Search results for: hubble constants

Authors: Debabrata Auddya, Bradley J. Roth

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The mechanical bidomain model is used to describe a colony of cells growing on a substrate. Analytical expressions are derived for the intracellular and extracellular displacements. Mechanotransduction events are driven by the difference between the displacements in the two spaces, corresponding to the force acting on integrins. The equation for the displacement consists of two terms: one proportional to the radius that is the same in the intracellular and extracellular spaces (the monodomain term) and one that is proportional to a modified Bessel function that is responsible for mechanotransduction (the bidomain term). The model predicts that mechanotransduction occurs within a few length constants of the colony’s edge, and an expression for the length constant contains the intracellular and extracellular shear moduli and the spring constant of the integrins coupling the two spaces. The model predictions are qualitatively consistent with experiments on human embryonic stem cell colonies, in which differentiation is localized near the edge.

Keywords: cell colony, integrin, mechanical bidomain model, stem cell, stress-strain, traction force

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Authors: Roopam Gaur, K. Chandramani Singh, Radhapiyari Laishram

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In order to produce lead free piezoceramics with optimum piezoelectric and dielectric properties, KNN modified with Li+ (as an A site dopant) and Sb5+ (as a B site dopant) (K0.49Na0.49Li0.02) (Nb0.96Sb0.04) O3 (referred as KNLNS in this paper) have been synthesized using solid state reaction method and conventional sintering technique. The ceramics were sintered in the narrow range of 10500C-10900C for 2-3 hours to get precise information about sintering parameters. Detailed study of dependence of microstructural, dielectric and piezoelectric properties on sintering conditions was then carried out. The study suggests that the volatility of the highly hygroscopic KNN ceramics is not only sensitive to sintering temperatures but also to sintering durations. By merely reducing the sintering duration for a given sintering temperature we saw an increase in the density of the samples which was supported by the increase in dielectric constants of the ceramics. And since density directly or indirectly affects almost all the associated properties, other dielectric and piezoelectric properties were also enhanced as we approached towards the most suitable sintering temperature and duration combination.

Keywords: piezoelectric, dielectric, Li, Sb, KNN, conventional sintering

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Authors: Youb Said, Fourar Ali

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To describe the influence of bottom roughness on the free surface flows by numerical modeling, a two-dimensional model was developed. The equations of continuity and momentum (Naviers Stokes equations) are solved by the finite volume method. We considered a turbulent flow in an open channel with a bottom roughness. For our simulations, the K-ε model was used. After setting the initial and boundary conditions and solve the equations set, we were able to achieve the following results: vortex forming in the hollow causing substantial energy dissipation in the obstacle areas that form the bottom roughness. The comparison of our results with experimental ones shows a good agreement in terms of the results in the rough area. However, in other areas, differences were more or less important. These differences are in areas far from the bottom, especially the free surface area just after the bottom. These disagreements are probably due to experimental constants used by the k-ε model.

Keywords: modeling, free surface flow, turbulence, bottom roughness, finite volume, K-ε model, energy dissipation

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Authors: Zhixiang Li, Shuguang Yao, Wen Ma

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Coupler rubber buffer has been widely applied on the high-speed trains and the main function of the rubber buffer is dissipating the impact energy between vehicles. The rubber buffer consists of two groups of rubbers, which are both pre-compressed and then installed into the frame body. This work focuses on the energy absorption capacity of each group of buffers particularly. The quasi-static compression tests were carried out to obtain the pre-compression force and the load-defection response of the buffers. Then a finite element (FE) model was constructed using Ls_dyna program. The rubber material was modeled with a tabulated method easily, in which no more material constants need to be fitted. The simulation results agreed with the experimental results well. Numerical study of the buffers was performed using the validated FE model and the influence of the initial pressure on the buffers was obtained. In addition, the interaction between the two groups of buffers was also investigated and the optimum distribution of the two was found.

Keywords: initial pressure, rubber buffer, simulation, tabulated method

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Authors: O. M. Couto Junior, I. Matos, I. M. Fonseca, P. A. Arroyo, E. A. Silva, M. A. S. D. Barros

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This study was the adsorption of paracetamol from aqueous solutions on fixed beds of activated carbon from babassy coconut shell. Several operation conditions on the shape of breakthrough curves were investigated and proposed model is successfully validated with the literature data and obtained experimental data. The initial paracetamol concentration increases from 20 to 50 mg.L-1, and the break point time decreases, tb, from 18.00 to 10.50 hours. The fraction of unused bed length, HUNB, at break-through point is obtained in the range of 1.62 to 2.81 for 20 to 50 mg.L-1 of initial paracetamol concentration. The presence of Ca+2 and Mg+2 are responsible for increasing the hardness of the water, affects significantly the adsorption kinetics, and lower removal efficiency by adsorption of paracetamol on activated carbons. The axial dispersion coefficients, DL, was constants for concentrated feed solution, but this parameter has different values for deionized and hardness water. The mass transfer coefficient, Ks, was increasing with concentrated feed solution.

Keywords: paracetamol, adsorption, water hardness, activated carbon.

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Authors: McClain Thiel

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Object detection and localization has historically required two or more sensors due to the loss of information from 3D to 2D space, however, most surveillance systems currently in use in the real world only have one sensor per location. Generally, this consists of a single low-resolution camera positioned above the area under observation (mall, jewelry store, traffic camera). This is not sufficient for robust 3D tracking for applications such as security or more recent relevance, contract tracing. This paper proposes a lightweight system for 3D person tracking that requires no additional hardware, based on compressed object detection convolutional-nets, facial landmark detection, and projective geometry. This approach involves classifying the target into a demographic category and then making assumptions about the relative locations of facial landmarks from the demographic information, and from there using simple projective geometry and known constants to find the target's location in 3D space. Preliminary testing, although severely lacking, suggests reasonable success in 3D tracking under ideal conditions.

Keywords: monocular distancing, computer vision, facial analysis, 3D localization

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Authors: Martin Cermak, Tomas Karasek, Jaroslav Rojicek

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The key role in phenomenological modelling of cyclic plasticity is good understanding of stress-strain behaviour of given material. There are many models describing behaviour of materials using numerous parameters and constants. Combination of individual parameters in those material models significantly determines whether observed and predicted results are in compliance. Parameter identification techniques such as random gradient, genetic algorithm, and sensitivity analysis are used for identification of parameters using numerical modelling and simulation. In this paper genetic algorithm and sensitivity analysis are used to study effect of 4 parameters of modified AbdelKarim-Ohno cyclic plasticity model. Results predicted by Finite Element (FE) simulation are compared with experimental data from biaxial ratcheting test with semi-elliptical loading path.

Keywords: genetic algorithm, sensitivity analysis, inverse approach, finite element method, cyclic plasticity, ratcheting

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Authors: M. Akhlaque Ahmed, Maliha Afshan, Adeel Tahir

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Global and diffuse solar radiation studies have been carried out for the Capital city of Pakistan, Islamabad ( latitude 330 43’N and Longitude 370 71’E) to assess the solar potential of the area. The global and diffuse solar radiation were carried out using sunshine hour data for the above-mentioned area. Monthly total solar radiation is calculated through regression constants a and b through declination angle of the sun and sunshine hours and KT that is cloudiness index are used to calculate the diffuse solar radiation. Result obtained shows variation in the direct and diffuse component of solar radiation in summer and winter months for Islamabad. Diffuse solar radiation was found maximum in July, i.e., 32% whereas direct or beam radiation was found to be high in April to June, i.e., 73%. During July, August, and December, the sky was found cloudy. From the result, it appears that with the exception of monsoon month July and August the solar energy can be utilized very efficiently throughout the year in Islamabad.

Keywords: global radiation, Islamabad, diffuse radiation, sky condition, sunshine hour

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Authors: Chang Su Woo, Hyun Sung Park

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Useful lifetime evaluations of rail-pads were very important in design procedure to assure the safety and reliability. It is, therefore, necessary to establish a suitable criterion for the replacement period of rail pads. In this study, we performed properties and accelerated heat aging tests of rail pads considering degradation factors and all environmental conditions including operation, and then derived a lifetime prediction equation according to changes in hardness, thickness, and static spring constants in the Arrhenius plot to establish how to estimate the aging of rail pads. With the useful lifetime prediction equation, the lifetime of e-clip pads was 2.5 years when the change in hardness was 10% at 25°C; and that of f-clip pads was 1.7 years. When the change in thickness was 10%, the lifetime of e-clip pads and f-clip pads is 2.6 years respectively. The results obtained in this study to estimate the useful lifetime of rail pads for high speed trains can be used for determining the maintenance and replacement schedule for rail pads.

Keywords: rail pads, accelerated test, Arrhenius plot, useful lifetime prediction, mechanical engineering design

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Authors: Xiping Guo, Jing Li

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The microstructure of an Si-Al-Y co-deposition coating prepared on an Nb-Si based ultra high temperature alloy by pack cementation process at 1250°C for eight hours was studied. The results showed that the coating was composed of a (Nb,X)Si₂ (X represents Ti, Cr and Hf elements) outer layer, a (Ti,Nb)₅Si₄ middle layer and an Al, Cr-rich inner layer. For comparison, the oxidation behaviors of the coating at 800, 1050 and 1350°C were investigated respectively. Linear oxidation kinetics was found with the parabolic rate constants of 5.29×10⁻², 9×10⁻²and 5.81 mg² cm⁻⁴ h⁻¹, respectively. Catastrophic pesting oxidation has not been found at 800°C even for 100 h. The surface of the scale was covered by compact glassy SiO₂ film. The coating was able to effectively protect the Nb-Si based alloy from oxidation at 1350°C for at least 100 h. The formation process of the scale was testified following an epitaxial growth mechanism. The mechanism responsible for the oxidation behavior of the Si-Al-Y co-deposition coating at 800, 1050 and 1350°C was proposed.

Keywords: Nb-Si based ultra high temperature alloy, oxidation resistance, pack cementation, silicide coating, Al and Y modified

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Authors: Benamar Makhoukhi

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Clay ion-exchange using bismidazolium salts (MBIM) could provide organophilic clays materials that allow effective retention of polluting dyes. The present investigations deal with bentonite (Bt) modification using (ortho, meta and para) bisimidazolium cations and attempts to remove a synthetic textile dyes, such as (Telon-Orange, Telon-Red and Telon-Blue) by adsorption, from aqueous solutions. The surface modification of MBIM–Bt was examined using infrared spectroscopy (FTIR), X-ray diffraction (XRD) and thermogravimetric analysis (TGA). Adsorption tests applied to Telon dyes revealed a significant increase of the maximum adsorption capacity from ca. 21-28 to 88-108 mg.g-1 after intercalation. The highest adsorption level was noticed for Telon-Orange dye on the p-MBIM–Bt, presumably due higher interlayer space and better diffusion. The pseudo-first order rate equation was able to provide the best description of adsorption kinetics data for all three dyestuffs. The Langmuir and Freundlich adsorption models were applied to describe the equilibrium isotherms and the isotherm constants were also determined. The results show that MBIM–Bt could be employed as low-cost material for the removal of Telon dyes from effluents.

Keywords: Bentonite, Organoclay, Bisimidazolium, Dyes, Isotherms, Adsorption

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Authors: Seema Kothari, Dinesh Panday

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An observed correlation of the reaction rates with the changes in the nature of substituent present on one of the reactants often reveals the nature of transition state. Selective oxidation of organic compounds under non-aqueous media is an important transformation in synthetic organic chemistry. Inorganic chromates and dichromates being drastic oxidant and are generally insoluble in most organic solvents, a number of different chromium (VI) derivatives have been synthesized. Benzimidazolium dichromate (BIDC) is one of the recently reported Cr(VI) reagents which is neither hygroscopic nor light sensitive being, therefore, much stable. Not many reports on the kinetics of the oxidations by BIDC are seemed to be available in the literature. In the present investigation, the kinetics and mechanism of benzyl alcohol (BA) and a number of para- and meta-substituted benzyl alcohols by benzimidazolium dichromate (BIDC), in dimethyl sulphoxide, is reported. The reactions were followed spectrophotometrically at 364 nm by monitoring the decrease in [BIDC] for up to 85-90% reaction, the temperature being constant. The observed oxidation product is the corresponding benzaldehyde. The reactions were of first order with respect to each the alcohol and BIDC. The reactions are catalyzed by proton, and the dependence is of the form: kobs = a + b[H+]. The reactions thus follow both, an acid-dependent and acid-independent paths. The oxidation of [1,1 2H2]benzyl alcohol exhibited the presence of a substantial kinetic isotope effect ( kH/kD = 6.20 at 298 K ). This indicated the cleavage of a α-C-H bond in the rate-determining step. An analysis of the temperature dependence of the deuterium isotope effect showed that the loss of hydrogen proceeds through a concerted cyclic process. The rate of oxidation of BA was determined in 19 organic solvents. An analysis of the solvent effect by Swain’s equation indicated that though both the anion and cation-solvating powers of the solvent contribute to the observed solvent effect, the role of cation-solvation is major. The rates of the para and meta compounds, at 298 K, failed to exhibit a significant correlation in terms of Hammett or Brown's substituent constants. The rates were then subjected to analyses in terms of dual substituent parameter (DSP) equations. The rates of oxidation of the para-substituted benzyl alcohols show an excellent correlation with Taft's σI and σRBA values. However, the rates for the meta-substituted benzyl alcohols show an excellent correlation with σI and σR0. The polar reaction constants are negative indicating an electron-deficient transition state. Hence the overall mechanism is proposed to involve the formation of a chromate ester in a fast pre-equilibrium and then a decomposition of the ester in a subsequent slow step via a cyclic concerted symmetrical transition state, involving hydride-ion transfer, leading to the product. The first order dependence on alcohol may be accounted in terms of the small value of the formation constant of the ester intermediate. An another reaction mechanism accounting the acid-catalysis involve the formation of a protonated BIDC prior to formation of an ester intermediate which subsequently decomposes in a slow step leading to the product.

Keywords: benzimidazolium dichromate, benzyl alcohols, correlation analysis, kinetics, oxidation

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Authors: Berkay Ergene, Çağın Bolat

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In this study, we mainly focused on a simulation study regarding composite footbed in order to contribute to shoe industry. As a footbed, e-glass fiber reinforced polyurethane was determined since polyurethane based materials are already used for footbed in shoe manufacturing frequently. Flat, elliptical and rectangular grooved shoe soles were modeled and analyzed separately as TPU, 10% glass fiber reinforced, 30% glass fiber reinforced and 50% glass fiber reinforced materials according to their properties under three point bending and compression situations to determine the relationship between model, material type and mechanical behaviours of composite model. ANSYS 14.0 APDL mechanical structural module is utilized in all simulations and analyzed stress and strain distributions for different footbed models and materials. Furthermore, materials constants like young modulus, shear modulus, Poisson ratio and density of the composites were calculated theoretically by using composite mixture rule and interpreted for mechanical aspects.

Keywords: composite, elastic behaviour, footbed, simulation

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Authors: Abdalla A. Elbashir, Maali Saad Mokhtar, FakhrEldin O. Suliman

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The inclusion complexes of imazapyr (IMA) with 2-hydroxypropyl(β/γ) cyclodextrins (HP β/γ-CD), have been studied in aqueous media and in the solid state. In this work, fluorescence spectroscopy, electrospray-ionization mass spectrometry (ESI-MS), and HNMR were used to investigate and characterize the inclusion complexes of IMA with the cyclodextrins in solutions. The solid-state complexes were obtained by freeze-drying and were characterized by Fourier transform infrared spectroscopy (FTIR), and powder X-ray diffraction (PXRD). The most predominant complexes of IMA with both hosts are the 1:1 guest: host complexes. The association constants of IMA-HP β-CD and IMA-HP γ -CD were 115 and 215 L mol⁻¹, respectively. Molecular dynamic (MD) simulations were used to monitor the mode of inclusion and also to investigate the stability of these complexes in aqueous media at atomistic levels. The results obtained have indicated that these inclusion complexes are highly stable in aqueous media, thereby corroborating the experimental results. Additionally, it has been demonstrated that in addition to hydrophobic interactions and van der Waals interactions the presence of hydrogen bonding interactions of the type H---O and CH---O between the guest and the host have enhanced the stability of these complexes remarkably.

Keywords: imazapyr, inclusion complex, herbicides, 2-hydroxypropyl-β/γ-cyclodextrin

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Authors: Imad Eddine Charif, Sidi Mohamed Mekelleche, Didier Villemin

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The solvent effects on the keto-enol tautomeric equilibriums of acetylacetone and dimedone are theoretically investigated at the correlated Becke-3-parameter-Lee-Yang-Parr (B3LYP) and second-order Møller-Plesset (MP2) computational levels. The present study shows that the most stable keto tautomer of acetylacetone corresponds to the trans-diketo, E,Z form; while the most stable enol tautomer corresponds to the closed cis-enol,Z,Z form. The keto tautomer of dimedone prefers the trans diketo, E, E form; while the most stable enol tautomer corresponds to trans-enol form. The calculated free Gibbs enthalpies indicate that, in polar solvents, the keto-enol equilibrium of acetylacetone is shifted toward the keto tautomer; whereas the keto-enol equilibrium of dimedone is shifted towards the enol tautomer. The experimental trends of the change of equilibrium constants with respect to the change of solvent polarity are well reproduced by both B3LYP and MP2 calculations.

Keywords: acetylacetone, dimedone, solvent effects, keto-enol equilibrium, theoretical calculations

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Authors: Miguel A. Figueroa, José A. Lara-Ramos, Miguel A. Mueses

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Pharmaceutical residues are a section of emerging contaminants of anthropogenic origin that are present in a myriad of waters with which human beings interact daily and are starting to affect the ecosystem directly. Conventional waste-water treatment systems are not capable of degrading these pharmaceutical effluents because their designs cannot handle the intermediate products and biological effects occurring during its treatment. That is why it is necessary to hybridize conventional waste-water systems with non-conventional processes. In the specific case of an ozonation process, its efficiency highly depends on a perfect dispersion of ozone, long times of interaction of the gas-liquid phases and the size of the ozone bubbles formed through-out the reaction system. In order to increase the efficiency of these parameters, the use of a modified flotation cell has been proposed recently as a reactive system, which is used at an industrial level to facilitate the suspension of particles and spreading gas bubbles through the reactor volume at a high rate. The objective of the present work is the development of a mathematical model that can closely predict the kinetic rates of reactions taking place in the flotation cell at an experimental scale by means of identifying proper reaction mechanisms that take into account the modified chemical and hydrodynamic factors in the FeO-catalyzed Ozonation of Diclofenac aqueous solutions in a flotation cell. The methodology is comprised of three steps: an experimental phase where a modified flotation cell reactor is used to analyze the effects of ozone concentration and loading catalyst over the degradation of Diclofenac aqueous solutions. The performance is evaluated through an index of utilized ozone, which relates the amount of ozone supplied to the system per milligram of degraded pollutant. Next, a theoretical phase where the reaction mechanisms taking place during the experiments must be identified and proposed that details the multiple direct and indirect reactions the system goes through. Finally, a kinetic model is obtained that can mathematically represent the reaction mechanisms with adjustable parameters that can be fitted to the experimental results and give the model a proper physical meaning. The expected results are a robust reaction rate law that can simulate the improved results of Diclofenac mineralization on water using the modified flotation cell reactor. By means of this methodology, the following results were obtained: A robust reaction pathways mechanism showcasing the intermediates, free-radicals and products of the reaction, Optimal values of reaction rate constants that simulated Hatta numbers lower than 3 for the system modeled, degradation percentages of 100%, TOC (Total organic carbon) removal percentage of 69.9 only requiring an optimal value of FeO catalyst of 0.3 g/L. These results showed that a flotation cell could be used as a reactor in ozonation, catalytic ozonation and photocatalytic ozonation processes, since it produces high reaction rate constants and reduces mass transfer limitations (Ha > 3) by producing microbubbles and maintaining a good catalyst distribution.

Keywords: advanced oxidation technologies, iron oxide, emergent contaminants, AOTS intensification

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Authors: Dheepshika Kodieswaran

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The persisting problem in the world that continuously impose our planet at risk is the increasing amounts of recalcitrant. One such issue is the disposal of the Petroleum Refinery Sludge (PRS) which constitutes hydrocarbons that are hazardous to terrestrial and aquatic life. The comparatively safe approach to handling these wastes is by microbial degradation, while the other chemical and physical methods are either expensive and/or produce secondary pollutants. The bacterial and algal systems have different pathways for the degradation of hydrocarbons, and their growth rates vary. This study shows how different bacterial and microalgal strains degrade the polyaromatic hydrocarbon PAHs individually and their symbiotic influence on degradation as well. In this system, the metabolites and gaseous exchange help each other in growth. This method using also aids in the accumulation of lipids in microalgal cells and from which bio-oils can also be extracted. The bacterial strains used in this experiment are reported to be indigenous strains isolated from PRS. The target PAH studied were anthracene and pyrene for a period of 28 days. The PAH degradation kinetics best fitted the Gompertz model, and the order of the kinetics, rate constants, and half-life was determined.

Keywords: petroleum refinery sludge, co-culturing, polycyclic hydrocarbons, microalgal-bacterial consortia

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Authors: Francis O. Nwawuru, Jeremiah N. Ezeora

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In this paper, a new algorithm for solving the system of split equilibrium and fixed point problems in real Hilbert spaces is considered. The equilibrium bifunction involves a nite family of pseudo-monotone mappings, which is an improvement over monotone operators. More so, it turns out that the solution of the finite family of nonexpansive mappings. The regularized parameters do not depend on Lipschitz constants. Also, the computations of the stepsize, which plays a crucial role in the convergence analysis of the proposed method, do require prior knowledge of the norm of the involved bounded linear map. Furthermore, to speed up the rate of convergence, an inertial term technique is introduced in the proposed method. Under standard assumptions on the operators and the control sequences, using a modified Halpern iteration method, we establish strong convergence, a desired result in applications. Finally, the proposed scheme is applied to solve some optimization problems. The result obtained improves numerous results announced earlier in this direction.

Keywords: equilibrium, Hilbert spaces, fixed point, nonexpansive mapping, extragradient method, regularized equilibrium

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Authors: R. Narasimha Rao, Ch. Sri Chaitanya

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Syntactic foams are closed-cell foams with high specific strength and high compression strength. At Low speeds, the wear rate is sensitive to the sliding speeds and other tribological parameters like applied load and the sliding distance. In the present study, the tribological performance of the polymer-based syntactic foams was reported based on the experiments conducted on a pin-on-disc tribometer. The syntactic foams were manufactured with epoxy as the matrix and the cenospheres obtained from the thermal powerplants as the reinforcement. The experiments were conducted at a sliding speed of the 1 m/s. The applied load was varied from 1 kg to 5 kg up to a sliding distance of 3000 m. The wear rate increased with the sliding distance at lower loads. The trend was reversed at higher loads of 5kg. This may be due to the high plastic deformation at the initial stages when higher loads were applied. This was evident with the higher friction constants for the higher loads. The adhesive wear was found to be predominant for lower loads, while the abrasive wear tracks can be seen in micrographs of samples tested under higher loads.

Keywords: sliding speed, syntactic foams, tribological performance, wear rate

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Authors: I. Belbachir, T. Benabdallah, N. Belhadj

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The present research work describes the synthesis, through a multi-step strategy, as well as the structural characterization of a polydentate organic ligand, namely the bis(4-amino-5-mercapto-1,2,4-triazole-3-yl)butane (BAMT). The bis-triazolic ligand was characterized by different spectroscopic studies, in order to enlighten its coordination mode, in the neutral and deprotonated forms, towards cobalt(II), nickel(II) and copper(II) sulfates, in both solution and solid state. The stoichiometry of the complexes [neutral BAMT-metal] and [deprotonated BAMT-metal] was first established in a solution of DMF with each of the three metallic cations and their complexation constants calculated, allowing us to compare the stability of the various prepared complexes. The various complexes were finally isolated in the solid state and the coordination mode of neutral and deprotonated BAMT explored towards each of the three metallic sulfates. The establishment of some ligand field parameters (Dq, B, β…) by electronic spectroscopy finally allowed to compare the coordination modes of BAMT towards each of the three metals and to highlight the influence of the deprotonation on the complexing properties of the bis-triazolic ligand.

Keywords: 1, 2, 4-triazol, bis-1, 2, 4-triazol, metallic complexes, coordination in solution and solid state

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Authors: H. Krarcha

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The structural, elastic, vibrational and thermal properties of AHfO3 compounds with the cubic perovskites structure have been investigated, by employing a first principles method, using the plane wave pseudo potential calculations (PP-PW), based on the density functional theory (DFT), within the local density approximation (LDA). The optimized lattice parameters, independent elastic constants (C11, C12 and C44), bulk modulus (B), compressibility (b), shear modulus (G), Young’s modulus (Y ), Poisson’s ratio (n), Lame´’s coefficients (m, l), as well as band structure, density of states and electron density distributions are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time the numerical estimates of elastic parameters of the polycrystalline AHfO3 ceramics (in framework of the VoigteReusseHill approximation) are performed. The quasi-harmonic Debye model, by means of total energy versus volume calculations obtained with the FP-LAPW method, is applied to study the thermal and vibrational effects. Predicted temperature and pressure effects on the structural parameters, thermal expansions, heat capacities, and Debye temperatures are determined from the non-equilibrium Gibbs functions.

Keywords: Hafnium, elastic propreties, first principles calculation, perovskite

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Authors: Benallou Yassine, Amara Kadda, Bouazza Boubakar, Soudini Belabbes, Arbouche Omar, M. Zemouli

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The study of the pressure effect on the materials, their functionality and their properties is very important, insofar as it provides the opportunity to identify others applications such the optical properties in the alkaline earth chalcogenides, as like the SrS. Here we present the first-principles calculations which have been performed using the full potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation developed by Perdew–Burke–Ernzerhor for solids (PBEsol). The calculated structural parameters like the lattice parameters, the bulk modulus B and their pressure derivative B' are in reasonable agreement with the available experimental and theoretical data. In addition, the elastic properties such as elastic constants (C11, C12, and C44), the shear modulus G, the Young modulus E, the Poisson’s ratio ν and the B/G ratio are also given. The treatments of exchange and correlation effects were done by the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential for the electronic. The pressure effect on the electronic properties was visualized by calculating the variations of the gap as a function of pressure. The obtained results are compared to available experimental data and to other theoretical calculations

Keywords: SrS, GGA-PBEsol+TB-MBJ, density functional, Perdew–Burke–Ernzerhor, FP-LAPW, pressure effect

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Authors: Afaf Bouchoucha, Karima Si Larbi, Mohamed Amine Bourouaia, Salah.Boulanouar, Safia.Djabbar

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The synthesis, characterization and comparative biological study of manganese (II) and copper (II) complexes with an heterocyclic ligand used in pharmaceutical field (Scheme 1), were reported. Two kinds of complexes were obtained with derivative sulfonamide, [M (L)₂ (H₂O)₂].H₂O and [M (L)₂ (Cl)₂]3H₂O. These complexes have been prepared and characterized by elemental analysis, FAB mass, ESR magnetic measurements, FTIR, UV-Visible spectra and conductivity. Their stability constants have been determined by potentiometric methods in a water-ethanol (90:10 v/v) mixture at a 0.2 mol l-1 ionic strength (NaCl) and at 25.0 ± 0.1 ºC using Sirko program. DFT calculations were done using B3LYP/6-31G(d) and B3LYP/LanL2DZ. The antimicrobial activity of ligand and complexes against the species Escherichia coli, P. aeruginosa, Klebsiella pneumoniae, S. aureus, Bacillus subtilisan, Candida albicans, Candida tropicalis, Saccharomyces, Aspergillus fumigatus and Aspergillus terreus has been carried out and compared using agar-diffusion method. Also, the toxicity study was evaluated on synchesis complexes using Mice of NMRI strain.

Keywords: hetterocyclic ligand, complex, stability constant, antimicrobial activity, DFT, acute and genotoxicity study

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Authors: Karkour Selma

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We conducted first principles full potential calculations using the Wien2k code to explore the structural, electronic, magnetic, and optical properties of SiNi₂O₄, a cubic normal spinel oxide. Our calculations, based on the GGA-PBEsol of the generalized gradient approximation, revealed several key findings. The spinel oxides exhibited a stable cubic structure in the ferromagnetic phase and showed 100% spin polarization. We determined the equilibrium lattice constant and internal parameter values. In terms of the electronic properties, we observed a direct bandgap of 2.68 eV for the spin-up configuration, while the spin-down configuration exhibited an indirect bandgap of 0.82 eV. Additionally, we calculated the total density of states and partial densities for each atom, finding a magnetic moment spin density of states of 8.0 μB per formula unit. The optical properties have been calculated. The real, Ԑ₁(ω) and the imaginary, Ԑ₂(ω) parts of the complex dielectric constants, refractivity, reflection and energy loss when light scattered from the material. The absorption region spanned from 1.5 eV to 14 eV, with significant intensity. The calculated results confirm the suitability of this material for optical and spintronic devices application.

Keywords: DFT, spintronic, GGA, spinel

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Authors: R. Karmouch

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A thin gold metal layer was deposited on the top of silicon oxide films containing embedded Si nanocrystals (Si-nc). The sample was annealed in gas containing nitrogen, and subsequently characterized by photoluminescence. We obtained 3-fold enhancement of photon emission from the Si-nc embedded in silicon dioxide covered with a Gold layer as compared with an uncovered sample. We attribute this enhancement to the increase of the spontaneous emission rate caused by the coupling of the Si-nc emitters with the surface plasmons (SP). The evolution of PL emission with laser irradiated time was also collected from covered samples, and compared to that from uncovered samples. In an uncovered sample, the PL intensity decreases with time, approximately with two decay constants. Although the decrease of the initial PL intensity associated with the increase of sample temperature under CW pumping is still observed in samples covered with a gold layer, this film significantly contributes to reduce the permanent deterioration of the PL intensity. The resistance to degradation of light-emitting silicon nanocrystals can be increased by SP coupling to suppress the permanent deterioration. Controlling the permanent photodeterioration can allow to perform a reliable optical gain measurement.

Keywords: photodeterioration, silicon nanocrystals, ion implantation, photoluminescence, surface plasmons

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Authors: Y. Benallou, K. Amara, O. Arbouche

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In this paper, we report a density functional study of the structural, electronic and elastic properties of the ordered phases of SrxPb1-xS ternary semiconductor alloys namely rocksalt compounds: PbS and SrS and the rocksalt-based compounds: SrPb3S4, SrPbS2, and Sr3PbS4. These First-principles calculations have been performed using the full potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation developed by Perdew–Burke–Ernzerhor for solids (PBEsol). The calculated structural parameters like the lattice parameters, the bulk modulus B and their pressure derivative B' are in reasonable agreement with the available experimental and theoretical data. In addition, the elastic properties such as elastic constants (C11, C12, and C44), the shear modulus G, the Young modulus E, the Poisson’s ratio ν and the B/G ratio are also given. For the electronic properties calculations, the exchange and correlation effects were treated by the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential to prevent the shortcoming of the underestimation of the energy gaps in both LDA and GGA approximations. The obtained results are compared to available experimental data and to other theoretical calculations.

Keywords: SrxPb1-xS, GGA-PBEsol+TB-MBJ, density functional, Perdew–Burke–Ernzerhor, FP-LAPW

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Authors: Djemaa Megdoud, Messaoud Boudaa, Fatima Ouamrane, Salem Benamara

Abstract:

In recent years, the compression of date (Phoenix dactylifera L.) fruit powders (DP) to obtain date tablets (DT) has been suggested as a promising form of valorization of non commercial valuable date fruit (DF) varieties. To further improve and characterize DT, the present study aims to investigate the influence of the DP particle size and compression force on some physical properties of DT. The results show that independently of particle size, the hardness (y) of tablets increases with the increase of the compression force (x) following a logarithmic law (y = a ln (bx) where a and b are the constants of model). Further, a full factorial design (FFD) at two levels, applied to investigate the erosion %, reveals that the effects of time and particle size are the same in absolute value and they are beyond the effect of the compression. Regarding the disintegration time, the obtained results also by means of a FFD show that the effect of the compression force exceeds 4 times that of the DP particle size. As final stage, the color parameters in the CIELab system of DT immediately after their obtaining are differently influenced by the size of the initial powder.

Keywords: powder, tablets, date (Phoenix dactylifera L.), hardness, erosion, disintegration time, color

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Authors: Bipul Behari Saha, Sunil Kumar Singh, P. Padmaja, Kamlesh Vishwakarma

Abstract:

Dissipation study of tebuconazole in alluvial, black and deep-black clayey soils collected from paddy, mango and peanut cropland of tropical agro-climatic zone of India at three concentration levels were carried out for monitoring the water contamination through persisted residual toxicity. The soil-slurry samples were analyzed by capillary GC-NPD methods followed by ultrasound-assisted extraction (UAE) technique and cleanup process. An excellent linear relationship between peak area and concentration obtained in the range 1 to 50 μgkg-1. The detection (S/N, 3 ± 0.5) and quantification (S/N, 7.5 ± 2.5) limits were 3 and 10 μgkg-1 respectively. Well spiked recoveries were achieved from 96.28 to 99.33 % at levels 5 and 20 μgkg-1 and method precision (% RSD) was ≤ 5%. The soils dissipation of tebuconazole was fitted in first order kinetic-model with half-life between 34.48 to 48.13 days. The soil organic-carbon (SOC) content correlated well with the dissipation rate constants (DRC) of the fungicide Tebuconazole. An increase in the SOC content resulted in faster dissipation. The results indicate that the soil organic carbon and tebuconazole concentrations plays dominant role in dissipation processes. The initial concentration illustrated that the degradation rate of tebuconazole in soils was concentration dependent.

Keywords: cropland soil, dissipation, laboratory incubation, tebuconazole

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Authors: Saeid Sahmani

Abstract:

Due to size-dependent behavior of nanostrustures, the classical continuum models are not applicable for the analyses at this submicrion size. Surface stress effect is one of the most important matters which make the nanoscale structures to have different properties compared to the conventional structures due to high surface to volume ratio. In the present study, free vibration characteristics of nanoplates are investigated including surface stress effects. To this end, non-classical plate model based on Gurtin-Murdoch elasticity theory is proposed to evaluate the surface stress effects on the vibrational behavior of nanoplates subjected to different boundary conditions. Generalized differential quadrature (GDQ) method is employed to discretize the governing non-classical differential equations along with various edge supports. Selected numerical results are given to demonstrate the distinction between the behavior of nanoplates predicted by the classical and present non-classical plate models that leads to illustrate the great influence of surface stress effect. It is observed that this influence quite depends on the magnitude of the surface elastic constants which are relevant to the selected material.

Keywords: nanomechanics, surface stress, free vibration, GDQ method, small scale effect

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Authors: D.Rached, M.Rabah

Abstract:

First principles calculations are carried out to investigate the structural, electronic, and elastic properties of the utraincompressible materials, namely, noble metal carbide of Rhenium carbide (ReC) in four phases, the rocksalt (NaCl-B1), zinc blende (ZB-B2), the tungsten carbide(Bh) (WC), and the nickel arsenide (NiAs-B8).The ground state properties such as the equilibrium lattice constant, elastic constants, the bulk modulus its pressure derivate, and the hardness of ReC in these phases are systematically predicted by calculations from first–principles. The corresponding calculated bulk modulus is comparable with that of diamond, especially for the B8 –type rhenium carbide (ReC), the incompressibility along the c axis is demonstrated to exceed the linear incompressibility of diamond. Our calculations confirm in the nickel arsenide (B8) structure the ReC is found to be stable with a large bulk modulus B=440 GPa and the tungsten carbide (WC) structure becomes the most more favourable with to respect B3 and B1 structures, which ReC- WC is meta-stable. Furthermore, the highest bulk modulus values in the zinc blende (B3), rock salt (B1), tungsten carbide (WC), and the nickel arsenide (B8) structures (294GPa, 401GPa, 415GPa and 447 GPa, respectively) indicates that ReC is a hard material, and is superhard compound H(B8)= 36 GPa compared with the H(diamond)=96 GPa and H(c BN)=63.10 GPa.

Keywords: DFT, FP-LMTO, mechanical properties, elasticity, high pressure, thermodynamic properties, hard material

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