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Anticorrosion potential of domperidone on copper in different concentration of hydrochloric acid solution
(TAYLOR & FRANCIS LTD, 2018)
The inhibition performance of domperidone on the corrosion of copper in different concentration of HCl solution has been investigated by electrochemical, weight loss, and surface analysis, and theoretical calculation ...
Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds
(ELSEVIER SCIENCE BV, 2016)
The maximum hardness (MHP) and minimum polarizability (MPP) principles have been analyzed using the relationship among the lattice energies of ionic compounds with their electronegativities, chemical hardnesses and ...
Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms
(ELSEVIER SCIENCE BV, 2017)
Steel is an important material in industry. Adding heterocyclic organic compounds have proved to be very efficient for steel protection. There exists an empirical rule that the general trend in the inhibition efficiencies ...
A novel method for the calculation of bond stretching force constants of diatomic molecules
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)
Chemical hardness is one of the chemical reactivity descriptors of chemical species and this concept has widely benefited from the development of Density Functional Theory (DFT). In the present report, chemical hardness ...
A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity
(ELSEVIER SCIENCE BV, 2015)
In particular, in organic chemistry, the electronegativity of functional groups are taken into consideration significantly to predict reaction mechanism and to explain inductive effects of functional groups. In the present ...
Computational, Monte Carlo simulation and experimental studies of some arylazotriazoles (AATR) and their copper complexes in corrosion inhibition process
(ELSEVIER SCIENCE BV, 2018)
The inhibition properties of three synthesized 3-(-arylazo)-1, 2, 4-triazole (AATR) derivatives were investigated for copper corrosion in aerated 0.5 M HNO3 acid using potentiodynamic polarization, cyclic voltammetry, and ...
A Simple Method for the Calculation of Lattice Energies of Inorganic Ionic Crystals Based on the Chemical Hardness
(AMER CHEMICAL SOC, 2015)
This paper presents a new technique for estimation of lattice energies of inorganic ionic compounds using a simple formula. This new method demonstrates the relationship between chemical hardness and lattice energies of ...
An alternative approach on the calculation of cohesive energy density and isothermal compressibility of alkali metal halides
(TAYLOR & FRANCIS LTD, 2017)
In the present paper, new and useful theoreticalmethods for the estimation of cohesive energy density (Ced) and isothermal compressibility (k(T)) of alkali metal halides are described. The mentioned theoretical methods ...
Toward understanding the anticorrosive mechanism of some thiourea derivatives for carbon steel corrosion: A combined DFT and molecular dynamics investigation
(ACADEMIC PRESS INC ELSEVIER SCIENCE, 2017)
The mutually corroborated density functional theory (DFT) and molecular dynamics (MD) simulation methodology were employed to evaluate the inhibition performance of three thiourea derivatives (Inhl, Inh2, and Inh3) on ...
Theoretical modeling and molecular level insights into the corrosion inhibition activity of 2-amino-1,3,4-thiadiazole and its 5-alkyl derivatives
(ELSEVIER SCIENCE BV, 2016)
Density functional theory (DFT) with two functionals, namely B3LYP and CAM-B3LYP with the 6-311 + +G(d,p) basis set was performed on six 2-amino-5-alkyl-1,3,4-thiadiazole derivatives (IC-2 to IC-13) used as corrosion ...