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 calculated. Based on previous researches, it is understood that the adsorption of dipeptides on the aforementioned moieties has a chemical nature. The protonation of configuration leads to an increase in the amount of energy of adsorption on the surface of metal among the inhibitors. Theoretically speaking, it is more likely for peptides to adsorb on the surface of iron, and this fact reveals that these moieties are highly effective in terms of inhibitive applications. According to the obtained findings, small peptides can be used as favorable “green” corrosion inhibitors.
Esterification reaction is most important reaction in biodiesel production. In this study, oleic acid was used as a suggested feedstock to study and simulate production of biodiesel. Batch esterification of oleic acid was carried out at operating conditions; temperature from 40 to 70 °C, ethanol to oleic acid molar ratio from 1/1 to 6/1, H2SO4 as the catalyst 1 and 5% wt of oleic acid, reaction time up to 180 min. The optimum conditions for the esterification reaction were molar ratio of ethanol/oleic acid 6/1, 5%wt H2SO4 relative to oleic acid, 70 °C, 90 min and conversion of oleic 0.92. The activation energy for the suggested model was 26625 J/mole for forward reaction and 42189 J/mole for equilibrium constant. The obtained results s
... Show MoreNowadays, due to our everyday stress and current stressful lifestyle, the loss of items appears a frequent issue and may be very inconvenient. In this regard, until the IoT becomes part of everyday life, we can use the software as an efficient tool to assist a person's searching, verifying, and finding lost belongings. This paper presents an Android-based application that we proposed and implemented to help users find lost items. Utilizing this software will enable the subscriber to record his request to the relevant authority. In addition, a special section offers to insert a contact telephone number or email to communicate between the person who found the item and the person who lost it. During testing, among other services, the p
... Show MoreAbstract In the current contribution, a novel binuclear nickel(II) and zinc(II) complexes were prepared from a hexadentate ligand prepared via condensation of 3,3'-Bipyridine-6,6'-dicarbaldehyde , 2-amino-5-chlorobenzaldehyde and 2-Aminophenol .The symmetric ligand (H2DTPE) and its metal complexes were illustrated utilizing various techniques of physicochemical containing magnetic moment, analytical analysis and spectroscopy of mass, IR, 13C and 1H NMR, TGA and UV-Vis. The particles of MO Nanoscale were created from the labeled complex applying the ways of pyrolysis and utilizing methods of XRD, FT-IR, and FE-SEM, that specified close compatibility with the typical pattern for nanoparticles of NiO, ZnO and appeared the reasonable size in
... Show MoreCoupling reaction of m-and p- amino acetop henone and p-amino benzoic acid with (LHistidine) gave the new bidentate azo ligands (L1, L2 and L3). The prepared ligands were identified by FT-IR, UV-Vis, 1HNMR and GC- mass sp ectroscopic technique. Treatment of the prepared ligands with the following metal ions (CoII, NiII, CuII, ZnII, CdII and HgII) in aqueous ethanol with a 1:2 M:L ratio and at optimum pH, yielded a series of neutral complexes of the general formula [M (L)2 Cl2]. The prepared complexes were characterized by using flame atomic absorption, FT-IR, UV-Vis and 1HNMR spectroscopic methods as well as magnetic susceptibility and conductivity measurements. Chloride ion content was also evaluated by (Mohr method). The nature of the com
... Show MoreThe purpose of my thesis is to synthesis two new bidentate ligands which were used to prepare series of metal complexes by reacting the ligands with (M+2 = Mn, Co, Ni, Cu, Cd and Hg) Succinyl chloride was used as starting material to synthesis two bidentate ligands (L1) and (L2) by reaction it with 4-chloroaniline (L1) and (4-aminoacetophenone) (L2) in dichloromethane as a solvent, that are: (L1) = N1,N4-bis (4-chloro phenyl ) succinamide (L2) =N1,N4-bis(4-acetylphenyl)succinamide The new ligands were characterize by using spectroscopic study (Fourier-transform infrared spectroscopy (FT-IR), electronic spectra ( UV-Vis) ,nuclear magnetic resonance(1H,13C-NMR), Mass spectra
... Show MoreSome metal ions (Mn+2, Co+2, Ni+2, Cu+2,Zn+2 and Cd+2) complexes of quodridentats Schiff base derived from (2-hydroxy benzaldehyde and 4,4'-methylenedianiline as primary ligand and 3-picoline (3-pic) secondary ligand have been synthesized and characterized on the basis of their 1H ,13C-NMR, FT-IR, UV-Vis spectroscopy, conductivity measurements, elemental analysis, and magnetic moments, metal to ligands ratio in all complexes has been found to be (1:1:2) (M:Schiff base:3-pic), Schiff base behaves as neutral tetra dentate ligand with (N2,O2) system from the results obtained, the following general formula has suggested for the prepared complexes [M+2(2-mbd)(3-pic)2] and octahedral stereochemistry, Where M+2 = (Mn , Co , Ni , Cu , Zn and Cd), 2
... Show MoreA new ligand N-((4-(phenylamino) phenyl) carbamothioyl) acetamide (PCA) was synthesized by reaction of (4-amino di phenyl amine) with (acetyl isothiocyante) by using acetone as a solvent. The prepared ligand(PCA) has been characterization by elemental analysis (CHNS), infrared(FT-IR),electronic spectral (UV-Vis)&1H,13C- NMR spectra. Some Divalent Metal ion complexes of ligand (PCA) were prepared and spectroscopic studies by infrared(FT-IR), electronic spectral (UV-Vis), molar conductance, magnetic susceptibility and atomic absorption. The results measured showed the formula ofFall prepared complexes were [M (PCA)2 Cl2] (M+2 = Mn, Co, Ni, CU, Zn, Cd &Hg),the proposed geometrical structure for all complexes wereeoctahedral.
EFFECT OF SPRAYING IRON AND ZINC CONCENTRATIONS IN GRAIN AND LEAF CONTENT FOR TWO VARIETIES OF WHEAT CROP
Markov chains are an application of stochastic models in operation research, helping the analysis and optimization of processes with random events and transitions. The method that will be deployed to obtain the transient solution to a Markov chain problem is an important part of this process. The present paper introduces a novel Ordinary Differential Equation (ODE) approach to solve the Markov chain problem. The probability distribution of a continuous-time Markov chain with an infinitesimal generator at a given time is considered, which is a resulting solution of the Chapman-Kolmogorov differential equation. This study presents a one-step second-derivative method with better accuracy in solving the first-order Initial Value Problem
... Show Morecontent Analysis for Some Type of Pillows used in Iraqi houses