The inhibitory behavior of L-Cysteine (Cys) and its derivatives towards iron corrosion through density functional theory (DFT) was investigated. The current research study undertakes a rigorous evaluation of global as well as local reactivity descriptors of the Cys in protonated as well as neutral forms and the changes in reactivity after the combination of Cys into di- and tripeptides. The inhibitory effect of di- and tri-peptides increases since, in the molecular structure, the number of reaction centers increase. We computed the adsorption energies (Eads) and low energy complexes with most stability for the adsorption of small peptides and Cys amino acids onto the surfaces of Fe (1 1 1). We found that the adsorption of tri-peptides onto

This contribution investigates structural, electronic, and optical properties of cubic barium titanate (BaTiO3) perovskites using first-principles calculations of density functional theory (DFT). Generalized gradient approximations (GGA) alongside with PW91 functional have been implemented for the exchange–correlation potential. The obtained results display that BaTiO3 exhibits a band gap of 3.21 eV which agrees well with the previously experimental and theoretical literature. Interestingly, our results explore that when replacing Pd atom with Ba and Ti atoms at 0.125 content a clear decrease in the electronic band gap of 1.052 and 1.090 eV located within the visible range of electromagnetic wavelengths (EMW). Optical parameters such as a

The hydroisomerization of n-decane was studied on SAPO-11 catalyst. Catalyst of 0.25wt.%Pt/SAPO-11 was prepared locally and used in the present work. The hydroconversion performed in a continuous fixed-bed laboratory reaction unit. Experiments of n-decane isomerization were performed in a temperature range of 200 to 275°C,LHSV range of 0.5-2 h-1, and hydrogen to decane mole ratio of 2.1-8.2. The results show that the n-decane conversion increases with increasing temperature and  decreasing LHSV , the maximum conversion 56.77 % was achieved at temperature 275°C and LHSV of 0.5 h-1. The kinetic of n-decane isomerization was also studied and the reaction was first order. The kinetic analysis also showed that the activation energy eq

Hydroisomerization of Iraqi light naphtha was studied on prepared Ni-Pt/H-mordenite catalyst at a temperature range of 220-300°C, hydrogen to hydrocarbon molar ratio of 3.7, liquid hourly space velocity (LHSV) 1 hr^-1 and at atmospheric pressure.

The result shows that the hydrisomerization of light naphtha increases with the increase in reaction temperature at constant LHSV. However, above 270 ⁰C the isomers formation decreases and the reaction is shifted towards the hydrocracking reaction, a higher octane number of naphtha was formed at 270 °C.

The research aims to determine the factors affecting the woman’s use of electronic marketing in social networking sites, and to know the extent of the sample’s use of social networking sites for electronic shopping purposes. The research tool used the questionnaire form that was designed in its final form after presenting it to the arbitrators and it included a set of questions and a five-Likert scale, and used the spss statistical program to perform the statistical operations that were laid out in tables showing the frequencies, percentages and percentages Salary, mean, standard deviation, and correlation using the Spearman correlation coefficient, the Ka2 square test, the F test, the Alpha Cronbach test, and arrived at Searching to

Density functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were ca

In this work chemical vapor deposition method (CVD) for the production of carbon nanotubes (CNTs) have been improved by the addition of S. Steel mesh container (SSMC) inside which the catalyst (Fe/Al2O3) was placed. Scanning electron microscopy (SEM) investigation method used to study nanotubes produced, showed that high yield of two types of (CNTs) obtained, single wall carbon nanotube (SWCNTs) with diameter and length of less than 50nm and several micrometers respectively and nanocoil tubes with a diameter and length of less than 100nm and several micrometers respectively. The chemical analysis of (CNTs) reveals that the main component is carbon (94%) and a little amount of Al (0.32%), Fe (2.22%) the reminder is oxygen. It was also fou