Search results for: OFHC copper film
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 1949

Search results for: OFHC copper film

359 A Study of Electric Generation Characteristics for Thin-Film Piezoelectric PbZrTiO₃ Ceramic Plate during the Static and Cyclic Loading Conditions

Authors: Tsukasa Ogawa, Mitsuhiro Okayasu

Abstract:

To examine the generation properties of electric power for piezoelectric (PbZrTiO3) ceramic plates, the electric-power generation characteristics were examined experimentally and numerically during cyclic bending under various loading fixtures with different contact condition, i.e., point and area contact. In the low applied loading condition between 10 and 50 N, increasing the load-contact area on the piezoelectric ceramic led to a nonlinear decrease in the generated voltage. Decreasing contact area, including the point contact, basically enhanced the generated voltage, although the voltage saturated during loading when the contact area is less than ϕ5 mm, which was attributed to the high strain status, resulting in the material failure, i.e., high stress concentration. In this case, severe plastic deformation and the domain switching were dominated failure modes in the ceramic. From this approach, it is clear that the applied load became more larger (50 ~100 N), larger contact area (ϕ10 ~ ϕ20 mm) became advantageous for power generation. Based upon this cyclic loading was carried out to investigate the fatigue characteristics of the piezoelectric ceramic late. For all contact conditions, electric voltage dropped in the beginning of the cyclic loading, although the higher electric generation was stable in the further cyclic loading for the contact area of ϕ10 ~ ϕ20 mm. In constant, further decrement of electric generation occurred for the point contact condition, and the low electric voltage was generated for the larger contact condition.

Keywords: electric power generation, piezoelectric ceramic, lead zirconate titanate ceramic, loading conditions

Procedia PDF Downloads 155
358 Effect of Intrinsic Point Defects on the Structural and Optical Properties of SnO₂ Thin Films Grown by Ultrasonic Spray Pyrolysis Method

Authors: Fatiha Besahraoui, M'hamed Guezzoul, Kheira Chebbah, M'hamed Bouslama

Abstract:

SnO₂ thin film is characterized by Atomic Force Microscopy (AFM) and Photoluminescence Spectroscopies. AFM images show a dense surface of columnar grains with a roughness of 78.69 nm. The PL measurements at 7 K reveal the presence of PL peaks centered in IR and visible regions. They are attributed to radiative transitions via oxygen vacancies, Sn interstitials, and dangling bonds. A bands diagram model is presented with the approximate positions of intrinsic point defect levels in SnO₂ thin films. The integrated PL measurements demonstrate the good thermal stability of our sample, which makes it very useful in optoelectronic devices functioning at room temperature. The unusual behavior of the evolution of PL peaks and their full width at half maximum as a function of temperature indicates the thermal sensitivity of the point defects present in the band gap. The shallower energy levels due to dangling bonds and/or oxygen vacancies are more sensitive to the temperature. However, volume defects like Sn interstitials are thermally stable and constitute deep and stable energy levels for excited electrons. Small redshifting of PL peaks is observed with increasing temperature. This behavior is attributed to the reduction of oxygen vacancies.

Keywords: transparent conducting oxide, photoluminescence, intrinsic point defects, semiconductors, oxygen vacancies

Procedia PDF Downloads 67
357 Preparation and Characterization of Phosphate-Nickel-Titanium Composite Coating Obtained by Sol Gel Process for Corrosion Protection

Authors: Khalidou Ba, Abdelkrim Chahine, Mohamed Ebn Touhami

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A strong industrial interest is focused on the development of coatings for anticorrosion protection. In this context, phosphate composite materials are expanding strongly due to their chemical characteristics and their interesting physicochemical properties. Sol-gel coatings offer high homogeneity and purity that may lead to obtain coating presenting good adhesion to metal surface. The goal behind this work is to develop efficient coatings for corrosion protection of steel to extend its life. In this context, a sol gel process allowing to obtain thin film coatings on carbon steel with high resistance to corrosion has been developed. The optimization of several experimental parameters such as the hydrolysis time, the temperature, the coating technique, the molar ratio between precursors, the number of layers and the drying mode has been realized in order to obtain a coating showing the best anti-corrosion properties. The effect of these parameters on the microstructure and anticorrosion performance of the films sol gel coating has been investigated using different characterization methods (FTIR, XRD, Raman, XPS, SEM, Profilometer, Salt Spray Test, etc.). An optimized coating presenting good adhesion and very stable anticorrosion properties in salt spray test, which consists of a corrosive attack accelerated by an artificial salt spray consisting of a solution of 5% NaCl, pH neutral, under precise conditions of temperature (35 °C) and pressure has been obtained.

Keywords: sol gel, coating, corrosion, XPS

Procedia PDF Downloads 115
356 Study on Properties of Carbon-based Layer for Proton Exchange Membrane Fuel Cell Application

Authors: Pei-Jung Wu, Ching-Ying Huang, Chih-Chia Lin, Chun-Han Li, Chien-Yuan Wang

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The fuel cell market has considerable development potential, but the cost is still less competitive. Replacing the traditional graphite plate with a stainless steel plate as a bipolar plate can greatly reduce the weight and volume of the stack, and has more cost advantages. However, the passivation layer on the surface of stainless steel makes the contact resistance reach the ohmic level and reduces the performance of the fuel cell. Therefore, it is necessary to reduce the interfacial contact resistance through the surface treatment. In this research, the thickness, uniformity, interfacial contact resistance (ICR), and adhesion of the carbon-based layer was analyzed. On the other hand, the effect of coating properties on the performance of the fuel cell was verified through I-V tests. The results show that after coating the contact resistance is greatly reduced by three stages to the microohm level, and as the film thickness is reduced, the contact resistance is reduced from 229~118 mΩ-cm² to 135~73 mΩ-cm² at a general assembly pressure of 1 to 2 MPa., and the current density at 0.6 V increased from 485.7 mA/cm² to 575.7 mA/cm². This study verifies the importance of the uniformity and ICR of the coating on proton exchange membrane fuel cell (PEMFC), and the surface coating technology is the key to affecting the characteristics of the coating.

Keywords: contact resistance, proton exchange membrane fuel cell, PEMFC, SS bipolar plate, spray coating process

Procedia PDF Downloads 190
355 Synthesis of 5'-Azidonucleosides as Building Blocks for the Preparation of Biologically Active Bioconjugates

Authors: Brigitta Bodnár, Lajos Kovács, Zoltán Kupihár

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The cancer cells require higher amount of nucleoside building blocks for their proliferation, therefore they have significantly higher uptake of nucleosides by the different nucleoside transporters. Therefore, the conjugation with nucleosides may significantly increase the efficiency and selectivity of potential active pharmaceutical ingredients. On the other hand, the advantage of using a nucleoside could be either the higher activity on targeted enzymes overrepresented in cancer cells or an enhanced cellular uptake of the bioconjugates in these cells compared to the healthy ones. This fact can be used to make the nucleosides, as targeting moieties covalently bound to anti-cancer drug molecules which can selectively accumulate in cancer cells. However, in order to form the nucleoside-drug conjugates, such nucleoside building blocks are needed, which can selectively be coupled to the drug molecules containing even a high number of diverse functional groups. One of the most selective conjugation techniques is the copper-catalyzed azide-alkyne click reaction that requires the presence of an alkyl group on one of the conjugated molecules and an azide group on the other. In case of nucleosides, the development of azide group is simpler for which the replacement of the 5'-hydroxy group is the most suitable. This transformation generally involves many side reactions and result in very low yields. In addition, during our experiments, the transformation of the 2'-deoxyguanosine to the corresponding 5'-deoxy-5’-azido-2’-deoxyguanosine could not be performed with any of the methods described in the literature. Therefore, we have tried to overcome these difficulties with not only using the traditional process based on the 2 step exchange of tosyl to azide, but also using the Mitsunobu reaction which requires only one step. However, this path proved to be unsuccessful in spite of the optimizing the reaction conditions. Finally, a method has been developed whereby the azide groups were incorporated into the 5’-position resulting in significantly better yields compared to all other previous methods, and we were able to produce all the four nucleoside derivatives.

Keywords: 5'-azidonucleosides, bioconjugate, click reaction, proliferation

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354 Efficiency and Reliability Analysis of SiC-Based and Si-Based DC-DC Buck Converters in Thin-Film PV Systems

Authors: Elaid Bouchetob, Bouchra Nadji

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This research paper compares the efficiency and reliability (R(t)) of SiC-based and Si-based DC-DC buck converters in thin layer PV systems with an AI-based MPPT controller. Using Simplorer/Simulink simulations, the study assesses their performance under varying conditions. Results show that the SiC-based converter outperforms the Si-based one in efficiency and cost-effectiveness, especially in high temperature and low irradiance conditions. It also exhibits superior reliability, particularly at high temperature and voltage. Reliability calculation (R(t)) is analyzed to assess system performance over time. The SiC-based converter demonstrates better reliability, considering factors like component failure rates and system lifetime. The research focuses on the buck converter's role in charging a Lithium battery within the PV system. By combining the SiC-based converter and AI-based MPPT controller, higher charging efficiency, improved reliability, and cost-effectiveness are achieved. The SiC-based converter proves superior under challenging conditions, emphasizing its potential for optimizing PV system charging. These findings contribute insights into the efficiency, reliability, and reliability calculation of SiC-based and Si-based converters in PV systems. SiC technology's advantages, coupled with advanced control strategies, promote efficient and sustainable energy storage using Lithium batteries. The research supports PV system design and optimization for reliable renewable energy utilization.

Keywords: efficiency, reliability, artificial intelligence, sic device, thin layer, buck converter

Procedia PDF Downloads 43
353 Theoretical Study of Structural, Magnetic, and Magneto-Optical Properties of Ultrathin Films of Fe/Cu (001)

Authors: Mebarek Boukelkoul, Abdelhalim Haroun

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By means of the first principle calculation, we have investigated the structural, magnetic and magneto-optical properties of the ultra-thin films of Fen/Cu(001) with (n=1, 2, 3). We adopted a relativistic approach using DFT theorem with local spin density approximation (LSDA). The electronic structure is performed within the framework of the Spin-Polarized Relativistic (SPR) Linear Muffin-Tin Orbitals (LMTO) with the Atomic Sphere Approximation (ASA) method. During the variational principle, the crystal wave function is expressed as a linear combination of the Bloch sums of the so-called relativistic muffin-tin orbitals centered on the atomic sites. The crystalline structure is calculated after an atomic relaxation process using the optimization of the total energy with respect to the atomic interplane distance. A body-centered tetragonal (BCT) pseudomorphic crystalline structure with a tetragonality ratio c/a larger than unity is found. The magnetic behaviour is characterized by an enhanced magnetic moment and a ferromagnetic interplane coupling. The polar magneto-optical Kerr effect spectra are given over a photon energy range extended to 15eV and the microscopic origin of the most interesting features are interpreted by interband transitions. Unlike thin layers, the anisotropy in the ultra-thin films is characterized by a perpendicular magnetization which is perpendicular to the film plane.

Keywords: ultrathin films, magnetism, magneto-optics, pseudomorphic structure

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352 Risk Assessment of Trace Element Pollution in Gymea Bay, NSW, Australia

Authors: Yasir M. Alyazichi, Brian G. Jones, Errol McLean, Hamd N. Altalyan, Ali K. M. Al-Nasrawi

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The main purpose of this study is to assess the sediment quality and potential ecological risk in marine sediments in Gymea Bay located in south Sydney, Australia. A total of 32 surface sediment samples were collected from the bay. Current track trajectories and velocities have also been measured in the bay. The resultant trace elements were compared with the adverse biological effect values Effect Range Low (ERL) and Effect Range Median (ERM) classifications. The results indicate that the average values of chromium, arsenic, copper, zinc, and lead in surface sediments all reveal low pollution levels and are below ERL and ERM values. The highest concentrations of trace elements were found close to discharge points and in the inner bay, and were linked with high percentages of clay minerals, pyrite and organic matter, which can play a significant role in trapping and accumulating these elements. The lowest concentrations of trace elements were found to be on the shoreline of the bay, which contained high percentages of sand fractions. It is postulated that the fine particles and trace elements are disturbed by currents and tides, then transported and deposited in deeper areas. The current track velocities recorded in Gymea Bay had the capability to transport fine particles and trace element pollution within the bay. As a result, hydrodynamic measurements were able to provide useful information and to help explain the distribution of sedimentary particles and geochemical properties. This may lead to knowledge transfer to other bay systems, including those in remote areas. These activities can be conducted at a low cost, and are therefore also transferrable to developing countries. The advent of portable instruments to measure trace elements in the field has also contributed to the development of these lower cost and easily applied methodologies available for use in remote locations and low-cost economies.

Keywords: current track velocities, gymea bay, surface sediments, trace elements

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351 Studies of the Corrosion Kinetics of Metal Alloys in Stagnant Simulated Seawater Environment

Authors: G. Kabir, A. M. Mohammed, M. A. Bawa

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The paper presents corrosion behaviors of Naval Brass, aluminum alloy and carbon steel in simulated seawater under stagnant conditions. The behaviors were characterized on the variation of chloride ions concentration in the range of 3.0wt% and 3.5wt% and exposure time. The weight loss coupon-method immersion technique was employed. The weight loss for the various alloys was measured. Based on the obtained results, the corrosion rate was determined. It was found that the corrosion rates of the various alloys are related to the chloride ions concentrations, exposure time and kinetics of passive film formation of the various alloys. Carbon steel, suffers corrosion many folds more than Naval Brass. This indicated that the alloy exhibited relatively strong resistance to corrosion in the exposure environment of the seawater. Whereas, the aluminum alloy exhibited an excellent and beneficial resistance to corrosion more than the Naval Brass studied. Despite the prohibitive cost, Naval Brass and aluminum alloy, indicated to have beneficial corrosion behavior that can offer wide range of application in seashore operations. The corrosion kinetics parameters indicated that the corrosion reaction is limited by diffusion mass transfer of the corrosion reaction elements and not by reaction controlled.

Keywords: alloys, chloride ions concentration, corrosion kinetics, corrosion rate, diffusion mass transfer, exposure time, seawater, weight loss

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350 Blade Runner and Slavery in the 21st Century

Authors: Bülent Diken

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This paper looks to set Ridley Scott’s original film Blade Runner (1982) and Denis Villeneuve’s Blade Runner 2049 (2017) in order to provide an analysis of both films with respect to the new configurations of slavery in the 21st century. Both Blade Runner films present a de-politicized society that oscillates between two extremes: the spectral (the eye, optics, digital communications) and the biopolitical (the body, haptics). On the one hand, recognizing the subject only as a sign, the society of the spectacle registers, identifies, produces and reproduces the subject as a code. At the same time, though, the subject is constantly reduced to a naked body, to bare life, for biometric technologies to scan it as a biological body or body parts. Being simultaneously a pure code (word without body) and an instrument slave (body without word), the replicants are thus the paradigmatic subjects of this society. The paper focuses first on the similarity: both films depict a relationship between masters and slaves, that is, a despotic relationship. The master uses the (body of the) slave as an instrument, as an extension of his own body. Blade Runner 2019 frames the despotic relation in this classical way through its triangulation with the economy (the Tyrell Corporation) and the slave-replicants’ dissent (rejecting their reduction to mere instruments). In a counter-classical approach, in Blade Runner 2049, the focus shifts to another triangulation: despotism, economy (the Wallace Corporation) and consent (of replicants who no longer perceive themselves as slaves).

Keywords: Blade Runner, the spectacle, bio-politics, slavery, imstrumentalisation

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349 In₀.₁₈Al₀.₈₂N/AlN/GaN/Si Metal-Oxide-Semiconductor Heterostructure Field-Effect Transistors with Backside Metal-Trench Design

Authors: C. S Lee, W. C. Hsu, H. Y. Liu, C. J. Lin, S. C. Yao, Y. T. Shen, Y. C. Lin

Abstract:

In₀.₁₈Al₀.₈₂N/AlN/GaN metal-oxide-semiconductor heterostructure field-effect transistors (MOS-HFETs) having Al₂O₃ gate-dielectric and backside metal-trench structure are investigated. The Al₂O₃ gate oxide was formed by using a cost-effective non-vacuum ultrasonic spray pyrolysis deposition (USPD) method. In order to enhance the heat dissipation efficiency, metal trenches were etched 3-µm deep and evaporated with a 150-nm thick Ni film on the backside of the Si substrate. The present In₀.₁₈Al₀.₈₂N/AlN/GaN MOS-HFET (Schottky-gate HFET) has demonstrated improved maximum drain-source current density (IDS, max) of 1.08 (0.86) A/mm at VDS = 8 V, gate-voltage swing (GVS) of 4 (2) V, on/off-current ratio (Ion/Ioff) of 8.9 × 10⁸ (7.4 × 10⁴), subthreshold swing (SS) of 140 (244) mV/dec, two-terminal off-state gate-drain breakdown voltage (BVGD) of -191.1 (-173.8) V, turn-on voltage (Von) of 4.2 (1.2) V, and three-terminal on-state drain-source breakdown voltage (BVDS) of 155.9 (98.5) V. Enhanced power performances, including saturated output power (Pout) of 27.9 (21.5) dBm, power gain (Gₐ) of 20.3 (15.5) dB, and power-added efficiency (PAE) of 44.3% (34.8%), are obtained. Superior breakdown and RF power performances are achieved. The present In₀.₁₈Al₀.₈₂N/AlN/GaN MOS-HFET design with backside metal-trench is advantageous for high-power circuit applications.

Keywords: backside metal-trench, InAlN/AlN/GaN, MOS-HFET, non-vacuum ultrasonic spray pyrolysis deposition

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348 Development of Excellent Water-Repellent Coatings for Metallic and Ceramic Surfaces

Authors: Aditya Kumar

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One of the most fascinating properties of various insects and plant surfaces in nature is their water-repellent (superhydrophobicity) capability. The nature offers new insights to learn and replicate the same in designing artificial superhydrophobic structures for a wide range of applications such as micro-fluidics, micro-electronics, textiles, self-cleaning surfaces, anti-corrosion, anti-fingerprint, oil/water separation, etc. In general, artificial superhydrophobic surfaces are synthesized by creating roughness and then treating the surface with low surface energy materials. In this work, various super-hydrophobic coatings on metallic surfaces (aluminum, steel, copper, steel mesh) were synthesized by chemical etching process using different etchants and fatty acid. Also, SiO2 nano/micro-particles embedded polyethylene, polystyrene, and poly(methyl methacrylate) superhydrophobic coatings were synthesized on glass substrates. Also, the effect of process parameters such as etching time, etchant concentration, and particle concentration on wettability was studied. To know the applications of the coatings, surface morphology, contact angle, self-cleaning, corrosion-resistance, and water-repellent characteristics were investigated at various conditions. Furthermore, durabilities of coatings were also studied by performing thermal, ultra-violet, and mechanical stability tests. The surface morphology confirms the creation of rough microstructures by chemical etching or by embedding particles, and the contact angle measurements reveal the superhydrophobic nature. Experimentally it is found that the coatings have excellent self-cleaning, anti-corrosion and water-repellent nature. These coatings also withstand mechanical disturbances such surface bending, adhesive peeling, and abrasion. Coatings are also found to be thermal and ultra-violet stable. Additionally, coatings are also reproducible. Hence aforesaid durable superhydrophobic surfaces have many potential industrial applications.

Keywords: superhydrophobic, water-repellent, anti-corrosion, self-cleaning

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347 Investigation of Correlation Between Radon Concentration and Metals in Produced Water from Oilfield Activities

Authors: Nacer Hamza

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Naturally radiation exposure that present due to the cosmic ray or the naturel occurring radioactives materials(NORMs) that originated in the earth's crust and are present everywhere in the environment(1) , a significant concentration of NORMs reported in the produced water which comes out during the oil extraction process, so that the management of this produced water is a challenge for oil and gas companies which include either minimization of produced water which considered as the best way in the term of environment based in the fact that ,the lower water produced the lower cost in treating this water , recycling and reuse by reinjected produced water that fulfills some requirements to enhance oil recovery or disposal in the case that the produced water cannot be minimize or reuse. In the purpose of produced water management, the investigation of NORMs activity concentration present in it considered as the main step for more understanding of the radionuclide’s distribution. Many studies reported the present of NORMs in produced water and investigated the correlation between 〖Ra〗^226and the different metals present in produced water(2) including Cations and anions〖Na〗^+,〖Cl〗^-, 〖Fe〗^(2+), 〖Ca〗^(2+) . and lead, nickel, zinc, cadmium, and copper commonly exist as heavy metal in oil and gas field produced water(3). However, there are no real interesting to investigate the correlation between 〖Rn〗^222and the different metals exist in produced water. methods using, in first to measure the radon concentration activity in produced water samples is a RAD7 .RAD7 is a radiometer instrument based on the solid state detectors(4) which is a type of semi-conductor detector for alpha particles emitting from Rn and their progenies, in second the concentration of different metals presents in produced water measure using an atomic absorption spectrometry AAS. Then to investigate the correlation between the 〖Rn〗^222concentration activity and the metals concentration in produced water a statistical method is Pearson correlation analysis which based in the correlation coefficient obtained between the 〖Rn〗^222 and metals. Such investigation is important to more understanding how the radionuclides act in produced water based on this correlation with metals , in first due to the fact that 〖Rn〗^222decays through the sequence 〖Po〗^218, 〖Pb〗^214, 〖Bi〗^214, 〖Po〗^214, and〖Pb〗^210, those daughters are metals thus they will precipitate with metals present in produced water, secondly the short half-life of 〖Rn〗^222 (3.82 days) lead to faster precipitation of its progenies with metals in produced water.

Keywords: norms, radon concentration, produced water, heavy metals

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346 Fracture Control of the Soda-Lime Glass in Laser Thermal Cleavage

Authors: Jehnming Lin

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The effects of the contact ball-lens on the soda lime glass in laser thermal cleavage with a cw Nd-YAG laser were investigated in this study. A contact ball-lens was adopted to generate a bending force on the crack formation of the soda-lime glass in the laser cutting process. The Nd-YAG laser beam (wavelength of 1064 nm) was focused through the ball-lens and transmitted to the soda-lime glass, which was coated with a carbon film on the surface with a bending force from a ball-lens to generate a tensile stress state on the surface cracking. The fracture was controlled by the contact ball-lens and a straight cutting was tested to demonstrate the feasibility. Experimental observations on the crack propagation from the leading edge, main section and trailing edge of the glass sheet were compared with various mechanical and thermal loadings. Further analyses on the stress under various laser powers and contact ball loadings were made to characterize the innovative technology. The results show that the distributions of the side crack at the leading and trailing edges are mainly dependent on the boundary condition, contact force, cutting speed and laser power. With the increase of the mechanical and thermal loadings, the region of the side cracks might be dramatically reduced with proper selection of the geometrical constraints. Therefore, the application of the contact ball-lens is a possible way to control the fracture in laser cleavage with improved cutting qualities.

Keywords: laser cleavage, stress analysis, crack visualization, laser

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345 Numerical Simulation of Transient 3D Temperature and Kerf Formation in Laser Fusion Cutting

Authors: Karim Kheloufi, El Hachemi Amara

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In the present study, a three-dimensional transient numerical model was developed to study the temperature field and cutting kerf shape during laser fusion cutting. The finite volume model has been constructed, based on the Navier–Stokes equations and energy conservation equation for the description of momentum and heat transport phenomena, and the Volume of Fluid (VOF) method for free surface tracking. The Fresnel absorption model is used to handle the absorption of the incident wave by the surface of the liquid metal and the enthalpy-porosity technique is employed to account for the latent heat during melting and solidification of the material. To model the physical phenomena occurring at the liquid film/gas interface, including momentum/heat transfer, a new approach is proposed which consists of treating friction force, pressure force applied by the gas jet and the heat absorbed by the cutting front surface as source terms incorporated into the governing equations. All these physics are coupled and solved simultaneously in Fluent CFD®. The main objective of using a transient phase change model in the current case is to simulate the dynamics and geometry of a growing laser-cutting generated kerf until it becomes fully developed. The model is used to investigate the effect of some process parameters on temperature fields and the formed kerf geometry.

Keywords: laser cutting, numerical simulation, heat transfer, fluid flow

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344 Evaluation of the Power Generation Effect Obtained by Inserting a Piezoelectric Sheet in the Backlash Clearance of a Circular Arc Helical Gear

Authors: Barenten Suciu, Yuya Nakamoto

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Power generation effect, obtained by inserting a piezo- electric sheet in the backlash clearance of a circular arc helical gear, is evaluated. Such type of screw gear is preferred since, in comparison with the involute tooth profile, the circular arc profile leads to reduced stress-concentration effects, and improved life of the piezoelectric film. Firstly, geometry of the circular arc helical gear, and properties of the piezoelectric sheet are presented. Then, description of the test-rig, consisted of a right-hand thread gear meshing with a left-hand thread gear, and the voltage measurement procedure are given. After creating the tridimensional (3D) model of the meshing gears in SolidWorks, they are 3D-printed in acrylonitrile butadiene styrene (ABS) resin. Variation of the generated voltage versus time, during a meshing cycle of the circular arc helical gear, is measured for various values of the center distance. Then, the change of the maximal, minimal, and peak-to-peak voltage versus the center distance is illustrated. Optimal center distance of the gear, to achieve voltage maximization, is found and its significance is discussed. Such results prove that the contact pressure of the meshing gears can be measured, and also, the electrical power can be generated by employing the proposed technique.

Keywords: circular arc helical gear, contact problem, optimal center distance, piezoelectric sheet, power generation

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343 Monte Carlo Simulation of X-Ray Spectra in Diagnostic Radiology and Mammography Using MCNP4C

Authors: Sahar Heidary, Ramin Ghasemi Shayan

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The overall goal Monte Carlo N-atom radioactivity transference PC program (MCNP4C) was done for the regeneration of x-ray groups in diagnostic radiology and mammography. The electrons were transported till they slow down and stopover in the target. Both bremsstrahlung and characteristic x-ray creation were measured in this study. In this issue, the x-ray spectra forecast by several computational models recycled in the diagnostic radiology and mammography energy kind have been calculated by appraisal with dignified spectra and their outcome on the scheming of absorbed dose and effective dose (ED) told to the adult ORNL hermaphroditic phantom quantified. This comprises practical models (TASMIP and MASMIP), semi-practical models (X-rayb&m, X-raytbc, XCOMP, IPEM, Tucker et al., and Blough et al.), and Monte Carlo modeling (EGS4, ITS3.0, and MCNP4C). Images got consuming synchrotron radiation (SR) and both screen-film and the CR system were related with images of the similar trials attained with digital mammography equipment. In sight of the worthy feature of the effects gained, the CR system was used in two mammographic inspections with SR. For separately mammography unit, the capability acquiesced bilateral mediolateral oblique (MLO) and craniocaudal(CC) mammograms attained in a woman with fatty breasts and a woman with dense breasts. Referees planned the common groups and definite absences that managed to a choice to miscarry the part that formed the scientific imaginings.

Keywords: mammography, monte carlo, effective dose, radiology

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342 An Investigation on the Pulse Electrodeposition of Ni-TiO2/TiO2 Multilayer Structures

Authors: S. Mohajeri

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Electrocodeposition of Ni-TiO2 nanocomposite single layers and Ni-TiO2/TiO2 multilayers from Watts bath containing TiO2 sol was carried out on copper substrate. Pulse plating and pulse reverse plating techniques were applied to facilitate higher incorporations of TiO2 nanoparticles in Ni-TiO2 nanocomposite single layers, and the results revealed that by prolongation of the current-off durations and the anodic cycles, deposits containing 11.58 wt.% and 13.16 wt.% TiO2 were produced, respectively. Multilayer coatings which consisted of Ni-TiO2 and TiO2-rich layers were deposited by pulse potential deposition through limiting the nickel deposition by diffusion control mechanism. The TiO2-rich layers thickness and accordingly, the content of TiO2 reinforcement reached 104 nm and 18.47 wt.%, respectively in the optimum condition. The phase structure and surface morphology of the nanocomposite coatings were characterized by X-ray diffraction (XRD) and scanning electron microscopy (SEM). The cross sectional morphology and line scans of the layers were studied by field emission scanning electron microscopy (FESEM). It was confirmed that the preferred orientations and the crystallite sizes of nickel matrix were influenced by the deposition technique parameters, and higher contents of codeposited TiO2 nanoparticles refined the microstructure. The corrosion behavior of the coatings in 1M NaCl and 0.5M H2SO4 electrolytes were compared by means of potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. Increase of corrosion resistance and the passivation tendency were favored by TiO2 incorporation, while the degree of passivation declined as embedded particles disturbed the continuity of passive layer. The role of TiO2 incorporation on the improvement of mechanical properties including hardness, elasticity, scratch resistance and friction coefficient was investigated by the means of atomic force microscopy (AFM). Hydrophilicity and wettability of the composite coatings were investigated under UV illumination, and the water contact angle of the multilayer was reduced to 7.23° after 1 hour of UV irradiation.

Keywords: electrodeposition, hydrophilicity, multilayer, pulse-plating

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341 High Sensitive Graphene-Based Strain Sensors for SHM of Composite Laminates

Authors: A. Rinaldi, A. Proietti, C. Aquarelli, F. Marra, A. Tamburrano, M. Ciminello, M. S. Sarto

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A new type of high sensitive piezoresistive sensors based on graphene was developed within the SARISTU project for application on Structural Health Monitoring (SHM). The new sensor consists of a graphene-based film, obtained through the spray deposition of a colloidal suspension of Multi-Layer Graphene (MLGs) nano platelets over a substrate. MLGs are produced by liquid exfoliation of thermally expanded Graphite Intercalation Compound. An array of 8 sensors is produced by spray deposition over an aeronautical CFRC plate of dimensions 550 mm (length) × 550 mm (width) × 3 mm (thickness). Electromechanical tests were performed in order to assess the sensitivity of the new piezoresistive sensors, which are characterized by an isotropic response. In the quasi-static characterizations, the CFRC plate was clamped on one side and loaded on the opposite one. The local strain map of the plate was then obtained from displacement measurements and numerical analysis. The dynamic tests were performed lying the plate over an anti-vibration table and actuating a piezoelectric element located in the middle of the sensing array. The obtained experimental results demonstrated that the sensors possess a good repeatability and a high constant gauge factor (~200) in the applied strain range 0.001%-0.02%. Moreover, they can follow dynamics up to 400 kHz and for this reason they are good candidates for Lamb-wave analysis.

Keywords: graphene, strain sensor, spray deposition, lamb-wave analysis

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340 Similitude for Thermal Scale-up of a Multiphase Thermolysis Reactor in the Cu-Cl Cycle of a Hydrogen Production

Authors: Mohammed W. Abdulrahman

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The thermochemical copper-chlorine (Cu-Cl) cycle is considered as a sustainable and efficient technology for a hydrogen production, when linked with clean-energy systems such as nuclear reactors or solar thermal plants. In the Cu-Cl cycle, water is decomposed thermally into hydrogen and oxygen through a series of intermediate reactions. This paper investigates the thermal scale up analysis of the three phase oxygen production reactor in the Cu-Cl cycle, where the reaction is endothermic and the temperature is about 530 oC. The paper focuses on examining the size and number of oxygen reactors required to provide enough heat input for different rates of hydrogen production. The type of the multiphase reactor used in this paper is the continuous stirred tank reactor (CSTR) that is heated by a half pipe jacket. The thermal resistance of each section in the jacketed reactor system is studied to examine its effect on the heat balance of the reactor. It is found that the dominant contribution to the system thermal resistance is from the reactor wall. In the analysis, the Cu-Cl cycle is assumed to be driven by a nuclear reactor where two types of nuclear reactors are examined as the heat source to the oxygen reactor. These types are the CANDU Super Critical Water Reactor (CANDU-SCWR) and High Temperature Gas Reactor (HTGR). It is concluded that a better heat transfer rate has to be provided for CANDU-SCWR by 3-4 times than HTGR. The effect of the reactor aspect ratio is also examined in this paper and is found that increasing the aspect ratio decreases the number of reactors and the rate of decrease in the number of reactors decreases by increasing the aspect ratio. Finally, a comparison between the results of heat balance and existing results of mass balance is performed and is found that the size of the oxygen reactor is dominated by the heat balance rather than the material balance.

Keywords: sustainable energy, clean energy, Cu-Cl cycle, heat transfer, hydrogen, oxygen

Procedia PDF Downloads 282
339 Structural, Electrochemical and Electrocatalysis Studies of a New 2D Metal-Organic Coordination Polymer of Ni (II) Constructed by Naphthalene-1,4-Dicarboxylic Acid; Oxidation and Determination of Fructose

Authors: Zohreh Derikvand

Abstract:

One new 2D metal-organic coordination polymer of Ni(II) namely [Ni2(ndc)2(DMSO)4(H2O)]n, where ndc = naphthalene-1,4-dicarboxylic acid and DMSO= dimethyl sulfoxide has been synthesized and characterized by elemental analysis, spectral (IR, UV-Vis), thermal (TG/DTG) analysis and single crystal X-ray diffraction. Compound 1 possesses a 2D layer structure constructed from dinuclear nickel(II) building blocks in which two crystallographically independent Ni2+ ions are bridged by ndc2– ligands and water molecule. The ndc2– ligands adopt μ3 bridging modes, linking the metal centers into a two-dimensional coordination framework. The two independent NiII cations are surrounded by dimethyl sulfoxide and naphthalene-1,4-dicarboxylate molecules in distorted octahedron geometry. In the crystal structures of 1 there are non-classical hydrogen bonding arrangements and C-H–π stacking interactions. Electrochemical behavior of [Ni2(ndc)2(DMSO)4(H2O)]n, (Ni-NDA) on the surface of carbon nanotube (CNTs) glassy carbon electrode (GCE) was described. The surface structure and composition of the sensor were characterized by scanning electron microscopy (SEM). Oxidation of fructose on the surface of modified electrode was investigated with cyclic voltammetry and electrochemical impedance spectroscopy (EIS) and the results showed that the Ni-NDA/CNTs film displays excellent electrochemical catalytic activities towards fructose oxidation.

Keywords: naphthalene-1, 4-dicarboxylic acid, crystal structure, coordination polymer, electrocatalysis, impedance spectroscopy

Procedia PDF Downloads 316
338 Preparation and Characterization of CuFe2O4/TiO2 Photocatalyst for the Conversion of CO2 into Methanol under Visible Light

Authors: Md. Maksudur Rahman Khan, M. Rahim Uddin, Hamidah Abdullah, Kaykobad Md. Rezaul Karim, Abu Yousuf, Chin Kui Cheng, Huei Ruey Ong

Abstract:

A systematic study was conducted to explore the photocatalytic reduction of carbon dioxide (CO2) into methanol on TiO2 loaded copper ferrite (CuFe2O4) photocatalyst under visible light irradiation. The phases and crystallite size of the photocatalysts were characterized by X-ray diffraction (XRD) and it indicates CuFe2O4 as tetragonal phase incorporation with anatase TiO2 in CuFe2O4/TiO2 hetero-structure. The XRD results confirmed the formation of spinel type tetragonal CuFe2O4 phases along with predominantly anatase phase of TiO2 in the CuFe2O4/TiO2 hetero-structure. UV-Vis absorption spectrum suggested the formation of the hetero-junction with relatively lower band gap than that of TiO2. Photoluminescence (PL) technique was used to study the electron–hole (e/h+) recombination process. PL spectra analysis confirmed the slow-down of the recombination of electron–hole (e/h+) pairs in the CuFe2O4/TiO2 hetero-structure. The photocatalytic performance of CuFe2O4/TiO2 was evaluated based on the methanol yield with varying amount of TiO2 over CuFe2O4 (0.5:1, 1:1, and 2:1) and changing light intensity. The mechanism of the photocatalysis was proposed based on the fact that the predominant species of CO2 in aqueous phase were dissolved CO2 and HCO3- at pH ~5.9. It was evident that the CuFe2O4 could harvest the electrons under visible light irradiation, which could further be injected to the conduction band of TiO2 to increase the life time of the electron and facilitating the reactions of CO2 to methanol. The developed catalyst showed good recycle ability up to four cycles where the loss of activity was ~25%. Methanol was observed as the main product over CuFe2O4, but loading with TiO2 remarkably increased the methanol yield. Methanol yield over CuFe2O4/TiO2 was found to be about three times higher (651 μmol/gcat L) than that of CuFe2O4 photocatalyst. This occurs because the energy of the band excited electrons lies above the redox potentials of the reaction products CO2/CH3OH.

Keywords: photocatalysis, CuFe2O4/TiO2, band-gap energy, methanol

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337 Cd1−xMnxSe Thin Films Preparation by Cbd: Aspect on Optical and Electrical Properties

Authors: Jaiprakash Dargad

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CdMnSe dilute semiconductor or semimagnetic semiconductors have become the focus of intense research due to their interesting combination of magnetic and semiconducting properties, and are employed in a variety of devices including solar cells, gas sensors etc. A series of thin films of this material, Cd1−xMnxSe (0 ≤ x ≤ 0.5), were therefore synthesized onto precleaned amorphous glass substrates using a solution growth technique. The sources of cadmium (Cd2+) and manganese (Mn2+) were aqueous solutions of cadmium sulphate and manganese sulphate, and selenium (Se2−) was extracted from a reflux of sodium selenosulphite. The different deposition parameters such as temperature, time of deposition, speed of mechanical churning, pH of the reaction mixture etc were optimized to yield good quality deposits. The as-grown samples were thin, relatively uniform, smooth and tightly adherent to the substrate support. The colour of the deposits changed from deep red-orange to yellowish-orange as the composition parameter, x, was varied from 0 to 0.5. The terminal layer thickness decreased with increasing value of, x. The optical energy gap decreased from 1.84 eV to 1.34 eV for the change of x from 0 to 0.5. The coefficient of optical absorption is of the order of 10-4 - 10-5 cm−1 and the type of transition (m = 0.5) is of the band-to-band direct type. The dc electrical conductivities were measured at room temperature and in the temperature range 300 K - 500 K. It was observed that the room temperature electrical conductivity increased with the composition parameter x up to 0.1, gradually decreasing thereafter. The thermo power measurements showed n-type conduction in these films.

Keywords: dilute semiconductor, reflux, CBD, thin film

Procedia PDF Downloads 218
336 Physicochemical Characterization of MFI–Ceramic Hollow Fibres Membranes for CO2 Separation with Alkali Metal Cation

Authors: A. Alshebani, Y. Swesi, S. Mrayed, F. Altaher

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This paper present some preliminary work on the preparation and physicochemical caracterization of nanocomposite MFI-alumina structures based on alumina hollow fibres. The fibers are manufactured by a wet spinning process. α-alumina particles were dispersed in a solution of polysulfone in NMP. The resulting slurry is pressed through the annular gap of a spinneret into a precipitation bath. The resulting green fibres are sintered. The mechanical strength of the alumina hollow fibres is determined by a three-point-bending test while the pore size is characterized by bubble-point testing. The bending strength is in the range of 110 MPa while the average pore size is 450 nm for an internal diameter of 1 mm and external diameter of 1.7 mm. To characterize the MFI membranes various techniques were used for physicochemical characterization of MFI–ceramic hollow fibres membranes: The nitrogen adsorption, X-ray diffractometry, scanning electron microscopy combined with X emission microanalysis. Scanning Electron Microscopy (SEM) and Energy Dispersive Microanalysis by the X-ray were used to observe the morphology of the hollow fibre membranes (thickness, infiltration into the carrier, defects, homogeneity). No surface film, has been obtained, as observed by SEM and EDX analysis and confirmed by high temperature variation of N2 and CO2 gas permeances before cation exchange. Local analysis and characterise (SEM and EDX) and overall (by ICP elemental analysis) were conducted on two samples exchanged to determine the quantity and distribution of the cation of cesium on the cross section fibre of the zeolite between the cavities.

Keywords: physicochemical characterization of MFI, ceramic hollow fibre, CO2, ion-exchange

Procedia PDF Downloads 332
335 Application of Molecular Materials in the Manufacture of Flexible and Organic Devices for Photovoltaic Applications

Authors: Mariana Gomez Gomez, Maria Elena Sanchez Vergara

Abstract:

Many sustainable approaches to generate electric energy have emerged in the last few decades; one of them is through solar cells. Yet, this also has the disadvantage of highly polluting inorganic semiconductor manufacturing processes. Therefore, the use of molecular semiconductors must be considered. In this work, allene compounds C24H26O4 and C24H26O5 were used as dopants to manufacture semiconductors films based on PbPc by high-vacuum evaporation technique. IR spectroscopy was carried out to determine the phase and any significant chemical changes which may occur during the thermal evaporation. According to UV-visible spectroscopy and Tauc’s model, the deposition process generated thin films with an activation energy range of 1.47 to 1.55 eV for direct transitions and 1.29 to 1.33 eV for indirect transitions. These values place the manufactured films within the range of low bandgap semiconductors. The flexible devices were manufactured: polyethylene terephthalate (PET), Indium tin oxide (ITO)/organic semiconductor/ Cubic Close Packed (CCP). The characterization of the devices was carried out by evaluating electrical conductivity using the four-probe collinear method. I-V curves were obtained under different lighting conditions at room temperature. OS1 (PbPc/C24H26O4) showed an Ohmic behavior, while OS2 (PbPc/C24H26O5) reached higher current values ​​at lower voltages. The results obtained show that the semiconductors devices doped with allene compounds can be used in the manufacture of optoelectronic devices.

Keywords: electrical properties, optical gap, phthalocyanine, thin film.

Procedia PDF Downloads 225
334 Heavy Metals and Carcinogenic Risk Assessment in Free-Ranged Livestock of Lead-Contaminated Goldmine Communities of Zamfara State, Northern Nigeria

Authors: Sulaiman Rabiu, Muazu Gusau Abubakar, Jafar Usman Zakari

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The consumption of meat is of great importance as it provides a good source of proteins and significant amount of essential trace element to the body. However, contamination of meat and meat products with heavy metals is becoming a serious threat to food safety and public health. Therefore, the present study is aimed to evaluate the concentration of some heavy metals in muscles and entrails of free-ranged cattle, sheep and goats. A total of sixty (60) fresh samples of muscles, liver, kidney, small intestines and stomach of free ranged cattle, sheep and goats were collected from abattoirs of different goldmine communities of Anka, Bukkuyum, Maru andTalata-Mafara Local Government Areas of Zamfara State, Nigeria. The samples were digested using 10 mL of a mixed 70% high grade concentration of HNO₃ and 65% HCl (4:1 v/v); the mixture was heated until dense fumes disappeared forming a clear transparent solution and diluted to 50 mL with deionized water. Actual concentrations of Cd, Cr, Cu, Co, As, Ni, Mn, Pb and Zn were determined using Microwave Plasma Atomic Emission Spectrophotometer (MP-AES). From the results obtained, goat liver had the highest mean concentration of lead, arsenic, cobalt and manganese (12.43± 0.31, 14.25±0.32, 3.47± 0.86 and 12.68± 0.92 mg/kg respectively) while goat kidney had the highest concentration of copper and zinc (10.08±0.61 and 24.16±1.30 mg/kg respectively). The highest concentrations of cadmium and nickel were recorded in sheep kidney (7.75± 0.65 and 2.08±0.10 mg/kg respectively). Cattle muscles had the highest chromium concentration than all the organs analysed. The target hazard quotients (THQs) for all the metals were below 1.0, but TR which is a risk indices for carcinogenicity indicates an alarming result that requires stringent control to protect public health.Therefore, intensive public health awareness on the risk associated with contamination of heavy metals in meat should be advocated.

Keywords: contamination, goldmine, heavy metals, meat

Procedia PDF Downloads 69
333 Analysis and Experimental Research on the Influence of Lubricating Oil on the Transmission Efficiency of New Energy Vehicle Gearbox

Authors: Chen Yong, Bi Wangyang, Zang Libin, Li Jinkai, Cheng Xiaowei, Liu Jinmin, Yu Miao

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New energy vehicle power transmission systems continue to develop in the direction of high torque, high speed, and high efficiency. The cooling and lubrication of the motor and the transmission system are integrated, and new requirements are placed on the lubricants for the transmission system. The effects of traditional lubricants and special lubricants for new energy vehicles on transmission efficiency were studied through experiments and simulation methods. A mathematical model of the transmission efficiency of the lubricating oil in the gearbox was established. The power loss of each part was analyzed according to the working conditions. The relationship between the speed and the characteristics of different lubricating oil products on the power loss of the stirring oil was discussed. The minimum oil film thickness was required for the life of the gearbox. The accuracy of the calculation results was verified by the transmission efficiency test conducted on the two-motor integrated test bench. The results show that the efficiency increases first and then decreases with the increase of the speed and decreases with the increase of the kinematic viscosity of the lubricant. The increase of the kinematic viscosity amplifies the transmission power loss caused by the high speed. New energy vehicle special lubricants have less attenuation of transmission efficiency in the range above mid-speed. The research results provide a theoretical basis and guidance for the evaluation and selection of transmission efficiency of gearbox lubricants for new energy vehicles.

Keywords: new energy vehicles, lubricants, transmission efficiency, kinematic viscosity, test and simulation

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332 Reverse Osmosis Application on Sewage Tertiary Treatment

Authors: Elisa K. Schoenell, Cristiano De Oliveira, Luiz R. H. Dos Santos, Alexandre Giacobbo, Andréa M. Bernardes, Marco A. S. Rodrigues

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Water is an indispensable natural resource, which must be preserved to human activities as well the ecosystems. However, the sewage discharge has been contaminating water resources. Conventional treatment, such as physicochemical treatment followed by biological processes, has not been efficient to the complete degradation of persistent organic compounds, such as medicines and hormones. Therefore, the use of advanced technologies to sewage treatment has become urgent and necessary. The aim of this study was to apply Reverse Osmosis (RO) on sewage tertiary treatment from a Waste Water Treatment Plant (WWTP) in south Brazil. It was collected 200 L of sewage pre-treated by wetland with aquatic macrophytes. The sewage was treated in a RO pilot plant, using a polyamide membrane BW30-4040 model (DOW FILMTEC), with 7.2 m² membrane area. In order to avoid damage to the equipment, this system contains a pleated polyester filter with 5 µm pore size. It was applied 8 bar until achieve 5 times of concentration, obtaining 80% of recovery of permeate, with 10 L.min-1 of concentrate flow rate. Samples of sewage pre-treated on WWTP, permeate and concentrate generated on RO was analyzed for physicochemical parameters and by gas chromatography (GC) to qualitative analysis of organic compounds. The results proved that the sewage treated on WWTP does not comply with the limit of phosphorus and nitrogen of Brazilian legislation. Besides this, it was found many organic compounds in this sewage, such as benzene, which is carcinogenic. Analyzing permeate results, it was verified that the RO as sewage tertiary treatment was efficient to remove of physicochemical parameters, achieving 100% of iron, copper, zinc and phosphorus removal, 98% of color removal, 91% of BOD and 62% of ammoniacal nitrogen. RO was capable of removing organic compounds, however, it was verified the presence of some organic compounds on de RO permeate, showing that RO did not have the capacity of removal all organic compounds of sewage. It has to be considered that permeate showed lower intensity of peaks in chromatogram in comparison to the sewage of WWTP. It is important to note that the concentrate generate on RO needs a treatment before its disposal in environment.

Keywords: organic compounds, reverse osmosis, sewage treatment, tertiary treatment

Procedia PDF Downloads 183
331 Artificial Intelligence in Art and Other Sectors: Selected Aspects of Mutual Impact

Authors: Justyna Minkiewicz

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Artificial Intelligence (AI) applied in the arts may influence the development of AI knowledge in other sectors and then also impact mutual collaboration with the artistic environment. Hence this collaboration may also impact the development of art projects. The paper will reflect the qualitative research outcomes based on in-depth (IDI) interviews within the marketing sector in Poland and desk research. Art is a reflection of the spirit of our times. Moreover, now we are experiencing a significant acceleration in the development of technologies and their use in various sectors. The leading technologies that contribute to the development of the economy, including the creative sector, embrace technologies such as artificial intelligence, blockchain, extended reality, voice processing, and virtual beings. Artificial intelligence is one of the leading technologies developed for several decades, which is currently reaching a high level of interest and use in various sectors. However, the conducted research has shown that there is still low awareness of artificial intelligence and its wide application in various sectors. The study will show how artists use artificial intelligence in their art projects and how it can be translated into practice within the business. At the same time, the paper will raise awareness of the need for businesses to be inspired by the artistic environment. The research proved that there is still a need to popularize knowledge about this technology which is crucial for many sectors. Art projects are tools to develop knowledge and awareness of society and also various sectors. At the same time, artists may benefit from such collaboration. The paper will include selected aspects of mutual relations, areas of possible inspiration, and possible transfers of technological solutions. Those are AI applications in creative industries such as advertising and film, image recognition in art, and projects from different sectors.

Keywords: artificial intelligence, business, art, creative industry, technology

Procedia PDF Downloads 80
330 De Novo Design of Functional Metalloproteins for Biocatalytic Reactions

Authors: Ketaki D. Belsare, Nicholas F. Polizzi, Lior Shtayer, William F. DeGrado

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Nature utilizes metalloproteins to perform chemical transformations with activities and selectivities that have long been the inspiration for design principles in synthetic and biological systems. The chemical reactivities of metalloproteins are directly linked to local environment effects produced by the protein matrix around the metal cofactor. A complete understanding of how the protein matrix provides these interactions would allow for the design of functional metalloproteins. The de novo computational design of proteins have been successfully used in design of active sites that bind metals like di-iron, zinc, copper containing cofactors; however, precisely designing active sites that can bind small molecule ligands (e.g., substrates) along with metal cofactors is still a challenge in the field. The de novo computational design of a functional metalloprotein that contains a purposefully designed substrate binding site would allow for precise control of chemical function and reactivity. Our research strategy seeks to elucidate the design features necessary to bind the cofactor protoporphyrin IX (hemin) in close proximity to a substrate binding pocket in a four helix bundle. First- and second-shell interactions are computationally designed to control orientation, electronic structure, and reaction pathway of the cofactor and substrate. The design began with a parameterized helical backbone that positioned a single histidine residue (as an axial ligand) to receive a second-shell H-bond from a Threonine on the neighboring helix. The metallo-cofactor, hemin was then manually placed in the binding site. A structural feature, pi-bulge was introduced to give substrate access to the protoporphyrin IX. These de novo metalloproteins are currently being tested for their activity towards hydroxylation and epoxidation. The de novo designed protein shows hydroxylation of aniline to 4-aminophenol. This study will help provide structural information of utmost importance in understanding de novo computational design variables impacting the functional activities of a protein.

Keywords: metalloproteins, protein design, de novo protein, biocatalysis

Procedia PDF Downloads 140