Search results for: hubble constants

Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition

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Authors: Samuel Akinlabi Ola, Emeka Segun Nnochiri, Stephen Kayode Aderomose, Paul Ayesemhe Edoh

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Fadama soils of Northern Nigeria are generally a problem soil for highway and geotechnical engineers. There has been no consistent conclusion on the effect of the strain rate on the shear strength of soils, thus necessitating the need to clarify this issue with various types of soil. Consolidated undrained tests with pore pressure measurements were conducted at optimum moisture content and maximum dry density using standard proctor compaction. Back pressures were applied to saturate the soil. The shear strength parameters were determined. Analyzing the results and model studies using the Rate Process Theory, functional relationships between the deviator stress and strain rate were determined and expressed mathematically as deviator stress = β0+ β1 log(strain rate) at each cell pressure where β0 and β1 are constants. Also, functional relationships between the pore pressure coefficient Āf and the time to failure were determined and expressed mathematically as pore pressure coefficient, Āf = ψ0+ѱ1log (time to failure) where ψ0 and ѱ1 are constants. For cell pressure between 69 – 310 kN/m2 (10 - 45psi) the constants found for Fadama soil in this study are ψ0=0.17 and ѱ1=0.18. The study also shows the dependence of the angle of friction (ø’) on the rate of strain as it increases from 22o to 25o for an increase in the rate of strain from 0.08%/min to 1.0%/min. Conclusively, the study also shows that within the strain rate utilized in the research, the deviator strength increased with the strain rate while the excess pore water pressure decreased with an increase in the rate of strain.

Keywords: deviator stress, Fadama soils, pore pressure coefficient, rate process

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Authors: Christopher Mkirema Maghanga, Maurice Mghendi Mwamburi

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Parametric modeling provides a means to deeper understand the properties of materials. Drude, Brendel, Lorentz and OJL incorporated in SCOUT® software are some of the models used to study dielectric films. In our work, we utilized Brendel and Drude models to extract the optical constants from spectroscopic data of fabricated undoped and niobium doped titanium oxide thin films. The individual contributions by the two models were studied to establish how they influence the dielectric function. The effect of dopants on their influences was also analyzed. For the undoped films, results indicate minimal contribution from the Drude term due to the dielectric nature of the films. However as doping levels increase, the rise in the concentration of free electrons favors the use of Drude model. Brendel model was confirmed to work well with dielectric films - the undoped titanium Oxide films in our case.

Keywords: modeling, Brendel model, optical constants, titanium oxide, Drude Model

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Authors: T. C. Bera, A. Bansal, D. Nema

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During performing turning operation, cutting force plays a significant role in metal cutting process affecting tool-work piece deflection, vibration and eventually part quality. The present research work aims to develop a mechanistic cutting force model and to study the mechanistic constants used in the force model in case of turning operation. The proposed model can be used for the reliable and accurate estimation of the cutting forces establishing relationship of various force components (cutting force and feed force) with uncut chip thickness. The accurate estimation of cutting force is required to improve thin-walled part accuracy by controlling the tool-work piece deflection induced surface errors and tool-work piece vibration.

Keywords: turning, cutting forces, cutting constants, uncut chip thickness

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Authors: L. Achou, A. Doghmane

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Elastic performances, as an essential property of nanowires (NWs), play a significant role in the design and fabrication of modern nanodevices. In this paper, our interest is focused on ZnO NWs to investigate wire diameter (D_wire ≤ 400 nm) effects on elastic properties. The plotted data reveal that a strong size dependence of the elastic constants exists when the wire diameter is smaller than ~ 100 nm. For larger diameters (D_wire > 100 nm), these ones approach their corresponding bulk values. To enrich this study, we make use of the scanning acoustic microscopy simulation technique. The calculation methodology consists of several steps: determination of longitudinal and transverse wave velocities, calculation of refection coefficients, calculation of acoustic signatures and Rayleigh velocity determination. Quantitatively, it was found that changes in ZnO diameters over the ranges 1 nm ≤ D_wire ≤ 100 nm lead to similar exponential variations, for all elastic parameters, of the from: A = a + b exp(-D_wire/c) where a, b, and c are characteristic constants of a given parameter. The developed relation can be used to predict elastic properties of such NW by just knowing its diameter and vice versa.

Keywords: elastic properties, nanowires, semiconductors, theoretical model, ZnO

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Authors: Jyh Sheen, Yong-Lin Wang

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This research dedicates to find a different measurement procedure of microwave dielectric properties of ceramic materials with high dielectric constants. For the composite of ceramic dispersed in the polymer matrix, the dielectric constants of the composites with different concentrations can be obtained by various mixture equations. The other development of mixture rule is to calculate the permittivity of ceramic from measurements on composite. To do this, the analysis method and theoretical accuracy on six basic mixture laws derived from three basic particle shapes of ceramic fillers have been reported for dielectric constants of ceramic less than 40 at microwave frequency. Similar researches have been done for other well-known mixture rules. They have shown that both the physical curve matching with experimental results and low potential theory error are important to promote the calculation accuracy. Recently, a modified of mixture equation for high dielectric constant ceramics at microwave frequency has also been presented for strontium titanate (SrTiO3) which was selected from five more well known mixing rules and has shown a good accuracy for high dielectric constant measurements. However, it is still not clear the accuracy of this modified equation for other high dielectric constant materials. Therefore, the five more well known mixing rules are selected again to understand their application to other high dielectric constant ceramics. The other high dielectric constant ceramic, TiO2 with dielectric constant 100, was then chosen for this research. Their theoretical error equations are derived. In addition to the theoretical research, experimental measurements are always required. Titanium dioxide is an interesting ceramic for microwave applications. In this research, its powder is adopted as the filler material and polyethylene powder is like the matrix material. The dielectric constants of those ceramic-polyethylene composites with various compositions were measured at 10 GHz. The theoretical curves of the five published mixture equations are shown together with the measured results to understand the curve matching condition of each rule. Finally, based on the experimental observation and theoretical analysis, one of the five rules was selected and modified to a new powder mixture equation. This modified rule has show very good curve matching with the measurement data and low theoretical error. We can then calculate the dielectric constant of pure filler medium (titanium dioxide) by those mixing equations from the measured dielectric constants of composites. The accuracy on the estimating dielectric constant of pure ceramic by various mixture rules will be compared. This modified mixture rule has also shown good measurement accuracy on the dielectric constant of titanium dioxide ceramic. This study can be applied to the microwave dielectric properties measurements of other high dielectric constant ceramic materials in the future.

Keywords: microwave measurement, dielectric constant, mixture rules, composites

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Authors: P. Pramod Kumar, Madhu Salumari, V. V. Subba Rao

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Due to their high strength-to-weight ratio, carbon nanotube (CNTs) reinforced polymer composites are being considered as one of the most promising nanocomposites which can improve the performance when used in structural applications. The buckling behavior is one of the most important parameter needs to be considered in the design of structural members like beams and plates. In the present paper, the elastic constants of CNT reinforced polymer composites are evaluated by using Mori-Tanaka micromechanics approach. Knowing the elastic constants, an analytical study is being conducted to investigate the buckling behavior of nanocomposites for different CNT volume fractions at different boundary conditions using first-order shear deformation theory (FSDT). The effect of stacking sequence and CNT radius on the buckling of beam has also been presented. This study is being conducted primarily with an intension to find the stiffening effect of CNTs when used in polymer composites as reinforcement.

Keywords: CNT, buckling, micromechanics, FSDT

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Authors: N. Lebga, Kh. Bouamama, K. Kassali

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We report first-principles calculation results on the structural and elastic properties of ZnS x Se1−x alloy for which we employed the virtual crystal approximation provided with the ABINIT program. The calculations done using density functional theory within the local density approximation and employing the virtual-crystal approximation, we made a comparative study between the numerical results obtained from ab-initio calculation using ABINIT or Wien2k within the Density Functional Theory framework with either Local Density Approximation or Generalized Gradient approximation and the pseudo-potential plane-wave method with the Hartwigzen Goedecker Hutter scheme potentials. It is found that the lattice parameter, the phase transition pressure, and the elastic constants (and their derivative with respect to the pressure) follow a quadratic law in x. The variation of the elastic constants is also numerically studied and the phase transformations are discussed in relation to the mechanical stability criteria.

Keywords: density functional theory, elastic properties, ZnS, ZnSe,

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Authors: L. Foudia, K. Haddadi, M. Reffas

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First principles study of structural, elastic, electronic and optical properties of the monoclinic perovskite type ScRhO₃ has been reported using the pseudo-potential plane wave method within the local density approximation. The calculated lattice parameters, including the lattice constants and angle β, are in excellent agreement with the available experimental data, which proving the reliability of the chosen theoretical approach. Pressure dependence up to 20 GPa of the single crystal and polycrystalline elastic constants has been investigated in details using the strain-stress approach. The mechanical stability, ductility, average elastic wave velocity, Debye temperature and elastic anisotropy were also assessed. Electronic band structure and density of states (DOS) demonstrated its semiconducting nature showing a direct band gap of 1.38 eV. Furthermore, several optical properties, such as absorption coefficient, reflectivity, refractive index, dielectric function, optical conductivity and electron energy loss function, have been calculated for radiation up to 40 eV.

Keywords: ab-initio, perovskite, DFT, band gap

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Authors: B. Ghebouli, M. A. Ghebouli, H. Choutri, M. Fatmi, L. Louail

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The structural, elastic, electronic and magnetic properties of the diluted magnetic semiconductors MnxCa1-xS in the rock-salt phase have been investigated using first-principles calculations. Features such as lattice constant, bulk modulus, elastic constants, spin-polarized band structure, total and local densities of states have been computed. We predict the values of the exchange constants and the band edge spin splitting of the valence and conduction bands. The hybridization between S-3p and Mn-3d produces small local magnetic moment on the nonmagnetic Ca and S sites. The ferromagnetism is induced due to the exchange splitting of S-3p and Mn-3d hybridized bands. The total magnetic moment per Mn of MnxCa1-xS is 4.4µB and is independent of the Mn concentration. The unfilled Mn -3d levels reduce the local magnetic moment of Mn from its free space charge value of 5µB to 4.4µB due to 3p–3d hybridization.

Keywords: semiconductors, Ab initio calculations, band-structure, magnetic properties

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Authors: L. Foudia, K. Haddadi, M. Reffas

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First principles study of structural, elastic, electronic and optical properties of the monoclinic perovskite type ScRhO₃ has been reported using the pseudo-potential plane wave method within the local density approximation. The calculated lattice parameters, including the lattice constants and angle β are in excellent agreement with the available experimental data, which proving the reliability of the chosen theoretical approach. Pressure dependence up to 20 GPa of the single crystal and polycrystalline elastic constants has been investigated in details using the strain-stress approach. The mechanical stability, ductility, average elastic wave velocity, Debye temperature and elastic anisotropy were also assessed. Electronic band structure and density of states (DOS) demonstrated its semiconducting nature showing a direct band gap of 1.38 eV. Furthermore, several optical properties, such as absorption coefficient, reflectivity, refractive index, dielectric function, optical conductivity and electron energy loss function have been calculated for radiation up to 40 eV.

Keywords: ab-initio, perovskite, DFT, band gap.

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Authors: M. Khalfa, H. Khachai, F. Chiker, K. Bougherara, R. Khenata, G. Murtaza, M. Harmel

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A theoretical study of structural, elastic, electronic and thermodynamic properties of Fe2VX, (with X = Al and Ga), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals method. For exchange and correlation potential we used both generalized-gradient approximation (GGA) and local-density approximation (LDA). Our calculated ground state properties like as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA approximation, and these results agree very well with the available experimental and theoretical data. Further, prediction of the thermal effects on some macroscopic properties of Fe2VAl and Fe2VGa are given in this paper using the quasi-harmonic Debye model in which the lattice vibrations are taken into account. We have obtained successfully the variations of the primitive cell volume, volume expansion coefficient, heat capacities and Debye temperature with pressure and temperature in the ranges of 0–40 GPa and 0–1500 K.

Keywords: full Heusler, FP-LAPW, electronic properties, thermal properties

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Authors: Jafar Khodagholizadeh

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In this talk, we study the tensor mode equation of perturbation in the presence of nonzero $-\Lambda$ as dark energy, whose dynamic nature depends on the Hubble parameter $ H$ and/or its time derivative. Dark energy, according to the total vacuum contribution, has little effect during the radiation-dominated era, but it reduces the squared amplitude of gravitational waves (GWs) up to $60\%$ for the wavelengths that enter the horizon during the matter-dominated era. Moreover, the observations bound on dark energy models, such as running vacuum model (RVM), generalized running vacuum model (GRVM), and generalized running vacuum subcase (GRVS), are effective in reducing the GWs’ amplitude. Although this effect is less for the wavelengths that enter the horizon at later times, this reduction is stable and permanent.

Keywords: gravitational waves, dark energy, GW's amplitude, all stage universe

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Authors: C. H. Shashikanth, M. J. Davidson, V. Suresh Babu

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The formability of metals depends on a number of variables such as strain, strain rate, and temperature. Though most of the metals are formable at room temperature, few are not. To evaluate the workability of such metals at elevated temperatures, thermomechanical experiments should be carried out to find out the forming temperatures and strain rates. Though a number of constitutive relations are available to correlate the material parameters and the corresponding formability at elevated temperatures, the constitutive rule proposed by Arrhenius has been used in this work. Thus, in the present work, the material constants such as A (constant), α (stress multiplier), β (constant), and n (stress exponent) of AA 2017 has been found by conducting a series of hot compression tests at different temperatures such as 400°C, 450°C, 500°C, and 550°C and at different strain rates such as 0.16, 0.18, and 0.2. True stress (σt), true strains (εt) deformation activation energy (Q), and the Zener-Hollomon parameter (Z value) were also calculated. The results indicate that the value of ln (Z) decreases as the temperature increases and it increases as the strain rate increases.

Keywords: hot compression test, aluminium alloy, flow stress, activation energy

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Authors: Shin-Ku Lee, Ming-Tsu Ho

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A newly proposed antireflective selector with shuffled structure is reported in this paper. The proposed idea is made of two different quarter wavelength (QW) slabs and numerically supported by the one-dimensional simulation results provided by the method of characteristics (MOC) to function as an antireflective selector. These two QW slabs are characterized by dielectric constants εᵣA and εᵣB, uniformly divided into N and N+1 pieces respectively which are then shuffled to form an antireflective plate with B(AB)N structure such that there is always one εᵣA piece between two εᵣB pieces. Another is A(BA)N structure where every εᵣB piece is sandwiched by two εᵣA pieces. Both proposed structures are numerically proved to function as QW plates. In order to allow maximum transmission through the proposed structures, the two dielectric constants are chosen to have the relation of (εᵣA)² = εᵣB > 1. The advantages of the proposed structures over the traditional anti-reflection coating techniques are two components with two thicknesses and to shuffle to form new QW structures. The design wavelength used to validate the proposed idea is 71 mm corresponding to a frequency about 4.225 GHz. The computational results are shown in both time and frequency domains revealing that the proposed structures produce minimum reflections around the frequency of interest.

Keywords: method of characteristics, quarter wavelength, anti-reflective plate, propagation of electromagnetic fields

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Authors: Harvinder Kaur

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Rayleigh–Ritz method is a broadly used classical method for the calculation of the natural vibration frequency of a structure in the second or higher order. Here it is used to construct a mathematical model of relative study of the thermal effect on free transverse vibrations of clamped (c-c-c-c type) visco-elastic rectangular plate with linearly and exponentially thickness variations respectively in two directions. Researchers in the field of Engineering always make an effort for better designs of mechanical structures. In-depth study of the vibration behavior of tapered plates with diverse thickness variation under high temperature would ultimately help to finalize the accurate design of a structure. The perfect tapered structure saves weight and as well as expenses. In the present paper, the comparison has been done for deflection and time period corresponding to the first two modes of vibrations of clamped plate for various values of aspect ratio, thermal constants, and taper constants of both the cases.

Keywords: Rayleigh-Ritz Method, tapered plates, transverse vibration, thermal constant, visco-elasticity

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Authors: N. Belhadj, M. Hadj Youcef, T. Benabdallah, Belbachir Ibtissem, N. Boceiri

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This work deals with the synthesis, the structural elucidation and the exploration the extracting properties of a series of ortho-hydroxy Schiff base in sulfate medium. After the synthesis and characterization of their structures, the study of their behavior in solution was carried out by pH-metric titration in different media homogeneous and heterogeneous solution. This allowed to explore and to quantify in each of these media, some of their properties in solution such as, their acid-base behavior (determination and comparison of pKa), their distribution powers (determination and comparison of logKd), and their thermodynamic constants (determining ∆H°, ΔS° and ∆G°moy) by optimizing both the temperature and ionic strength. Study of the extraction of nickel (II) and cobalt(II) separately was undertaken in the aqueous-organic system, chloroform-water. Different extraction parameters have been thus optimized such, the pH, the concentration of extractant and the ionic strength, and the extraction constants established in each case. The extracted metal complexes have been isolated and their spatial configurations elucidated. The selective extraction of the couple cobalt (II)/nickel (II) was finally performed by our series of Schiff base in the chloroforme/water.

Keywords: selective extraction, Schiff base, distribution, cobalt(II), nickel(II)

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Authors: B. K. Kanungo, Monika Thakur, Minati Baral

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8-hydroxyquinoline, (8HQ), experiences a renaissance due to its utility as a building block in metallosupramolecular chemistry and its versatile use of its derivatives in various fields of analytical chemistry, materials science, and pharmaceutics. It forms stable complexes with a variety of metal ions. Assembly of more than one such unit to form a polydentate chelator enhances its coordinating ability and the related properties due to the chelate effect resulting in high stability constant. Keeping in view the above, a nonadentate chelator N-[3,5-bis(8-hydroxyquinoline-2-amido)cyclohexyl]-8-hydroxyquinoline-2-carboxamide, (TACH2OX), containing a central cis,cis-1,3,5-triaminocyclohexane appended to three 8-hydroxyquinoline at 2-position through amide linkage is developed, and its solution thermodynamics, photophysical and Density Functional Theory (DFT) studies were undertaken. The synthesis of TACH2OX was carried out by condensation of cis,cis-1,3,5-triaminocyclohexane, (TACH) with 8‐hydroxyquinoline‐2‐carboxylic acid. The brown colored solid has been fully characterized through melting point, infrared, nuclear magnetic resonance, electrospray ionization mass and electronic spectroscopy. In solution, TACH2OX forms protonated complexes below pH 3.4, which consecutively deprotonates to generate trinegative ion with the rise of pH. Nine protonation constants for the ligand were obtained that ranges between 2.26 to 7.28. The interaction of the chelator with two trivalent metal ion Fe3+ and Al3+ were studied in aqueous solution at 298 K. The metal-ligand formation constants (ML) obtained by potentiometric and spectrophotometric method agree with each other. The protonated and hydrolyzed species were also detected in the system. The in-silico studies of the ligand, as well as the complexes including their protonated and deprotonated species assessed by density functional theory technique, gave an accurate correlation with each observed properties such as the protonation constants, stability constants, infra-red, nmr, electronic absorption and emission spectral bands. The nature of electronic and emission spectral bands in terms of number and type were ascertained from time-dependent density functional theory study and the natural transition orbitals (NTO). The global reactivity indices parameters were used for comparison of the reactivity of the ligand and the complex molecules. The natural bonding orbital (NBO) analysis could successfully describe the structure and bonding of the metal-ligand complexes specifying the percentage of contribution in atomic orbitals in the creation of molecular orbitals. The obtained high value of metal-ligand formation constants indicates that the newly synthesized chelator is a very powerful synthetic chelator. The minimum energy molecular modeling structure of the ligand suggests that the ligand, TACH2OX, in a tripodal fashion firmly coordinates to the metal ion as hexa-coordinated chelate displaying distorted octahedral geometry by binding through three sets of N, O- donor atoms, present in each pendant arm of the central tris-cyclohexaneamine tripod.

Keywords: complexes, DFT, formation constant, TACH2OX

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Authors: P. A. Broodryk, A. F. Van Der Merwe, H. W. J. P. Neomagus

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The production of the clear liquid fertilizer ammonium polyphosphate (APP) is best achieved by the pyrolysis of urea phosphate, as it produces a product that is free from any of the impurities present in the raw phosphoric acid it was made from. This is a multiphase, multi-step reaction that produces carbon dioxide and ammonia as gasses and ammonium polyphosphate as liquid products. The polyphosphate chain length affects the solubility and thus the applicability of the product as liquid fertiliser, thus proper control of the reaction conditions is thus required for the use of this reaction in the production of fertilisers. This study investigates the reaction kinetics of the aforementioned reaction, describing a mathematical model for the kinetics of the reaction along with the accompanying rate constants. The reaction is initially exothermic, producing only carbon dioxide as a gas product and ammonium diphosphate, at higher temperatures the reaction becomes endothermic, producing ammonia gas as an additional by-product and longer chain polyphosphates, which when condensed too far becomes highly water insoluble. The aim of this study was to (i) characterise the pyrolysis reaction of urea phosphate by determining the mechanisms and the associated kinetic constants, and (ii) to determine the optimum conditions for ammonium diphosphate production. A qualitative investigation was also done to find the rate of hydrolysis of APP as this provides an estimate of the shelf life of an APP clear liquid fertiliser solution.

Keywords: ammonium polyphosphate, kinetics, pyrolysis, urea phosphate

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Authors: Maarten J. Van der Burgt

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A universe containing matter and antimatter can only exist when matter and antimatter repel each other. Such a system, where like attracts like and like repels unlike, will always expand. Calculations made for such a symmetric universe demonstrate that the expansion is consistent with Hubble’s law, the observed increase in the expansion velocity with time, the initial high acceleration and the foam structure of the universe. Conversely, these observations can be considered as proof for a symmetrical universe and for antimatter possessing a negative gravitational mass. A second proof can be found by reinterpreting the behavior of relativistic moving charged particles. Attributing their behavior to a charge defect of √(1-v2/c2) instead of to a mass defect of 1/√(1-v2/c2) makes it plausible that gravitation is an electromagnetic force, as already suggested by Feynman. This would automatically imply that antimatter has a negative gravitational mass. These proofs underpin the untenability of the Weak Equivalence Principle which states that in a gravitational field all structure less point-like particles follow the same path.

Keywords: celestial mechanics, cosmology, gravitation astrophysics, origin of structure, miscellaneous (matter and antimatter)

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Authors: Ahmed Abada, Kadda Amara, Said Hiadsi, Bouhalouane Amrani

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Half-metallic properties of new predicted Mn2-based full Heusler alloys Mn2ZrSi and Mn2ZrGe have been studied by first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT). Our investigation is focused on the structural, elastic, electronic and magnetic properties of these compounds. The AlCu2Mn-type structure is found to be energetically more favorable than the CuHg2Ti-type structure for both compounds and are half-metallic ferrimagnets (HMFIs) with total magnetic moments of 2.000 µB per formula unit, well consistent with Slater-Pauling rule (Mtot = ( 24 – Ztot ) µB). Calculations show that both the alloys have an indirect band gaps, in the majority-spin channel, with values of 0.505 eV and 0.278 eV for Mn2ZrSi and Mn2ZrGe, respectively. It was found that Mn2ZrSi and Mn2ZrGe preserved their half-metallicity for lattice constants range of 5.85–6.38 Å and 6.05–6.38 Å, respectively, and kept a 100% of spin polarization at the Fermi level. Moreover, the calculated formation energies and elastic constants confirm that these compounds are stable chemically and mechanically, and the good crystallographic compatibility with the lattice of semiconductors used industrially makes them promising magnetic materials in spintronic applications.

Keywords: first-principles calculations, full Heusler structure, half-metallic ferrimagnets, elastic properties

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Authors: Rimzhim Gupta, Bhanupriya Boruah, Jayant M. Modak, Giridhar Madras

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Microbial contamination is one of the major concerns in the field of water treatment. AOP (advanced oxidation processes) is well-established method to resolve the issue of removal of contaminants in water. A Z-scheme composite g-C₃N₄/CuWO₄ was synthesized by sol-gel method for the photocatalytic inactivation of a mixed population of Gram-positive bacteria (S. aureus) and Gram-negative bacteria (E. coli). The photoinactivation was observed for different types of bacteria in the same medium together and individually in the absence of the nutrients. The lattice structures and phase purities were determined by X-ray diffraction. For morphological and topographical features, scanning electron microscopy and transmission electron microscopy analyses were carried out. The band edges of the semiconductor (valence band and conduction band) were determined by ultraviolet photoelectron microscopy. The lifetime of the charge carriers and band gap of the semiconductors were determined by time resolved florescence spectroscopy and diffused reflectance spectroscopy, respectively. The effect of weight ratio of C₃N₄ and CuWO₄ was observed by performing photocatalytic experiments. To investigate the exact mechanism and major responsible radicals for photocatalysis, scavenger studies were performed. The rate constants and order of the inactivation reactions were obtained by power law kinetics. For E. coli and S. aureus, the order of reaction and rate constants are 1.15, 0.9 and 1.39 ± 0.03 (CFU/mL)⁻⁰.¹⁵ h⁻¹, 47.95 ± 1.2 (CFU/mL)⁰.¹ h⁻¹, respectively.

Keywords: z-scheme, E. coli, S. aureus, sol-gel

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Authors: Sfiso Radebe

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The design models dealing with flawless composite structures are in abundance, where the mechanical properties of composite structures are assumed to be known a priori. However, if the worst case scenario is assumed, where material defects combined with processing anomalies in composite structures are expected, a different solution is attained. Furthermore, if the system being designed combines in series hybrid elements, individually affected by material constant variations, it implies that a different approach needs to be taken. In the body of literature, there is a compendium of research that investigates different modes of failure affecting hybrid metal-composite structures. It covers areas pertaining to the failure of the hybrid joints, structural deformation, transverse displacement, the suppression of vibration and noise. In the present study a system employing a combination of two or more hybrid power transmitting elements will be explored for the least favourable dynamic loads as well as weight minimization, subject to uncertain material properties. Elastic constants are assumed to be uncertain-but-bounded quantities varying slightly around their nominal values where the solution is determined using convex models of uncertainty. Convex analysis of the problem leads to the computation of the least favourable solution and ultimately to a robust design. This approach contrasts with a deterministic analysis where the average values of elastic constants are employed in the calculations, neglecting the variations in the material properties.

Keywords: convex modelling, hybrid, metal-composite, robust design

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Authors: Makhlouf Sandy, Adem Ziad, Taher Fadia, Magnier Sylvie

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The electronic structure of 90ZrS has been investigated using Ab-initio methods based on Complete Active Space Self Consistent Field and Multi-reference Configuration Interaction (CASSCF/MRCI). The number of predicted states has been extended to 14 singlet and 12 triplet lowest-lying states situated below 36000cm-1. The equilibrium energies of these 26 lowest-lying electronic states have been calculated in the 2S+1Λ(±) representation. The potential energy curves have been plotted in function of the inter-nuclear distances in a range of 1.5 to 4.5Å. Spectroscopic constants, permanent electric dipole moments and transition dipole moments between the different electronic states have also been determined. A discrepancy error of utmost 5% for the majority of values shows a good agreement with available experimental data. The ground state is found to be of symmetry X1Σ+ with an equilibrium inter-nuclear distance Re= 2.16Å. However, the (1)3Δ is the closest state to X1Σ+ and is situated at 514 cm-1. To the best of our knowledge, this is the first time that the spin-orbit coupling has been investigated for all the predicted states of ZrS. 52 electronic components in the Ω(±) representation have been predicted. The energies of these components, the spectroscopic constants ωe, ωeχe, βe and the equilibrium inter-nuclear distances have been also obtained. The percentage composition of the Ω state wave-functions in terms of S-Λ states was calculated to identify their corresponding main parents. These (SOC) calculations have determined the shift between (1)3Δ1 and X1Σ+ states and confirmed the ground state type being 1Σ+.

Keywords: CASSCF/MRCI, electronic structure, spin-orbit effect, zirconium monosulfide

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Authors: Tsige Reda

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Essential oil of Thymus vulgaris was extracted by means of hydro-distillation. This study was done to investigate the chemical composition, antibacterial and antioxidant activities. The chemical composition of the essential oils was determined using gas chromatography coupled to mass spectroscopy (GC-MS). Using disc diffusion assay the antibacterial activity was assessed on one Gram-positive bacteria and one Gram-negative bacteria. The percentage oil yield of the essential oil was found to be 0.97 ± 0.08% (w/w) with yellow color. The physicochemical constants of the oil were also noted. The phytochemical screening of the plant extract revealed the presence of tannins, saponins, phenol, flavonoids, terpenoids, steroids and alkaloids. A total of 18 chemical constituents were identified by Gas Chromatography-Mass Spectroscopy analysis representing 100% of the total essential oil of Thymus vulgaris, with thymol (31.977%), o-cymene (29.992%), and carvacrol (14.541%). Previous studies have revealed that the thymol, o-cymen and carvacrol components of Thymus vulgaris are responsible for their biological activities. Thymus vulgaris have been used traditionally to treat a wide variety of infections. Based on the extensive use and lack of scientific evidence, a study was embarked upon to determine its bioactivity. The essential oil of Thymus vulgaris leaves exhibited higher activity towards the Gram-positive bacteria (Staphylococcus aurous) than the Gram-negative bacteria (Escherichia coli) and also has good antioxidant activity, and can be used medicinal and therapeutic applications. This activity may be due to the high amount of thymol, o-cymen and carvacrol.

Keywords: hydro-distillation, Thymus vulgaris, essential oil composition, phytochemical screening, physicochemical constants, antioxidant activity, antibacterial activity

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Authors: David Ryan, Martin Breugst, Turlough Downes, Peter A. Byrne, Gerard P. McGlacken

Abstract:

An ambident nucleophile is a nucleophile that possesses two or more distinct nucleophilic sites that are linked through resonance and are effectively “in competition” for reaction with an electrophile. Examples include enolates, pyridone anions, and nitrite anions, among many others. Reactions of ambident nucleophiles and electrophiles are extremely prevalent at all levels of organic synthesis. The principle of hard and soft acids and bases (the “HSAB principle”) is most commonly cited in the explanation of selectivities in such reactions. Although this rationale is pervasive in any discussion on ambident reactivity, the HSAB principle has received considerable criticism. As a result, the principle’s supplantation has become an area of active interest in recent years. This project focuses on developing a model for rationalizing ambident reactivity. Presented here is an approach that incorporates computational calculations and experimental kinetic data to construct Gibbs energy profile diagrams. The preferred site of alkylation of nitrite anion with a range of ‘hard’ and ‘soft’ alkylating agents was established by ¹H NMR spectroscopy. Pseudo-first-order rate constants were measured directly by ¹H NMR reaction monitoring, and the corresponding second-order constants and Gibbs energies of activation were derived. These, in combination with computationally derived standard Gibbs energies of reaction, were sufficient to construct Gibbs energy wells. By representing the ambident system as a series of overlapping Gibbs energy wells, a more intuitive picture of ambident reactivity emerges. Here, previously unexplained switches in reactivity in reactions involving closely related electrophiles are elucidated.

Keywords: ambident, Gibbs, nucleophile, rates

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Authors: Anaelle Gabet, Helene Metivier, Christine De Brauer, Gilles Mailhot, Marcello Brigante

Abstract:

The presence of micropollutants in surface waters has been widely reported around the world, particularly downstream from wastewater treatment plants (WWTPs). Rural WWTPs constitute more than 90 % of the total WWTPs in France. Like conventional ones, they are not able to fully remove micropollutants. Estrogens are excreted by human beings every day and several studies have highlighted their endocrine disruption properties on river wildlife. They are mainly estrone (E1), 17β-estradiol (E2) and 17α-ethinylestradiol (EE2). Rural WWTPs require cheap and robust tertiary processes. UVC activation of H₂O₂ for HO· generation, a very reactive molecule, has demonstrated its effectiveness. However, UVC rays are dangerous to manipulate and energy-consuming. This is why the ability of UVA rays was investigated in this study. Moreover, the use of S₂O₈²⁻ for SO₄·- generation as an alternative to HO· has emerged in the last few years. Such processes have been widely studied on a lab scale. However, pilot-scale works constitute fewer studies. This study was carried out on a 20-L pilot composed of a 1.12-L UV reactor equipped with a polychromatic UVA lamp or a monochromatic (254 nm) UVC lamp fed in recirculation. Degradation rates of a mixture of spiked E1, E2 and EE2 (5 µM each) were followed by HPLC-UV. Results are expressed in UV dose (mJ.cm-2) received by the compounds of interest to compare UVC and UVA. In every system, estrogen degradation rates followed pseudo-first-order rates. First, experiments were carried out in tap water. All estrogens underwent photolysis under UVC rays, although E1 photolysis is higher. However, only very weak photolysis was observed under UVA rays. Preliminary studies on both oxidants have shown that S₂O₈²⁻ photolysis constants are higher than H₂O₂ under both UVA and UVC rays. Therefore, estrogen degradation rates are about ten times higher in the presence of 1 mM of S₂O₈²⁻ than with one mM of H₂O₂ under both radiations. In the same conditions, the mixture of interest required about 40 times higher UV dose when using UVA rays compared to UVC. However, the UVA/S₂O₈²⁻ system only requires four times more UV dose than the conventional UVC/H₂O₂ system. Further studies were carried out in WWTP effluent with the UVC lamp. When comparing these results to the tap water ones, estrogen degradation rates were more inhibited in the S₂O₈²⁻ system than with H₂O₂. It seems that SO₄·- undergo higher quenching by a real effluent than HO·. Preliminary experiments have shown that natural organic matter is mainly responsible for the radical quenching and that HO and SO₄ both had similar second-order reaction rate constants with dissolved organic matter. However, E1, E2 and EE2 second-order reaction rate constants are about ten times lower with SO₄ than with HO. In conclusion, the UVA/S₂O₈²⁻ system showed encouraging results for the use of UVA rays but further studies in WWTP effluent have to be carried out to confirm this interest. The efficiency of other pollutants in the real matrix also needs to be investigated.

Keywords: AOPs, decontamination, estrogens, radicals, wastewater

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Authors: Richard Lewis

Abstract:

The following assumptions of the Big Bang theory are challenged and found to be false: the cosmological principle, the assumption that all matter formed at the same time and the assumption regarding the cause of the cosmic microwave background radiation. The evolution of the universe is described based on the conclusion that the universe is finite with a space boundary. This conclusion is reached by ruling out the possibility of an infinite universe or a universe which is finite with no boundary. In a finite universe, the centre of the universe can be located with reference to our home galaxy (The Milky Way) using the speed relative to the Cosmic Microwave Background (CMB) rest frame and Hubble's law. This places our home galaxy at a distance of approximately 26 million light years from the centre of the universe. Because we are making observations from a point relatively close to the centre of the universe, the universe appears to be isotropic and homogeneous but this is not the case. The CMB is coming from a source located within the event horizon of the universe. There is sufficient mass in the universe to create an event horizon at the Schwarzschild radius. Galaxies form over time due to the energy released by the expansion of space. Conservation of energy must consider total energy which is mass (+ve) plus energy (+ve) plus spacetime curvature (-ve) so that the total energy of the universe is always zero. The predominant position of galaxy formation moves over time from the centre of the universe towards the boundary so that today the majority of new galaxy formation is taking place beyond our horizon of observation at 14 billion light years.

Keywords: cosmology, dark energy, dark matter, evolution of the universe

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Authors: C. Patrascioiu, V. Matei, N. Nicolae

Abstract:

The paper describes the experiments and the kinetic parameters calculus of the gasoil hydrofining. They are presented experimental results of gasoil hidrofining using Mo and promoted with Ni on aluminum support catalyst. The authors have adapted a kinetic model gasoil hydrofining. Using this proposed kinetic model and the experimental data they have calculated the parameters of the model. The numerical calculus is based on minimizing the difference between the experimental sulf concentration and kinetic model estimation.

Keywords: hydrofining, kinetic, modeling, optimization

Procedia PDF Downloads 407

Authors: N. Santatriniaina, J. Deseure, T. Q. Nguyen, H. Fontaine, C. Beitia, L. Rakotomanana

Abstract:

Nowadays, with the increasing of the wafer's size and the decreasing of critical size of integrated circuit manufacturing in modern high-tech, microelectronics industry needs a maximum attention to challenge the contamination control. The move to 300 mm is accompanied by the use of Front Opening Unified Pods for wafer and his storage. In these pods an airborne cross contamination may occur between wafers and the pods. A predictive approach using modeling and computational methods is very powerful method to understand and qualify the AMCs cross contamination processes. This work investigates the required numerical tools which are employed in order to study the AMCs cross-contamination transfer phenomena between wafers and FOUPs. Numerical optimization and finite element formulation in transient analysis were established. Analytical solution of one dimensional problem was developed and the calibration process of physical constants was performed. The least square distance between the model (analytical 1D solution) and the experimental data are minimized. The behavior of the AMCs intransient analysis was determined. The model framework preserves the classical forms of the diffusion and convection-diffusion equations and yields to consistent form of the Fick's law. The adsorption process and the surface roughness effect were also traduced as a boundary condition using the switch condition Dirichlet to Neumann and the interface condition. The methodology is applied, first using the optimization methods with analytical solution to define physical constants, and second using finite element method including adsorption kinetic and the switch of Dirichlet to Neumann condition.

Keywords: AMCs, FOUP, cross-contamination, adsorption, diffusion, numerical analysis, wafers, Dirichlet to Neumann, finite elements methods, Fick’s law, optimization

Procedia PDF Downloads 472