Search
Now showing items 11-20 of 32
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 ...
Absolute ion hydration enthalpies from absolute hardness and some VBT relationships
(ELSEVIER SCIENCE BV, 2018)
In the present work, absolute hydration enthalpies are calculated from ion absolute hardness for a series of +1 and -1 ions. The calculated values are compared with those previously reported (Housecroft, 2017) [2] and ...
A new method for calculation of molecular hardness: A theoretical study
(ELSEVIER SCIENCE BV, 2015)
The chemical hardness introduced by Pearson in 1960s is an extremely useful theoretical descriptor. It is apparent that principles such as hard and soft acids and bases (HSAB) and maximum hardness principle (PMH) related ...
Theoretical evaluation of triazine derivatives as steel corrosion inhibitors: DFT and Monte Carlo simulation approaches
(SPRINGER, 2016)
Density functional theory (DFT) calculations and atomistic Monte Carlo simulations were performed on hexahydro-1,3,5-triphenyl-s-triazine (Inh1), hexahydro-1,3,5-p-tolyl-s-triazine (Inh2), hexahydro-1,3,5-p-methoxyphenyl ...
Influence of the Alkyl Chain Length of Alkyltriazoles on the Corrosion Inhibition of Iron: A DFTB Study
(AMER INST PHYSICS, 2018)
Steel is an important material and has been widely used in today's industrial production. Using organic corrosion inhibitors is an effective means to prevent steel from corrosion. Generally, the molecular structures of ...
The nucleophilicity equalization principle and new algorithms for the evaluation of molecular nucleophilicity
(ELSEVIER SCIENCE BV, 2016)
In this work, we have attempted to explore whether the nucleophilicity equalization principle can be conceived analogous to the well-established electronegativity, hardness, and electrophilicity equalization principle. ...
Relationships between lattice energies of inorganic ionic solids
(ELSEVIER SCIENCE BV, 2018)
Lattice energy, which is a measure of the stabilities of inorganic ionic solids, is the energy required to decompose a solid into its constituent independent gaseous ions. In the present work, the relationships between ...
The effect of an N- heterocyclic compound on corrosion inhibition of J55 steel in sweet corrosive medium
(ROYAL SOC CHEMISTRY, 2019)
The corrosion inhibition behavior of a naphthoxazinone derivative 1-phenyl-1,2-dihydronaphtho[1,2-e][1,3]oxazin-3-one (PNO) on J55 steel in 3.5 wt% NaCl solution saturated with carbon dioxide was evaluated using weight ...
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. ...