017)
One of the effective methods developed to inhibit the corrosion of steel is the use of organic molecules as corrosion inhibitors. In particular, the design and synthesis of large size organic corrosion inhibitors draws ...
Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron
(ELSEVIER SCIENCE BV, 2016)
In the present study, to predict corrosion inhibition performances of 2-amino-4-(4-chlorophenyl)-thiazole (Inh1), 2-amino-4-(4-bromophenyl)-thiazole (Inh2), 4-(2-aminothiazole-4-yl)-phenol (Inh3), 5,5'-(ethane-1,2-diyldi ...
Equilibrium, thermodynamic, and kinetic modeling studies for the adsorptive removal of oxyanions from water
(TAYLOR & FRANCIS INC, DEC 2021)
Water is being contaminated by different oxyanions which have many negative effects on the human body. This study deals with the adsorptive removal of Cr2O7-2, AsO4-3, and ClO4-1 oxyanions from water using diethanolamino ...
Evaluation of the Anticancer and Biological Activities of Istaroxime via Ex Vivo Analyses, Molecular Docking and Conceptual Density Functional Theory Computations
(MDPI, 7 November)
Cancer is a disease that occurs as a result of abnormal or uncontrolled growth of cells due to DNA damage, among many other causes. Certain cancer treatments aim to increase the excess of DNA breaks to such an extent that ...
Investigating the optical, electronic, magnetic properties and DFT of NiO films prepared using RF sputtering with various argon pressures
(28.04.2023)
In this study, we investigated the structural, optical, magnetic, and conductive properties of nickel oxide (NiO)
films on glass substrates deposited using Radio Frequency (RF) magnetron sputtering with varying Ar ...