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Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron
(ELSEVIER SCIENCE BV, 2016)
The adsorption and corrosion inhibition properties of three piperidine derivatives namely, (1-(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine 4 yl) 2,5-dimethoxybenzenesulfonamide (FMPPDBS), (1-(5-fluoro-2-(methylthio) ...
Chemical hardness-based prediction of the surface tension and enthalpy changes of sublimation for alkali halides
(TAYLOR & FRANCIS LTD, 2018)
A new theoretical route employing the concept of chemical hardness has been developed to predict the surface tension gamma and the changes of the standard enthalpies (CSEs) of sublimation Delta H-s(0) of alkali halides. ...
Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study
(ELSEVIER SCIENCE BV, 2016)
Amino acids are biologically important organic compounds in the human body which contain two important functional groups namely: -NH2 (amine) and -COOH (carboxylic acid) in their structures. In the present work, corrosion ...
Experimental and MDS studies of corrosion inhibition of carbon steel by saccharinate sodium
(ELSEVIER SCIENCE BV, 2018)
This work describes the successful performance of saccharinate molecule as an ecological corrosion inhibitor for carbon steel in 3% NaCl solution. A combination of experimental results such as (XPS, Raman, OCP, EIS, and ...
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
(ELSEVIER SCIENCE BV, 2016)
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, UVvisible spec-trophotometric and ...
New insights from the relation between lattice energy and bond stretching force constant in simple ionic compounds
(PERGAMON-ELSEVIER SCIENCE LTD, 2017)
Lattice energy and bond stretching force constant are two quantities considered in many fields of chemistry and physics. Both quantities can be used to describe the stability or reactivity of a simple system. In the present ...
On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride
(SPRINGER, 2018)
The sequence of the electronic flow driving the hydrometallation of acetylene by lithium hydride (and that of the opposite beta-hydride elimination reaction from the alkenyl metal intermediate), was examined within the ...
A novel lattice energy calculation technique for simple inorganic crystals
(ELSEVIER SCIENCE BV, 2017)
In this pure theoretical study, a hitherto unexplored equation based on Shannon radii of the ions forming that crystal and chemical hardness of any crystal to calculate the lattice energies of simple inorganic ionic crystals ...
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) ...