Journal ArticleDOI
Molecular dynamics and density functional theory study on relationship between structure of imidazoline derivatives and inhibition performance
TLDR
In this paper, the adsorption behavior of the two imidazoline derivatives on Fe surface has been studied using molecular dynamics (MD) method and density functional theory, and the results indicated that the two derivatives could both adsorb on the Fe surface firmly through the IMD ring and heteroatoms, the two inhibitors both have excellent corrosion inhibition performance.About:
This article is published in Corrosion Science.The article was published on 2008-07-01. It has received 283 citations till now. The article focuses on the topics: Imidazoline receptor.read more
Citations
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Density functional theory and molecular dynamics simulation study on corrosion inhibition performance of mild steel by mercapto-quinoline Schiff base corrosion inhibitor
Sourav Kr. Saha,Sourav Kr. Saha,Pritam Ghosh,Abhiram Hens,Abhiram Hens,Naresh Chandra Murmu,Priyabrata Banerjee,Priyabrata Banerjee +7 more
TL;DR: In this article, the corrosion inhibition mechanism of two mercapto-quinoline Schiff bases, eg., 3-phenylimino)methylquinoline-2-thiol (PMQ) and 3-5-methylthiazol 2-yliminoylmethyl quinoline-quinoline (MMQT), on mild steel surface is investigated by quantum chemical calculation and molecular dynamics simulation.
Journal ArticleDOI
Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1M HCl
TL;DR: In this article, the abilities of phthalazine derivatives, including PT, phthalazone (PTO) and phthalhydrazide (PTD), to inhibit the corrosion of mild steel in 1M HCl at 30°C were studied using electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization measurements.
Journal ArticleDOI
Performance and theoretical study on corrosion inhibition of 2-(4-pyridyl)-benzimidazole for mild steel in hydrochloric acid
TL;DR: In this paper, the authors investigated the inhibition performance of 2-(4-pyridyl)-benzimidazole (PBI) against corrosion of mild steel in 1.0 M HCl by weight loss and electrochemical measurements.
Journal ArticleDOI
Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives
Ime B. Obot,Zuhair M. Gasem +1 more
TL;DR: In this article, the adsorption properties of three pyrazine compounds for steel corrosion was investigated by quantum chemical calculation and quenched force-field molecular dynamics simulation, where global reactivity parameters such as EHOMO, ELUMO, the energy gap (ELUMO−−EHOMO), dipole moment, have been calculated and discussed.
Journal ArticleDOI
Experimental and theoretical evaluation of two pyridinecarboxaldehyde thiosemicarbazone compounds as corrosion inhibitors for mild steel in hydrochloric acid solution
TL;DR: In this article, the effect of Schiff's base derivatives on the corrosion of mild steel in 1.0 M HCl solution was studied by electrochemical techniques, SEM and theoretical calculation methods.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Book
Density-functional theory of atoms and molecules
TL;DR: In this paper, a review of current studies in density functional theory and density matrix functional theory is presented, with special attention to the possible applications within chemistry, including the concept of an atom in a molecule, calculation of electronegativities from the Xα method, pressure, Gibbs-Duhem equation, Maxwell relations and stability conditions.
Journal ArticleDOI
Density Functional Theory of Electronic Structure
TL;DR: In this article, the current status and trends of approximation methods (local density and generalized gradient approximations, hybrid methods) and the new light which density functional theory has been shedding on important concepts like electronegativity, hardness, and chemical reactivity index are discussed.
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