Inhibition investigation and determination of some quantum chemical parameters of 1‐(4‐(dimethylamino)benzylidene)thiosemicarbazide on steel alloys in sulfuric acid medium

The inhibition effect of 1‐(4‐(dimethylamino)benzylidene)thiosemicarbazide (DBT) on the corrosion behavior of 304 stainless steel and mild steel in 0.5 M sulfuric acid solution was investigated using weight loss and potentiostatic polarization methods. The experimental results suggest that DBT inhibits the corrosion of the steels in acid solution. The inhibition efficiencies increased as the concentration of the compound was increased. The calculated inhibition efficiencies from the two investigated methods were in good agreement. Potentiostatic polarization measurements indicate that DBT acts as a mixed type inhibitor for both alloys. The adsorption of inhibitor on the steel surfaces obeys Langmuir adsorption isotherm. The structure of DBT was optimized using PM3 semi‐empirical method. Highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), energy levels, E_LUMO ? E_HOMO (energy gap), dipole moment (µ), and Mulliken charge densities for this molecule were computed and the adsorption mechanism was discussed. Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM) were used to characterize the surfaces of the alloys.     

Analytic determination of the effective thermal conductivity of PEM fuel cell gas diffusion layers

Accurate information on the temperature field and associated heat transfer rates are particularly important in devising appropriate heat and water management strategies in proton exchange membrane (PEM) fuel cells. An important parameter in fuel cell performance analysis is the effective thermal conductivity of the gas diffusion layer (GDL). Estimation of the effective thermal conductivity is complicated because of the random nature of the GDL micro structure. In the present study, a compact analytical model for evaluating the effective thermal conductivity of fibrous GDLs is developed. The model accounts for conduction in both the solid fibrous matrix and in the gas phase; the spreading resistance associated with the contact area between overlapping fibers; gas rarefaction effects in microgaps; and salient geometric and mechanical features including fiber orientation and compressive forces due to cell/stack clamping. The model predictions are in good agreement with existing experimental data over a wide range of porosities. Parametric studies are performed using the proposed model to investigate the effect of bipolar plate pressure, aspect ratio, fiber diameter, fiber angle, and operating temperature.     

Effect of Rock Wool Waste on Compressive Behavior of Pumice Lightweight Aggregate Concrete After Elevated Temperature Exposure

In the present study, the mechanical properties and the residual stress–strain behavior of lightweight concrete (LWC) containing pumice coarse aggregate and rock wool waste (consisting of mineral fibers) were explored prior to and following thermal loading. Key variables included the volume percentage of rock wool waste (0%, 2.5%, 5%, 7.5%, and 10%) and exposure temperature (20°C, 200°C, 400°C, and 600°C). Here, parameters playing a role in the compressive performance of LWC containing rock wool waste were examined. These parameters included the elastic modulus, compressive strength, strain at peak stress, ultimate strain, toughness index, stress–strain relationship, and failure mode. Then, several empirical relationships were proposed to predict different mechanical characteristics in terms of temperature and volume percentage of rock wool. Furthermore, the compressive strength, elastic modulus, and strain at peak stress values were compared to the prediction results of the ACI 216, EN 1994-1-2, ASCE, and CEB-FIP 1990 codes. The results demonstrated that the mechanical properties of the LWC specimens were degraded with temperature. The highest degradation in the temperature range under study occurred at 600°C, with around 50% and 80% drop in the compressive strength and elastic modulus, respectively. Furthermore, after exposure to 600°C, an increase of 2 to 2.8 folds occurred in the strain at peak stress and an increase of 2.6 to 3.4 folds occurred in the ultimate strain of the specimens relative to those at the ambient temperature. In the end, two stress–strain models were presented to capture the compressive performance of LWC including rock wool waste after elevated temperature exposure based on the empirical equations obtained for the mechanical characteristics. These models showed a relatively good correlation with the experimental data.

     

Prediction of time required for onset of convection in a porous medium saturated with oil and a layer of gas underlying the oil

The onset of convection for a viscous oil confined in a cylindrical porous medium and contacted with a gas to diffuse into it from below is investigated experimentally and theoretically. Two experiments are carried out, both at a specific reservoir temperature and pressure, starting with the medium saturated with the oil and bringing the gas into contact with it from the base. In the first experiment, the setup is arranged horizontally in order to determine the diffusion coefficient of gas in the absence of convection. In the second experiment, the setup is vertical to investigate the onset of convection. The pressure is maintained constant during both experiments and the volume of gas dissolving in oil is measured vs. time. The dissolved gas data obtained from the vertical experiment show a sharp slope change at the onset of convection. The observed onset time is in excellent agreement with the value obtained by means of an instability theory developed in this study.     

Experimental and theoretical investigation of organic compounds as inhibitors for mild steel corrosion in sulfuric acid medium

Three synthesized organic compounds were tested as corrosion inhibitors for mild steel in sulfuric acid medium by potentiostatic polarization, FTIR spectroscopy and SEM techniques. Quantum chemical parameters were also calculated to characterize adsorption mechanism. Acceptable correlations were obtained between inhibition efficiency and the calculated quantum chemical parameters. It was found that the investigated compounds exhibit a good inhibition effect especially at 8-10 ppm range concentration, which makes them commercially important. The adsorption of inhibitors on the surface obeys Langmuir adsorption isotherm. The values of activation energy and the thermodynamic parameters, such as K_ads, , and were calculated.     

Surface functionalization of SBA-15 nanorods for anticancer drug delivery

SBA-15 nanorods with high surface area (1010 m² g⁻¹) were functionalized by post grafting method with three different alkoxysilanes including (3-aminopropyl) triethoxysilane (APTES), 3-[bis(2-hydroxyethyl)amino] propyl triethoxysilane (HAPS) and 3-[2-(2-aminoethylamino) ethylamino] propyl trimethoxysilane (AEPS). The prepared materials were used as nanocarriers for an anticancer drug (gemcitabine). The obtained samples were characterized by SAXS, elemental analysis, TGA, N₂ adsorption/desorption, SEM, TEM, FTIR and UV spectroscopies. The adsorption and release properties of all samples were investigated. It was found that the surface functionalization increases the interaction between the carrier and gemcitabine and results in the loading enhancement of the drug. In addition, the adsorption of gemcitabine on the modified mesoporous matrix depends on the type and the amount of alkoxysilanes groups. The maximum content of the deposited drug in the modified SBA-15 nanorods is close to 22 wt.%. The rate of the drug release from the modified samples containing NH₂ groups on their surfaces is pH dependent.     

Investigation of corrosion performance of epoxy coating containing polyaniline nanoparticles

An emulsion polymerization of aniline was performed in a solution of dodecylbenzenesulfonic acid emulsifier, benzoyl peroxide oxidant and tartaric acid as dopant. The polyaniline-containing coating was applied over carbon steel panels and the polyaniline content in the coating was 1?%. The influence of reactants concentration on the morphological and anti-corrosive properties of polyaniline was investigated to determine the optimum conditions for the synthesis of polyaniline nanoparticles. The average size of particles determined by X-ray diffraction measurement was 70?C104?nm, which is found to be in agreement with the scanning electron microscopy results. Corrosion resistance of coatings was obtained using electrochemical techniques (electrochemical impedance spectroscopy and open circuit potential measurements) in 3.5?% sodium chloride solution. Nyquist diagrams showed two capacitance loops, one at high frequency range followed by a larger one at low frequencies due to coating and charge transfer resistance. The corrosion resistance values were found to decrease due to the corrosion of carbon steel in pinholes of the coating. For longer immersion times, the coating resistance values were found to increase due to the passivation effect of polyaniline. The results showed that epoxy coating with doped polyaniline nanoparticles is able to offer protection in sodium chloride solution.     

A Method for Calculation of Final Film Thickness in Free Coating of Viscoelastic Fluids onto a Vertical Surface

A method for the calculation of the final film thickness in free coating of a viscoelastic fluid onto a vertical surface withdrawn from its vessel is developed. The method is based on the definition of an objective function, the minimization of which guarantees that the kinematic as well as the dynamic conditions at the lower boundary of the dynamic meniscus region are simultaneously satisfied. A systematic approach is provided in order to localize the optimum value of the final film thickness within the optimization interval. It was observed that there was a clear relationship between the estimated final film thickness and the value of a parameter A. The closeness of this parameter to zero corresponds to the dynamic constraint being fulfilled at the lower boundary of the dynamic meniscus region. This relationship is used as an objective means of determining the direction to update the interval of optimization to obtain the final thickness of the film. The results of the proposed method are compared to the previous works on the free coating of viscoelastic fluids, which are based on a trial‐and‐error method. The performance of the previously applied rheological models to the formulation of the free coating process, mainly the modified Oldroyd models, is also compared by introducing the present method.     

Using GA–ANN algorithm to optimize soft magnetic properties of nanocrystalline mechanically alloyed Fe–Si powders

In this investigation a theoretical model based on artificial neural network (ANN) and genetic algorithm (GA) has been developed to optimize the magnetic softness in nanocrystalline Fe–Si powders prepared by mechanical alloying (MA). The ANN model was used to correlate the milling time, chemical composition, milling speed, and ball to powders ratio (BPR) to coercivity and crystallite size of nanocrystalline Fe–Si powders. The GA–ANN combined algorithm was incorporated to find the optimal conditions for achieving the minimum coercivity. By comparing the predicted values with the experimental data it is demonstrated that the combined GA–ANN algorithm is a useful, efficient and strong method to find the optimal milling conditions and chemical composition for producing nanocrystalline Fe–Si powders with minimum coercivity.