Browsing by Author "Kaya, Savas"
Now showing items 21-37 of 37
-
The nucleophilicity equalization principle and new algorithms for the evaluation of molecular nucleophilicity
Kaya, Savas; Kaya, Cemal; Islam, Nazmul (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. ... -
On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride
Chamorro, Eduardo; Duque-Norena, Mario; Kaya, Savas; Rincon, Elizabeth; Perez, Patricia (SPRINGER, 2018)The sequence of the electronic flow driving the hydrometallation of acetylene by lithium hydride (and that of the opposite beta-hydride elimination reaction from the alkenyl metal intermediate), was examined within the ... -
Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron
Kaya, Savas; Guo, Lei; Kaya, Cemal; Tuzun, Burak; Obot, I. B.; Touir, Rachid; Islam, Nazmul (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) ... -
Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron
Kaya, Savas; Kaya, Cemal; Guo, Lei; Kandemirli, Fatma; Tuzun, Burak; Ugurlu, Ilkay; Madkour, Loutfy H.; Saracoglu, Murat (ELSEVIER SCIENCE BV, 2016)In the present study, to predict corrosion inhibition performances of 2-amino-4-(4-chlorophenyl)-thiazole (Inh1), 2-amino-4-(4-bromophenyl)-thiazole (Inh2), 4-(2-aminothiazole-4-yl)-phenol (Inh3), 5,5'-(ethane-1,2-diyldi ... -
Quantum chemical calculations, molecular dynamic (MD) simulations and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 2: Bis-azo dye derivatives
Madkour, Loutfy H.; Kaya, Savas; Guo, Lei; Kaya, Cemal (ELSEVIER SCIENCE BV, 2018)The adsorption behavior and inhibition mechanism of five synthesized bis-azo dye (BAD) derivatives on the corrosion of iron in aerated HNO3 and NaOH were investigated by performing potentiostatic polarization, weight loss ... -
Quantum chemical calculations, molecular dynamics simulation and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 1: Mono-azo dye derivatives
Madkour, Loutfy H.; Kaya, Savas; Kaya, Cemal; Guo, Lei (ELSEVIER SCIENCE BV, 2016)This study consists of two parts. In the first part, the inhibitive performance of six mono-azo dye (MAD_ 1 6 ) derivatives was investigated experimentally (gravimetric, thermometric, UVvisible spec-trophotometric and ... -
Quantum Chemical Studies on the Corrosion Inhibition of Fe78B13Si9 glassy alloy in Na2SO4 Solution of Some Thiosemicarbazone Derivatives
Saracoglu, Murat; Elusta, Mahmooud Ibrahim A.; Kaya, Savas; Kaya, Cemal; Kandemirli, Fatma (ESG, 2018)In this study, the density functional theory (DFT) at the gradient-corrected correlation functional of Lee-Yang-Parr (B3LYP) functional with 6-311++G(2d,2p), correlation-consistent, polarized valence, X-zeta (cc-pVTZ) basis ... -
Relationships between lattice energies of inorganic ionic solids
Kaya, Savas (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 ... -
A Simple Method for the Calculation of Lattice Energies of Inorganic Ionic Crystals Based on the Chemical Hardness
Kaya, Savas; Kaya, Cemal (AMER CHEMICAL SOC, 2015)This paper presents a new technique for estimation of lattice energies of inorganic ionic compounds using a simple formula. This new method demonstrates the relationship between chemical hardness and lattice energies of ... -
Specific Adsorption of Halide Ions on Iron Surface: A Combined Electrochemical and Monte Carlo Simulation Investigation
Guo, Lei; Ou, Yiman; Shen, Xun; Kaya, Savas; Shi, Wei; Zhang, Renhui; Zheng, Xingwen; Wang, Junjun (ESG, 2017)The specific adsorption effect of halide ions (i.e., Cl-, Br-, I-) on the surface of mild steel in acid media has been explored by electrochemical and Monte Carlo simulating methods. The electrochemical impedance spectroscopy ... -
Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches
Kaya, Savas; Banerjee, Priyabrata; Saha, Sourav Kr.; Tuzun, Burak; Kaya, Cemal (ROYAL SOC CHEMISTRY, 2016)The adsorption and corrosion inhibition properties of some benzotriazole and phospono derivatives namely, 1-(2-pyrrolecarbonyl)-benzotriazole (PBTA), 1-(2-thienyLcarbonyl)-benzotriazole (TBTA), 2-phosphonoacetic acid (PAA) ... -
Theoretical evaluation of triazine derivatives as steel corrosion inhibitors: DFT and Monte Carlo simulation approaches
Obot, I. B.; Kaya, Savas; Kaya, Cemal; Tuzun, Burak (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 ... -
Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms
Guo, Lei; Obot, Ime Bassey; Zheng, Xingwen; Shen, Xun; Qiang, Yujie; Kaya, Savas; Kaya, Cemal (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 ... -
Theoretical modeling and molecular level insights into the corrosion inhibition activity of 2-amino-1,3,4-thiadiazole and its 5-alkyl derivatives
Wazzan, Nuha A.; Obot, I. B.; Kaya, Savas (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 ... -
Toward understanding the adsorption mechanism of large size organic corrosion inhibitors on an Fe(110) surface using the DFTB method
Guo, Lei; Qi, Chengwei; Zheng, Xingwen; Zhang, Renhui; Shen, Xun; Kaya, Savas (ROYAL SOC CHEMISTRY, 2017)One of the effective methods developed to inhibit the corrosion of steel is the use of organic molecules as corrosion inhibitors. In particular, the design and synthesis of large size organic corrosion inhibitors draws ... -
Toward understanding the anticorrosive mechanism of some thiourea derivatives for carbon steel corrosion: A combined DFT and molecular dynamics investigation
Guo, Lei; Kaya, Savas; Obot, Ime Bassey; Zheng, Xingwen; Qiang, Yujie (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 ...