Browsing by Author "Kaya, Savas"
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Absolute ion hydration enthalpies from absolute hardness and some VBT relationships
Kaya, Savas; de Farias, Robson Fernandes (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 ... -
An alternative approach on the calculation of cohesive energy density and isothermal compressibility of alkali metal halides
Kaya, Savas; Kaya, Cemal (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 ... -
Anticorrosion potential of domperidone on copper in different concentration of hydrochloric acid solution
Zhou, Yang; Guo, Lei; Zhao, Zhiheng; Zheng, Sisi; Xu, Yue; Xiang, Bin; Kaya, Savas (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 ... -
Anticorrosive Effects of Some Thiophene Derivatives Against the Corrosion of Iron: A Computational Study
Guo, Lei; Safi, Zaki S.; Kaya, Savas; Shi, Wei; Tuzun, Burak; Altunay, Nail; Kaya, Cemal (FRONTIERS MEDIA SA, 2018)It is known that iron is one of the most widely used metals in industrial production. In this work, the inhibition performances of three thiophene derivatives on the corrosion of iron were investigated in the light of ... -
Chemical hardness-based prediction of the surface tension and enthalpy changes of sublimation for alkali halides
Kaya, Savas (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. ... -
A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron
Erdogan, Saban; Safi, Zaki S.; Kaya, Savas; Isin, Dilara Ozbakir; Guo, Lei; Kaya, Cemal (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 ... -
Computational, Monte Carlo simulation and experimental studies of some arylazotriazoles (AATR) and their copper complexes in corrosion inhibition process
Madkour, Loutfy H.; Kaya, Savas; Obot, Ime Bassey (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 ... -
Corrosion control of mild steel in 0.1 M H2SO4 solution by benzimidazole and its derivatives: an experimental and theoretical study
Zhou, Yang; Guo, Lei; Zhang, Shengtao; Kaya, Savas; Luo, Xiaofang; Xiang, Bin (ROYAL SOC CHEMISTRY, 2017)The corrosion inhibition performances of four imidazolium-based corrosion inhibitors on mild steel in acidic medium, namely benzimidazole (BI), 2-aminobenzimidazole (ABI), 2-phenylbenzimidazole (PBI), and omeprazole (OP) ... -
Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion
Obot, I. B.; Kaya, Savas; Kaya, Cemal; Tuzun, Burak (ELSEVIER SCIENCE BV, 2016)DFT and Monte Carlo simulation were performed on three Schiff bases namely, 4-(4-bromophenyl)-N'-(4-methoxybenzylidene)thiazole-2-carbohydrazide (BMTC), 4-(4-bromophenyl)-N'-(2,4-dimethoxybenzylidene)thiazole-2-carbohydrazide ... -
Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study
Kaya, Savas; Tuzun, Burak; Kaya, Cemal; Obot, Ime Bassey (ELSEVIER SCIENCE BV, 2016)Amino acids are biologically important organic compounds in the human body which contain two important functional groups namely: -NH2 (amine) and -COOH (carboxylic acid) in their structures. In the present work, corrosion ... -
The effect of an N- heterocyclic compound on corrosion inhibition of J55 steel in sweet corrosive medium
Singh, Ambrish; Ansari, K. R.; Quraishi, M. A.; Kaya, Savas; Banerjee, Priyabrata (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 ... -
Experimental and MDS studies of corrosion inhibition of carbon steel by saccharinate sodium
El Jaouhari, Abdelhadi; Kaya, Savas; Ben Jadi, Sana; Aouzal, Zaynab; Bouabdellaoui, Mimouna; Bazzaoui, El Arbi; Erdogan, Saban; Bazzaoui, Mohammed (ELSEVIER SCIENCE BV, 2018)This work describes the successful performance of saccharinate molecule as an ecological corrosion inhibitor for carbon steel in 3% NaCl solution. A combination of experimental results such as (XPS, Raman, OCP, EIS, and ... -
Influence of the Alkyl Chain Length of Alkyltriazoles on the Corrosion Inhibition of Iron: A DFTB Study
Guo, Lei; Wu, Min; Kaya, Savas; Chen, Meihang; Madkoure, Loutfy H. (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 ... -
Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds
Kaya, Savas; Kaya, Cemal; Islam, Nazmul (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 ... -
A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity
Kaya, Savas; Kaya, Cemal (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 ... -
A new equation for calculation of chemical hardness of groups and molecules
Kaya, Savas; Kaya, Cemal (TAYLOR & FRANCIS LTD, 2015)Chemical hardness is considered to be a useful theoretical descriptor in many experimental and theoretical studies and this concept has several important applications in chemistry. In this study, an equation for atomic ... -
New insights from the relation between lattice energy and bond stretching force constant in simple ionic compounds
Kaya, Savas; Chamorro, Eduardo; Petrov, Dimitar; Kaya, Cemal (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 new method for calculation of molecular hardness: A theoretical study
Kaya, Savas; Kaya, Cemal (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 ... -
A novel lattice energy calculation technique for simple inorganic crystals
Kaya, Cemal; Kaya, Savas; Banerjee, Priyabrata (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 ... -
A novel method for the calculation of bond stretching force constants of diatomic molecules
Kaya, Savas; Kaya, Cemal; Obot, I. B.; Islam, Nazmul (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 ...