Search results for: crystal model (CM)

Authors: M. Sajjadnejad, H. Omidvar, M. Javanbakht, A. Mozafari

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Pure nickel coatings have been successfully electrodeposited on copper substrates by the pulse plating technique. The influence of current density, duty cycle and pulse frequency on the surface morphology, crystal orientation, and microhardness was determined. It was found that the crystallite size of the deposit increases with increasing current density and duty cycle. The crystal orientation progressively changed from a random texture at 1 A/dm2 to (200) texture at 10 A/dm2. Increasing pulse frequency resulted in increased texture coefficient and peak intensity of (111) reflection. An increase in duty cycle resulted in considerable increase in texture coefficient and peak intensity of (311) reflection. Coatings obtained at high current densities and duty cycles present a mixed morphology of small and large grains. Maximum microhardness of 193 Hv was achieved at 4 A/dm2, 10 Hz and duty cycle of 50%. Nickel coatings with (200) texture are ductile while (111) texture improves the microhardness of the coatings.

Keywords: current density, duty cycle, microstructure, nickel, pulse frequency

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Authors: Entisar A. Elgmati

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Recurrent infant diarrhea is studied using daily data collected in Salvador, Brazil over one year and three months. A logistic regression model is fitted instead of Aalen's additive model using the same covariates that were used in the analysis with the additive model. The model gives reasonably similar results to that using additive regression model. In addition, the problem with the estimated conditional probabilities not being constrained between zero and one in additive model is solved here. Also martingale residuals that have been used to judge the goodness of fit for the additive model are shown to be useful for judging the goodness of fit of the logistic model.

Keywords: additive model, cumulative probabilities, infant diarrhoea, recurrent event

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Authors: Pooja Seth, Shruti Aggarwal

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The Europium (Eu) doped (0.02-0.1 wt %) lithium fluoride (LiF) crystal in the form of multicrystalline sheet was gown by the edge defined film fed growth (EFG) technique. Crystals were grown in argon gas atmosphere using graphite crucible and stainless steel die. The systematic incorporation of Eu inside the host LiF lattice was confirmed by X-ray diffractometry. Thermoluminescence (TL) glow curve was recorded on annealed (AN) crystals after irradiation with a gamma dose of 15 Gy. The effect of different concentration of Eu in enhancing the thermoluminescence (TL) intensity of LiF was studied. The normalized peak height of the Eu-doped LiF crystal was nearly 12 times that of the LiF crystals. The optimized concentration of Eu in LiF was found to be 0.05wt% at which maximum TL intensity was observed with main TL peak positioned at 185 °C. At higher concentration TL intensity decreases due to the formation of precipitates in the form of clusters or aggregates. The nature of the energy traps in Eu doped LiF was analysed through glow curve deconvolution. The trap depth was found to be in the range of 0.2 – 0.5 eV. These results showed that doping with Eu enhances the TL intensity by creating more defect sites for capturing of electron and holes during irradiation which might be useful for dosimetry application.

Keywords: thermoluminescence, defects, gamma radiation, crystals

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Authors: S. Sadegzadeh, A. Mousavi

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Temperature-dependent tunable photonic crystals have attracted widespread interest in recent years. In this research, transmission characteristics of a one-dimensional photonic crystal structure with a single defect have been studied. Here, we assume two different defect layers: InSb as a semiconducting layer and HgBa₂Ca₂Cu₃O₁₀ as a high-temperature superconducting layer. Both the defect layers have temperature-dependent refractive indexes. Two different types of dielectric materials (Si as a high-refractive index dielectric and MgF₂ as a low-refractive index dielectric) are used to construct the asymmetric structures (Si/MgF₂)^NInSb(Si/MgF₂)^N named S.I, and (Si/MgF₂)^NHgBa₂Ca₂Cu₃O₁₀(Si/MgF₂)^N named S.II. It is found that in response to the temperature changes, transmission peaks within the photonic band gap of the S.II structure, in contrast to S.I, show a small wavelength shift. Furthermore, the results show that under the same conditions, S.I structure generates an extra defect mode in the transmission spectra. Besides high efficiency transmission property of S.II structure, it can be concluded that the semiconductor-dielectric photonic crystals are more sensitive to temperature variation than superconductor types.

Keywords: defect modes, photonic crystals, semiconductor, superconductor, transmission

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Authors: Kenichi Hirota, Jifeng Wang, Sadao Araki, Koji Endo, Hideki Yamamoto

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Zirconium (Zr) has been used as a fuel cladding tube for nuclear reactors, because of the excellent corrosion resistance and the low adsorptive material for neutron. Generally speaking, the natural resource of Zr is often containing Hf that has similar properties. The content of Hf in the Zr resources is about 2~4 wt%. In the industrial use, the content of Hf in Zr resources should be lower than the 100 ppm. However, the separation of Zr and Hf is not so easy, because of similar chemical and physical properties such as melting point, boiling point and things. Solvent extraction method has been applied for the separation of Zr and Hf from Zr natural resources. This method can separate Hf with high efficiency (Hf < 100ppm), however, it needs much amount of organic solvents for solvent extraction and the cost of its disposal treatment is high. Therefore, we attached attention for the fractional crystallization. This separation method depends on the solubility difference of Zr and Hf in the solvent. In this work, hexafluorozirconate (hafnate) (K2Zr(Hf)F6) was used as model compound. Solubility of K2ZrF6 in water showed lower than that of K2HfF6. By repeating of this treatment, it is possible to purify Zr, practically. In this case, 16-18 times of recrystallization stages were needed for its high purification. The improvement of the crystallization process was carried out in this work. Water, hydrofluoric acid (HF) and hydrofluoric acid (HF) +hydrochloric acid (HCl) mixture were chosen as solvent for dissolution of Zr and Hf. In the experiment, 10g of K2ZrF6 was added to each solvent of 100mL. Each solution was heated for 1 hour at 353K. After 1h of this operation, they were cooled down till 293K, and were held for 5 hours at 273K. Concentration of Zr or Hf was measured using ICP analysis. It was found that Hf was separated from Zr-Hf mixed compound with high efficiency, when HF-HCl solution was used for solvent of crystallization. From the comparison of the particle size of each crystal by SEM, it was confirmed that the particle diameter of the crystal showed smaller size with decreasing of Hf content. This paper concerned with purification of Zr from Zr-Hf mixture using crystallization method.

Keywords: crystallization, zirconium, hafnium, separation

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Authors: Maha Salman, Gada Al-Nuwaibit

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The effect of anti-scale magnetic method (AMM) in retarding scaling deposition is confirmed by many researchers, to result in new crystal morphology, the crystal which has the tendency to remain suspended more than precipitated. AMM is considered as an economic method when compared to other common methods used for scale prevention in desalination plant as acid treatment and addition of antiscalant. The current project was initiated to evaluate the effectiveness of AMM in preventing calcium carbonate scaling. The AMM was tested at different flow velocities (1.0, 0.5, 0.3, 0.1, and 0.003 m/s), different operating temperatures (50, 70, and 90°C), different feed pH and different magnetic field strength. The results showed that AMM was effective in retarding calcium carbonate scaling deposition, and the performance of AMM depends strongly on the flow velocity. The scaling retention time was found to be affected by the operating temperatures, flow velocity, and magnetic strength (MS), and in general, it was found that as the operating temperatures increased the effectiveness of the AMM in retarding calcium carbonate (CaCO₃) scaling increased.

Keywords: magnetic treatment, field strength, flow velocity, magnetic scale retention time

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Authors: M. Asghar, K. Mahmood, F. Malik, Lu Na, Y-H Xie, Yasin A. Raja, I. Ferguson

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In this paper, we have reported an enhancement in Seebeck coefficient of un-doped zinc oxide (ZnO) grown by molecular beam epitaxy (MBE) on silicon (001) substrate by annealing treatment. The grown ZnO thin films were annealed in oxygen environment at 500°C – 800°C, keeping a step of 100°C for one hour. Room temperature Seebeck measurements showed that Seebeck coefficient and power factor increased from 222 to 510 µV/K and 8.8×10^-6 to 2.6×10^-4 Wm^-1K^-2 as annealing temperature increased from 500°C to 800°C respectively. This is the highest value of Seebeck coefficient ever reported for un-doped MBE grown ZnO according to best of our knowledge. This observation was related with the improvement of crystal structure of grown films with annealing temperature. X-ray diffraction (XRD) results demonstrated that full width half maximum (FWHM) of ZnO (002) plane decreased and crystalline size increased as the annealing temperature increased. Photoluminescence study revealed that the intensity of band edge emission increased and defect emission decreased as annealing temperature increased because the density of oxygen vacancy related donor defects decreased with annealing temperature. This argument was further justified by the Hall measurements which showed a decreasing trend of carrier concentration with annealing temperature.

Keywords: ZnO, MBE, thermoelectric properties, annealing temperature, crystal structure

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Authors: Andrey V. Osipov, Sergey A. Kukushkin, Andrey V. Luk’yanov

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A method is developed for the solid-phase synthesis of epitaxial layers when the substrate itself is involved into a topochemical reaction and the reaction product grows in the interior of substrate layer. It opens up new possibilities for the relaxation of the elastic energy due to the attraction of point defects formed during the topochemical reaction in anisotropic media. The presented method of silicon carbide (SiC) formation employs a topochemical reaction between the single-crystalline silicon (Si) substrate and gaseous carbon monoxide (CO). The corresponding theory of interaction of point dilatation centers in anisotropic crystals is developed. It is eliminated that the most advantageous location of the point defects is the direction (111) in crystals with cubic symmetry. The single-crystal SiC films with the thickness up to 200 nm have been grown on Si (111) substrates owing to the topochemical reaction with CO. Grown high-quality single-crystal SiC films do not contain misfit dislocations despite the huge lattice mismatch value of ~20%. Also the possibility of growing of thick wide-gap semiconductor films on these templates SiC/Si(111) and, accordingly, its integration into Si electronics, is demonstrated. Finally, the ab initio theory of SiC formation due to the topochemical reaction has been developed.

Keywords: epitaxy, silicon carbide, topochemical reaction, wide-bandgap semiconductors

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Authors: Abdul Majid, Alia Jabeen, Nimra Zulifqar

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The inorganic molecular crystal (IMCs) due to their unusual structure has grabbed a lot of attention due to anisotropy in crystal structure. The IMCs consist of the molecular structures joined together via weak forces. Therefore, a difference between the bonding between the inter-cage and intra-cage interactions exists. To look closely at the bonding and interactions, we investigated interactions between two cages of Sb2O3 structure. The interactions were characterized via Extended Transition State-Natural Orbital for Chemical Valence-method (ETS-NOCV), Natural Bond Orbitals (NBO) and Quantum Theory of Atoms in Molecules (QTAIM). The results revealed strong intra-cage covalent bonding while weak van der Waals (vdWs) interactions along inter-cages exits. This structure cannot be termed as layered material although they have anisotropy in bonding and presence of weak vdWs interactions but its bulk is termed as inorganic layered clusters. This is due to the fact that the free standing sheet/films with these materials are not possible. This type of structures may be the most feasible to be used for the system to deal with high pressures and stress bearing materials.

Keywords: inorganic molecular crystals, density functional theory, cages, interactions

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Authors: Ncoza Dlova, Tivani Mashamba-Thompson

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Garcinia livingstonei (Clusiaceae) extracts, morelloflavone- 7″- sulphate and sargaol were shown to be effective against hyper-pigmentation through inhibition of tyrosinase enzyme, in vitro . The aim of this study is to elucidate the structural mechanism through which morelloflavone- 7″- sulphate and sargaol binds human tyrosinase. Implementing a homology model to construct a tyrosinase model using the crystal structure of a functional unit from Octopus hemocyanin (PDB: 1JS8) as a reference template enabled us to create a human tyrosinase model. Molecular dynamics and binding free energy calculations were optimized to enable molecular dynamics simulation of the copper dependent inhibitors. Results show the importance of the hydrogen bond formation morelloflavone- 7″- sulphate and sargaol between compound and active site residues. Both complexes demonstrated the metallic coordination between compound and arginine residue as well as copper ions within the active site. The comprehensive molecular insight gained from this study should be vital in understanding the binding mechanism morelloflavone- 7″- sulphate and sargaol. Moreover, these results will assist in the design of novel of metal ion dependent enzyme inhibitors as potential anti-hyper-pigmentation disorder therapies.

Keywords: hyper-pigmentation disorders, dyschromia African skin, morelloflavone- 7″- sulphate, sagoal

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Authors: Anupoju Rajeev, Joanne Mathew, Amit Shelke

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In the current study, a new type of Composite Structural Insulated Panels (CSIPs) is developed and investigated its performance against shock loading which can replace the conventional wooden structural materials. The CSIPs is made of Fibre Cement Board (FCB)/aluminum as the facesheet and the expanded polystyrene foam as the core material. As tornadoes are very often in the western countries, it is suggestable to monitor the health of the CSIPs during its lifetime. So, the composite structure is installed with three smart sensors located randomly at definite locations. Each smart sensor is fabricated with an embedded half stainless phononic crystal sensor attached to both ends of the nylon shaft that can resist the shock and impact on facesheet as well as polystyrene foam core and safeguards the system. In addition to the granular crystal sensors, the accelerometers are used in the horizontal spanning and vertical spanning with a definite offset distance. To estimate the health and damage of the CSIP panel using granular crystal sensor, shock wave loading experiments are conducted. During the experiments, the time of flight response from the granular sensors is measured. The main objective of conducting shock wave loading experiments on the CSIP panels is to study the effect and the sustaining capacity of the CSIP panels in the extreme hazardous situations like tornados and hurricanes which are very common in western countries. The effects have been replicated using a shock tube, an instrument that can be used to create the same wind and pressure intensity of tornado for the experimental study. Numerous experiments have been conducted to investigate the flexural strength of the CSIP. Furthermore, the study includes the damage detection using three smart sensors embedded in the CSIPs during the shock wave loading.

Keywords: composite structural insulated panels, damage detection, flexural strength, sandwich structures, shock wave loading

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Authors: Vera Varazashvili, Murman Tsarakhov, Tamar Mirianashvili, Teimuraz Pavlenishvili, Tengiz Machaladze, Mzia Khundadze

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Standard Gibbs energy of formation ΔGfor(298.15) of lanthanide-iron double oxides of garnet-type crystal structure R3Fe5O12 - RIG (R – are rare earth ions) from initial oxides are evaluated. The calculation is based on the data of standard entropies S298.15 and standard enthalpies ΔH298.15 of formation of compounds which are involved in the process of garnets synthesis. Gibbs energy of formation is presented as temperature function ΔGfor(T) for the range 300-1600K. The necessary starting thermodynamic data were obtained from calorimetric study of heat capacity and by using the semi-empirical method for calculation of ΔH298.15 (formation). Thermodynamic functions for standard temperature – enthalpy, entropy and Gibbs energy - are recommended as reference data for technological evaluations. Through the isostructural series of rare earth-iron garnets the correlation between thermodynamic properties and characteristics of lanthanide ions are elucidated.

Keywords: calorimetry, entropy, heat capacity, Gibbs energy of formation, rare earth iron garnets

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Authors: Pavlo Selyshchev

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A theoretical approach to describe kinetic of heat transfer between an irradiated sample and environment is developed via formalism of the Complex systems and kinetic equations. The irradiated material is a metastable system with non-linear feedbacks, which can give rise to different regimes of buildup and annealing of radiation-induced defects, heating and heat transfer with environment. Irradiation with energetic particles heats the sample and produces defects of the crystal lattice of the sample. The crystal with defects accumulates extra (non-thermal) energy, which is transformed into heat during the defect annealing. Any increase of temperature leads to acceleration of defect annealing, to additional transformation of non-thermal energy into heat and to further growth of the temperature. Thus a non-linear feedback is formed. It is shown that at certain conditions of irradiation this non-linear feedback leads to self-oscillations of the defect density, the temperature of the irradiated sample and the heat transfer between the sample and environment. Simulation and analysis of these phenomena is performed. The frequency of the self-oscillations is obtained. It is determined that the period of the self-oscillations is varied from minutes to several hours depending on conditions of irradiation and properties of the sample. Obtaining results are compared with experimental ones.

Keywords: irradiation, heat transfer, non-linear feed-back, self-oscillations

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Authors: Yanan Zhu

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Based on the previous work about the influence mechanism of the mobility difference of phenyl and thienyl substituent semiconductors, we have made further exploration towards to design high-performance organic thin-film transistors. The substituent groups effect plays a significant role in materials properties and device performance as well. For the theoretical study, simulation of materials property and crystal packing can supply scientific guidance for materials synthesis in experiments. This time, we have taken the computational methods to design a new material substituent with furan groups, which are the potential to be used in organic thin-film transistors and organic single-crystal transistors. The reorganization energy has been calculated and much lower than 2,6-diphenyl anthracene (DPAnt), which performs large mobility as more than 30 cm²V⁻¹s⁻¹. Moreover, the other important parameter, charge transfer integral is larger than DPAnt, which suggested the furan substituent material may get a much better charge transport data. On the whole, the mechanism investigation based on phenyl and thienyl assisted in designing novel materials with furan substituent, which is predicted to be an outperformed organic field-effect transistors.

Keywords: theoretical calculation, mechanism, mobility, organic transistors

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Authors: Evrim Colak, Andriy E. Serebryannikov, Pavel V. Usik, Ekmel Ozbay

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Working with a dielectric photonic crystal (PC) structure which does not include surface corrugations, unidirectional transmission and dual-beam splitting are observed under normal incidence as a result of the strong diffractions caused by the embedded defect layer. The defect layer has twice the period of the regular PC segments which sandwich the defect layer. Although the PC has even number of rows, the structural symmetry is broken due to the asymmetric placement of the defect layer with respect to the symmetry axis of the regular PC. The simulations verify that efficient splitting and occurrence of strong diffractions are related to the dispersion properties of the Floquet-Bloch modes of the photonic crystal. Unidirectional and bi-directional splitting, which are associated with asymmetric transmission, arise due to the dominant contribution of the first positive and first negative diffraction orders. The effect of the depth of the defect layer is examined by placing single defect layer in varying rows, preserving the asymmetry of PC. Even for deeply buried defect layer, asymmetric transmission is still valid even if the zeroth order is not coupled. This transmission is due to evanescent waves which reach to the deeply embedded defect layer and couple to higher order modes. In an additional selected performance, whichever surface is illuminated, i.e., in both upper and lower surface illumination cases, incident beam is split into two beams of equal intensity at the output surface where the intensity of the out-going beams are equal for both illumination cases. That is, although the structure is asymmetric, symmetric bidirectional transmission with equal transmission values is demonstrated and the structure mimics the behavior of symmetric structures. Finally, simulation studies including the examination of a coupled-cavity defect for two different permittivity values (close to the permittivity values of GaAs or Si and alumina) reveal unidirectional splitting for a wider band of operation in comparison to the bandwidth obtained in the case of a single embedded defect layer. Since the dielectric materials that are utilized are low-loss and weakly dispersive in a wide frequency range including microwave and optical frequencies, the studied structures should be scalable to the mentioned ranges.

Keywords: asymmetric transmission, beam deflection, blazing, bi-directional splitting, defect layer, dual beam splitting, Floquet-Bloch modes, isofrequency contours, line defect, oblique incidence, photonic crystal, unidirectionality

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Authors: Rayan B. M. Ameen, Ian P. Jones, Yu Lung Chiu

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Single alpha-beta colony micro-pillars have been manufactured from a polycrystalline commercial Ti-6Al-4V sample using Focused Ion Beam (FIB). Each pillar contained two alpha lamellae separated by a thin fillet of beta phase. A nano-indenter was then used to conduct uniaxial micro-compression tests on Ti alloy single crystals, using a diamond flat tip as a compression platen. By controlling the crystal orientation along the micro-pillar using Electron back scattering diffraction (EBSD) different slip systems have been selectively activated. The advantage of the micro-compression method over conventional mechanical testing techniques is the ability to localize a single crystal volume which is characterizable after deformation. By matching the stress-strain relations resulting from micro-compression experiments to TEM (Transmission Electron Microscopy) studies of slip transmission mechanisms through the α-β interfaces, some proper constitutive material parameters such as the role of these interfaces in determining yield, strain-hardening behaviour, initial dislocation density and the critical resolved shear stress are suggested.

Keywords: α/β-Ti alloy, focused ion beam, micro-mechanical test, nano-indentation, transmission electron diffraction, plastic flow

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Authors: Jurij Tasinkiewicz

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The aim of this work is to present a theoretical analysis of a 2D ultrasound transducer comprised of crossed arrays of metal strips placed on both sides of thin piezoelectric layer (a). Such a structure is capable of electronic beam-steering of generated wave beam both in elevation and azimuth. In this paper, a semi-analytical model of the considered transducer is developed. It is based on generalization of the well-known BIS-expansion method. Specifically, applying the electrostatic approximation, the electric field components on the surface of the layer are expanded into fast converging series of double periodic spatial harmonics with corresponding amplitudes represented by the properly chosen Legendre polynomials. The problem is reduced to numerical solving of certain system of linear equations for unknown expansion coefficients.

Keywords: beamforming, transducer array, BIS-expansion, piezoelectric layer

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Authors: Sefiu A. Bello, Nasirudeen K. Raji, Jeleel A. Adebisi, Sadiq A. Raji

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Pure metals are not used in most cases for structural applications because of their limited properties. Presently, high entropy alloys (HEAs) are emerging by mixing comparative proportions of metals with the aim of maximizing the entropy leading to enhancement in structural and mechanical properties. Aluminum Silicon Nickel Iron Vanadium (AlSiNiFeV) alloy was developed using stir cast technique and analysed. Results obtained show that the alloy grade G0 contains 44 percentage by weight (wt%) Al, 32 wt% Si, 9 wt% Ni, 4 wt% Fe, 3 wt% V and 8 wt% for minor elements with tensile strength and elongation of 106 Nmm^-2 and 2.68%, respectively. X-ray diffraction confirmed intermetallic compounds having hexagonal closed packed (HCP), orthorhombic and cubic structures in cubic dendritic matrix. This affirmed transformation from the cubic structures of elemental constituents of the HEAs to the precipitated structures of the intermetallic compounds. A maximum tensile strength of 188 Nmm^-2 with 4% elongation was noticed at 10wt% of silica addition to the G0. An increase in tensile strength with an increment in silica content could be attributed to different phases and crystal geometries characterizing each HEA.

Keywords: HEAs, phases model, aluminium, silicon, tensile strength, model

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Authors: Zone-Ching Lin, Hao-Yuan Jheng, Zih-Wun Jhang

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The paper innovatively proposes using the concept of specific down force energy (SDFE) and AFM machine to establish a machining method of cross-shape nanochannel on single-crystal silicon substrate. As for machining a cross-shape nanochannel by AFM machine, the paper develop a method of machining cross-shape nanochannel groove at a fixed down force by using SDFE theory and combining the planned cutting path of cross-shape nanochannel up to 5th machining layer it finally achieves a cross-shape nanochannel at a cutting depth of around 20nm. Since there may be standing burr at the machined cross-shape nanochannel edge, the paper uses a smaller down force to cut the edge of the cross-shape nanochannel in order to lower the height of standing burr and converge the height of standing burr at the edge to below 0.54nm as set by the paper. Finally, the paper conducts experiments of machining cross-shape nanochannel groove on single-crystal silicon by AFM probe, and compares the simulation and experimental results. It is proved that this proposed machining method of cross-shape nanochannel is feasible.

Keywords: atomic force microscopy (AFM), cross-shape nanochannel, silicon substrate, specific down force energy (SDFE)

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Authors: I. Shuro

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The crystal structure of Tin Sulfide prepared by certain chemical methods is investigated using High-Resolution Transmission Electron Microscopy (HRTEM), Scanning Electron Microscopy (SEM), and X-ray diffraction (XRD) methods. An anomalous HRTEM Fast Fourier Transform (FFT) exhibited a central scatter of diffraction spots, which is surrounded by secondary clusters of spots arranged in a hexagonal pattern around the central cluster was observed. FFT analysis has revealed a long lattice parameter and mostly viewed along a hexagonal axis where there many columns of atoms slightly displaced from one another. This FFT analysis has revealed that the metal sulfide has a long-range order interwoven chain of atoms in its crystal structure. The observed crystalline structure is inconsistent with commonly observed FFT patterns of chemically synthesized Tin Sulfide nanocrystals and thin films. SEM analysis showed the morphology of a myriad of multi-shaped crystals ranging from hexagonal, cubic, and spherical micro to nanostructured crystals. This study also investigates the presence of quasi-crystals as reflected by the presence of mixed local symmetries.

Keywords: fast fourier transform, high resolution transmission electron microscopy, tin sulfide, crystalline structure

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Authors: Mechlouch Ridha Fethi

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This paper presents a recent mathematical model in political sciences concerning democracy. The model is represented by a logarithmic equation linking the Relative Index of Democracy (RID) to Participation Ratio (PR). Firstly the meanings of the different parameters of the model were presented; and the variation curve of the RID according to PR with different critical areas was discussed. Secondly, the model was applied to a virtual group where we show that the model can be applied depending on the gender. Thirdly, it was observed that the model can be extended to different language models of democracy and that little use to assess the state of democracy for some International organizations like UNO.

Keywords: democracy, mathematic, modelization, quantification

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Authors: Le Kang

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On the research question of 'how to achieve USR', this contribution reflects the concept of university social responsibility, identify three achievement models of USR as the society - diversified model, the university-cooperation model, the government - compound model, also conduct a case study to explore characteristics of Chinese achievement model of USR. The contribution concludes with discussion of how the university, government and society balance demands and roles, make necessarily strategic adjustment and innovative approach to repair the shortcomings of each achievement model.

Keywords: modern university, USR, achievement model, compound model

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Authors: Sakshi Tomar, Renu Chadha

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Cocrystallization comprises a selective route to the intensive design of pharmaceutical products with desired physiochemical and pharmacokinetic properties. The present study is focused on the preparation, characterization, and evaluation of etodolac (ET) co-crystals with coformers nicotinamide (ETNI) and Glutaric acid (ETGA), using cocrystallization approach. Preliminarily examination of the prepared co-crystal was done by differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FT-IR), powder X-ray diffraction (PXRD). DSC thermographs of ETNI and ETGA cocrystals showed single sharp melting endotherms at 144°C and 135°C, respectively, which were different from the melting of drugs and coformers. FT-IR study points towards carbonyl-acid interaction sandwiched between the involving molecules. The emergence of new peaks in the PXRD pattern confirms the formation of new crystalline solid forms. Both the cocrystals exhibited better apparent solubility, and 3.8-5.0 folds increase in IDR were established, as compared to pure etodolac. Evaluations of these solid forms were done using anti-osteoarthritic activities. All the results indicate that etodolac cocrystals possess better anti-osteoarthritic efficacy than free drug. Thus loom of cocrystallization has been found to be a viable approach to resolve the solubility and bioavailability issues that circumvent the use of potential antiosteoarthritic molecules.

Keywords: bioavailability, etodolac, nicotinamide, osteoarthritis

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Authors: Nazli Eslamirad, Peter C. Junk, Jun Wang, Glen B. Deacon

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Since coordination behavior of pyrazoles and pyrazolate ions are widely versatile towards a great range of metals such as d-block, f-block as well as main group elements; they attract interest as ligands for preparing compounds. A variety of rare-earth pyrazolate complexes have been synthesized by redox transmetalation/protolysis (RTP) previously, therefore, a variety of rare-earth pyrazolate complexes using two pyrazoles, 3,5-dimethylpyrazole (Me₂pzH) and 3,5-di-tert -butylpyrazolate (t-Bu₂pzH), in which the structures span the whole La-Lu array beside Sc and Y has been synthesized by RTP reaction. There have been further developments in this study: Synthesizing structure of [Tb(Me₂pz)₃(thf)]₂ which is isomorphous with those of the previously reported [Dy(Me₂pz)₃(thf)]₂ and [Lu(Me₂pz)₃(thf)]₂ analogous that has two µ-1(N):2(Nʹ)-Me2pz ligands (the most common pyrazolate ligation for non-rare-earth complexes). Previously most of the reported compounds using t-Bu2pzH were monomeric compounds however the lanthanum derivative [La(Me₂pz)₃thf₂] ,which has been reported previously without crystal structure, has now been structurally characterized, along with cerium and lutetium analogue. Also a polymeric structure with samarium has now been synthesized which the neodymium analogue has been reported previously and comparing these polymeric structures can support the idea that the geometry of Sm(tBu₂pz)₃ affect the coordination of the solvent. Also, by using 1,2-dimethoxyethane (DME) instead of tetrahydrofuran (THF) new [Er(tBu₂pz)₃ (dme)₂] has now been reported.

Keywords: lanthanoid complexes, pyrazolate, redox transmetalation/protolysis, x-ray crystal structures

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Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

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A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).

Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction

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Authors: Wenjun Zhang, Thao Thi Le, Dongyup Shin, Jong Min Kim

Abstract:

Electrochemical hydrogen peroxide (H₂O₂) synthesis holds significant promise for decentralized environmental remediation through the electro-Fenton process. However, challenges persist, such as the absence of robust electrocatalysts for the selective two-electron oxygen reduction reaction (2e⁻ ORR) and the high cost and sluggish kinetics of conventional electro-Fenton systems in treating highly concentrated wastewater. This study introduces an efficient water treatment system for removing substantial quantities of organic pollutants using an advanced electro-Fenton system coupled with a high-valent NiO catalyst. By employing a precipitation method involving crystal facet and cation vacancy engineering, a trivalent Ni (Ni³⁺)-rich NiO catalyst with a (111)-domain-exposed crystal facet, named {111}-NivO, was synthesized. This catalyst exhibited a remarkable 96% selectivity and a high mass activity of 59 A g⁻¹ for H₂O₂ production, outperforming all previously reported Ni-based catalysts. Furthermore, an advanced electro-Fenton system, integrated with a flow cell for electrochemical H₂O₂ production, was utilized to achieve 100% removal of 50 ppm bisphenol A (BPA) in 200 mL of wastewater under heavy-duty conditions, reaching a superior rapid degradation rate (4 min, k = 1.125 min⁻¹), approximately 102 times faster than the conventional electro-Fenton system. The hyper-efficiency is attributed to the continuous and appropriate supply of H₂O₂, the provision of O₂, and the timely recycling of the electrolyte under high current density operation. This catalyst also demonstrated a 93% removal of total organic carbon after 2 hours of operation and can be applied for efficient removal of highly concentrated phenol pollutants from aqueous systems, which opens new avenues for wastewater treatment.

Keywords: hydrogen peroxide production, nickel oxides, crystal facet and cation vacancy engineering, wastewater treatment, flow cell, electro-Fenton

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Authors: Rakesh Hajiyani, Chetan Chauhan, Harshkant Jethva, Mihir Joshi

Abstract:

Metal bis-thiourea type organo-metallic crystals are popular as non-linear optical materials. Bis-thiourea nickel barium chloride was synthesized and crystals were grown by slow aqueous solvent evaporation technique. The transparent and colorless crystals having maximum dimensions of 13 mm x 8 mm x 2.2 mm were obtained. The EDAX was carried out to estimate the content of nickel and barium in the grown crystals. The powder XRD analysis suggested orthorhombic crystal structure with unit cell parameters as: a= 9.70 Å, b= 10.68 Å and c= 17.95 Å. The FTIR spectroscopy study confirmed the presence of various functional groups. The UV-vis spectroscopy study indicated that the crystals were transparent in the visible region with 90% transmittance level further optical parameters were studied. From the TGA it was found that the crystals remained stable up to 170 0C and then decomposed through two decomposition stages. The dielectric study was carried out in the frequency range of applied field from 500 Hz to 1 MHz. The variations of dielectric constant, dielectric loss were studied with frequency. It was found that the dielectric constant and the dielectric loss decreased as the frequency of applied field increased. The results are discussed.

Keywords: crystal growth, dielectric study, optical parameters, organo-metallic crystals, powder xrd, slow evaporation technique, TGA

Procedia PDF Downloads 425

Authors: M. F. Slim, A. Alhussein, F. Sanchette, M. François

Abstract:

Thin films are widely used in various applications to enhance the surface properties and characteristics of materials. They are used in many domains such as: biomedical, automotive, aeronautics, military, electronics and energy. Depending on the elaboration technique, the elastic behavior of thin films may be different from this of bulk materials. This dependence on the elaboration techniques and their parameters makes the control of the elasticity constants of coated components necessary. Our work is focused on the characterization of the elasticity constants of isotropic thin films by means of Impulse Excitation Techniques. The tests rely on the measurement of the sample resonance frequency before and after deposition. In this work, a finite element model was performed with ABAQUS software. This model was then compared with the analytical approaches used to determine the Young’s and shear moduli. The best model to determine the film Young’s modulus was identified and a relation allowing the determination of the shear modulus of thin films of any thickness was developed. In order to confirm the model experimentally, Tungsten films were deposited on glass substrates by DC magnetron sputtering of a 99.99% purity tungsten target. The choice of tungsten was done because it is well known that its elastic behavior at crystal scale is ideally isotropic. The macroscopic elasticity constants, Young’s and shear moduli and Poisson’s ratio of the deposited film were determined by means of Impulse Excitation Technique. The Young’s modulus obtained from IET was compared with measurements by the nano-indentation technique. We did not observe any significant difference and the value is in accordance with the one reported in the literature. This work presents a new methodology on the determination of the elasticity constants of thin films using Impulse Excitation Technique. A formulation allowing the determination of the shear modulus of a coating, whatever the thickness, was developed and used to determine the macroscopic elasticity constants of tungsten films. The developed model was validated numerically and experimentally.

Keywords: characterization, coating, dynamical resonant method, Poisson's ratio, PVD, shear modulus, Young's modulus

Procedia PDF Downloads 338

Authors: Oktira Roka Aji, Maelita R. Moeis, Ihsanawati, Ernawati A. Giri-Rachman

Abstract:

Globally, tuberculosis (TB) remains a leading cause of death. The emergence of multidrug-resistant strains and extensively drug-resistant strains have become a major public concern. One of the potential candidates for drug target is the cytoplasmic domain of PhoR Histidine Kinase, a part of the Two Component System (TCS) PhoR-PhoP in Mycobacterium tuberculosis (Mtb). TCS PhoR-PhoP relay extracellular signal to control the expression of 114 virulent associated genes in Mtb. The 3D structure of PhoR cytoplasmic domain is needed to screen novel drugs using structure based drug discovery. The PhoR cytoplasmic domain from Mtb H37Rv was overexpressed in E. coli BL21(DE3), then purified using IMAC Ni-NTA Agarose his-tag affinity column and DEAE-ion exchange column chromatography. The molecular weight of the purified protein was estimated to be 37 kDa after SDS-PAGE analysis. This sample was used for pre-crystallization screening by applying sitting drop vapor diffusion method using Natrix (HR2-116) 48 solutions crystal screen kit at 25ºC. Needle-like crystals were observed after the seventh day of incubation in test solution No.47 (0.1 M KCl, 0.01 M MgCl2.6H2O, 0.05 M Tris-Cl pH 8.5, 30% v/v PEG 4000). Further testing is required for confirming the crystal.

Keywords: tuberculosis, two component system, histidine kinase, needle-like crystals

Procedia PDF Downloads 408

Authors: Seon Ho Kim, Minho Bang, Seok Min Choi, Young Moon Lee, Dong Kwan Kim, Hyung Hee Cho

Abstract:

Gas turbines are heat engines that convert chemical energy into electrical energy through mechanical energy. Since their high energy density per unit volume and low pollutant emissions, gas turbines are classified as clean energy. In order to obtain better performance, the turbine inlet temperature of the current gas turbine is operated at about 1600℃, and thermal damage is a very serious problem. Especially, these thermal damages are more prominent in off-design conditions than in design conditions. In this study, the thermal damage characteristics of high temperature components of a gas turbine made of a single crystal material are studied numerically for the off-design operating conditions. The target gas turbine is configured as a reheat cycle and is operated in peak load operation mode, not normal operation. In particular, the target gas turbine features a lot of low-load operation. In this study, a commercial code, ANSYS 18.2, was used for analyzing the thermal-flow coupling problems. As a result, the flow separation phenomenon on the pressure side due to the flow reduction was remarkable at the off-design condition, and the high heat transfer coefficient at the upper end of the suction surface due to the tip leakage flow was appeared.

Keywords: gas turbine, single crystal blade, off-design, thermal analysis

Procedia PDF Downloads 187