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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 ...
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 ...
A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron
(ELSEVIER SCIENCE BV, 2017)
In this computational study, the adsorption and corrosion inhibition properties of some novel quinoline derivatives namely, 2-amino-7-hydroxy-4-phenyl-1,4-dihydroquinoline-3-carbonitrile (Q1), 2-amino-7-hydroxy-4-(p-toly ...
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 ...
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 ...