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

the influence of permeability tensor upon drainage of anisotropic soils under ponded water and steady recharge (rainfall) is theoretically investigated. Tensorial permeability has led to the formulation of mixed type partial differential equations. Since there is no analytical solution to this problem, the formulation is therefore solved numerically by the method of finite elements. The finite element formulation is implemented into a computer model which can be applied to any problem of seepage under steady state
conditions. Two different example problems representing two different flow conditions under full anisotropy have been studied. Results of the model for the isotropic case were checked against exact mathematical solutions de

The PbSe alloy was prepared in evacuated quarts tubs by the method of melt quenching from element, the PbSe thin films prepared by thermal evaporation method and deposited at different substrate temperature (Ts) =R.T ,373 and 473K . The thin films that deposited at room temperature (R.T=303)K was annealed at temperature, Ta= R.T, 373 and 473K . By depended on D.C conductivity measurements calculated the density of state (DOS), The density of extended state N(Eext) increases with increasing the Ts and Ta, while the density of localized state N(Eloc) is decreased . We investigated the absorption coefficient (?) that measurement from reflection and transmission spectrum result, and the effect of Ts and Ta on it , also we calculated the tai

The building of Basrah University located in a rural area at Gramat Ali, its consist of seven colleges and very high number of students, lecturers ,and employers. Therefore, the intersections which leading to university building suffer congestion at morning peak hour (8-9) A.M and evening peak hour (2-3) P.M. In this study we collected the data in intersections which leading to university building at peak hour at same time, then we had analysis this data by using the highway capacity manual (HCM) and program (HCS). Also, we collected that data in University entries with classification of vehicles according to types and number of passengers at peak hour. Then we studied the number of proposals to riddance the congestion, such as the effe

Chitosan (CH) / Poly (1-vinylpyrrolidone-co-vinyl acetate) (PVP-co-VAc) blend (1:1) and nanocomposites reinforced with CaCO3 nanoparticles were prepared by solution casting method. FTIR analysis, tensile strength, Elongation, Young modulus, Thermal conductivity, water absorption and Antibacterial properties were studied for blend and nanocomposites. The tensile results show that the tensile strength and Young’s modulus of the nanocomposites were enhanced compared with polymer blend [CH/(PVP-co-VAc)] film. The mechanical properties of the polymer blend were improved by the addition of CaCO3 with significant increases in Young’s modulus (from 1787 MPa to ~7238 MPa) and tensile strength (from 47.87 MPa to 79.75 MPa). Strong interfacial

In this paper, the effect of wear in the fluid film journal bearings on the dynamic behavior of rotor bearing system has been studied depending on the analytical driven of dynamic stiffness and damping coefficients of worn journal bearing. The finite element method was used to modeling rotor bearing system. The unbalance response, critical speed and natural frequency of rotor bearing system have been studied to determine the changes in these parameters due to wear. MATLAB software was used to find the analytical values of dynamic coefficients of journal bearing. The results of rotor mounted on fluid film journal bearings showed that the wear in journal bearing increases the amplitude of unbalance response and decrease critical speed, sta

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

Investigation of mesomorphic properties of new 1,3,4-thiadiazolines (which are synthesised via many steps in Scheme 1) was carried out in this study. These compounds are designed to have a heterocyclic unit, a carboxylate linkage group and a polar ether chain at the end of the molecule adjacent to the benzene ring, which enhance the dipolar interactions forces (varied from one to eight carbons) to investigate the association properties of their phases. The structure of the target compounds and the intermediates were confirmed by 1H NMR, 13C NMR, mass and FTIR spectral techniques. Polarised microscopic studies revealed that all the compounds in the series exhibited enantiotropic liquid crystalline properties. This was further confirmed using