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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 ...
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 ...
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 ...