Search results for: spherical particles.

Authors: M. Ziółkowska, J. T. Duda, J. Milewska-Duda

Abstract:

This paper describes an approach to the adsorption phenomena modeling aimed at specifying the adsorption mechanisms on localized or nonlocalized adsorbent sites, when applied to the nanocarbons. The concept comes from the fundamental thermodynamic description of adsorption equilibrium and is based on numerical calculations of the hydrogen adsorbed particles volume on the surface of selected nanocarbons: single-walled nanotube and nanocone. This approach enables to obtain information on adsorption mechanism and then as a consequence to take appropriate mathematical adsorption model, thus allowing for a more reliable identification of the material porous structure. Theoretical basis of the approach is discussed and newly derived results of the numerical calculations are presented for the selected nanocarbons.

Keywords: Adsorption, mathematical modeling, nanocarbons, numerical analysis.

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Authors: A. Аndreev, Yu. Rozhdestvenskii, К. Platonov, R. Salomaa

Abstract:

This paper considers various channels of gammaquantum generation via an ultra-short high-power laser pulse interaction with different targets.We analyse the possibilities to create a pulsed gamma-radiation source using laser triggering of some nuclear reactions and isomer targets. It is shown that sub-MeV monochromatic short pulse of gamma-radiation can be obtained with pulse energy of sub-mJ level from isomer target irradiated by intense laser pulse. For nuclear reaction channel in light- atom materials, it is shown that sub-PW laser pulse gives rise to formation about million gamma-photons of multi-MeV energy.

Keywords: High power laser, short pulse, fast particles, isomertarget.

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Authors: D. Lingaraju, K. Ramji, M. Pramiladevi, U. Rajyalakshmi

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Exploding concentrated underwater charges to damage underwater structures such as ship hulls is a part of naval warfare strategies. Adding small amounts of foreign particles (like clay or silica) of nanosize significantly improves the engineering properties of the polymers. In the present work the clay in terms 1, 2 and 3 percent by weight was surface treated with a suitable silane agent. The hybrid nanocomposite was prepared by the hand lay-up technique. Mathematical regression models have been employed for theoretical prediction. This will result in considerable savings in terms of project time, effort and cost.

Keywords: ANOVA, clay, halloysite, nanocomposites, underwater shock, regression, silica.

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Authors: Mehdi Ketabchi, Shallah Alijanlo

Abstract:

The flue gas from fossil fuels combustion contains harmful pollutants dangerous for human health and environment. One of the air pollution control methods to restrict the emission of these pollutants is based on using the nanoparticle in adsorption process. In the present research, gamma nano-alumina particle is added to polyacrylonitrile (PAN) polymer through simple loading method, and the adsorption capacity of the wet spun fiber is investigated. The results of exposure the fiber to the acid gases including SO₂, CO, NO₂, NO, and CO₂ show the noticeable increase of gas adsorption capacity on fiber contains nanoparticle. The research has been conducted in Acrylic II Plant of Polyacryl Iran Corporation.

Keywords: Acrylic fiber, adsorbent, wet spun, polyacryl company, gamma nano-alumina.

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Authors: Pitcha Wongskeo, Pramoch Rangsunvigit, Sumaeth Chavadej

Abstract:

The possibility of using cassava residue containing 49.66% starch, 21.47% cellulose, 12.97% hemicellulose, and 21.86% lignin as a raw material to produce glucose using enzymatic hydrolysis was investigated. In the experiment, each reactor contained the cassava residue, bacteria cells, and production medium. The effects of particles size (40 mesh and 60 mesh) and strains of bacteria (A002 and M015) isolated from Thai higher termites, Microcerotermes sp., on the glucose concentration at 37°C were focused. High performance liquid chromatography (HPLC) with a refractive index detector was used to determine the quantity of glucose. The maximum glucose concentration obtained at 37°C using strain A002 and 60 mesh of the cassava residue was 1.51 g/L at 10 h.

Keywords: Hydrolysis, termites, glucose, cassava

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Authors: H. Aissa, L. Mouzai, M. Bouhadef

Abstract:

The effects of down slope steepness on soil splash distribution under a water drop impact have been investigated in this study. The equipment used are the burette to simulate a water drop, a splash cup filled with sandy soil which forms the source area and a splash board to collect the ejected particles. The results found in this study have shown that the apparent mass increased with increasing downslope angle following a linear regression equation with high coefficient of determination. In the same way, the radial soil splash distribution over the distance has been analyzed statistically, and an exponential function was the best fit of the relationship for the different slope angles. The curves and the regressions equations validate the well known FSDF and extend the theory of Van Dijk.

Keywords: Splash distribution, water drop, slope steepness, soil detachment.

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Authors: I. Zohourkari, M. Zohoor

Abstract:

In this paper, an erosion-based model for abrasive waterjet (AWJ) turning process is presented. By using modified Hashish erosion model, the volume of material removed by impacting of abrasive particles to surface of the rotating cylindrical specimen is estimated and radius reduction at each rotation is calculated. Different to previous works, the proposed model considers the continuous change in local impact angle due to change in workpiece diameter, axial traverse rate of the jet, the abrasive particle roundness and density. The accuracy of the proposed model is examined by experimental tests under various traverse rates. The final diameters estimated by the proposed model are in good accordance with experiments.

Keywords: Abrasive, Erosion, impact, Particle, Waterjet, Turning.

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Authors: S.H. Khoon, G.I. Issabayeva, L.W. Lee

Abstract:

Air quality in Setapak district of Kuala Lumpur was studied by analysing the rainwater chemical composition using ion chromatography method. Twelve sampling sites were selected and 120 rainwater samples were collected in the period of 10 weeks. The results of this study were compared to the earlier published data and the evaluation showed that the NO3 - ion concentration increased from 0.41 to 3.32 ppm, while SO4 2- ion concentration increased from 0.39 to 3.26 ppm over the past two decades that is mostly due to rapid urban development of the city. However, it was found that the chemical composition for both residential and industrial areas does not have significant difference. Most of the rainwater samples showed alkaline pH (pH > 5.6). The possible factors for such alkaline pH in rainwater samples are assumed to be the marine sources, biomass burning and alkaline character of soil particles.

Keywords: acid deposition; atmospheric pollution; deposition fluxes; trajectories

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Authors: A. A. Azemati, H. Hosseini, B. Shirkavand Hadavand

Abstract:

By using an adequate thermal barrier coating in buildings the energy saving will be happened. In this study, a range of wall paints with different absorption coefficient in different climates has been investigated. In order to study these effects, heating and cooling loads of a common building with different ordinary paints and paint with mineral coating have been calculated. The effect of building paint in different climatic condition was studied and comparison was done between ordinary paints and paint with mineral insulators in temperate climate to obtain optimized energy consumption. The results have been shown that coatings with inorganic micro particles as insulation reduce the energy consumption of buildings around 14%.

Keywords: Insulator, coating, climate, energy consumption.

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Authors: Seok Hong Min, Tae Kwon Ha

Abstract:

Phase equilibria of AZ91D Mg alloys for nonflammable use, containing Ca and Y, were carried out by using FactSage® and FTLite database, which revealed that solid solution treatment could be performed at temperatures from 400 to 450oC. Solid solution treatment of AZ91D Mg alloy without Ca and Y was successfully conducted at 420oC and supersaturated microstructure with all beta phase resolved into matrix was obtained. In the case of AZ91D Mg alloy with some Ca and Y; however, a little amount of intermetallic particles were observed after solid solution treatment. After solid solution treatment, each alloy was annealed at temperatures of 180 and 200oC for time intervals from 1 min to 48 hrs and hardness of each condition was measured by micro-Vickers method. Peak aging conditions were deduced as at the temperature of 200oC for 10 hrs.

Keywords: Mg alloy, AZ91D, nonflammable alloy, phase equilibrium, peak aging.

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Authors: May Thant Zin, Josephine Borja, Hirofumi Hinode, Winarto Kurniawan

Abstract:

Nanotechnology has multiple and enormous advantages for all application. Therefore, this research is carried out to synthesize and characterize bimetallic iron with copper nanoparticles. After synthesizing nano zero valent iron by reduction of ferric chloride by sodium borohydride under nitrogen purging environment, bimetallic iron with copper nanoparticles are synthesized by varying different loads of copper chloride. Due to different standard potential (E⁰) values of copper and iron, copper is coupled with iron at (Cu to Fe ratio of 1:5, 1:6.7, 1:10, 1:20). It is found that the resulted bimetallic Fe/Cu nanoparticles are composing phases of iron and copper. According to the diffraction patterns indicating the state of chemical combination of the bimetallic nanoparticles, the particles are well-combined and crystalline sizes are less than 1000A^o (or 100nm). Specifically, particle sizes of synthesized bimetallic Fe/Cu nanoparticles are ranging from 44.583 nm to 85.149 nm.

Keywords: Bimetallic Fe/Cu nanoparticles, Loading ratio, Synthesis.

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Authors: Roman Knizek, Denisa Karhankova, Ludmila Fridrichova

Abstract:

For their exceptional properties nanofibers, respectively, nanofiber layers are achieving an increasingly wider range of uses. Nowadays nanofibers are used mainly in the field of air filtration where they are removing submicron particles, bacteria, and viruses. Their efficiency is not changed in time, and the power consumption is much lower than that of electrically charged filters. Nanofibers are primarily used for converting and storage of energy in both air and liquid filtration, in food and packaging, protecting the environment, but also in health care which is made possible by their newly discovered properties. However, a major problem of the nanofiber layer is practically zero abrasion resistance; it is, therefore, necessary to laminate the nanofiber layer with another suitable material. Unfortunately, lamination of nanofiber layers is a major problem since the nanofiber layer contains small pores through which it is very difficult for adhesion to pass through. Therefore, there is still only a small percentage of products with these unique fibers 5.

Keywords: Nanofiber layer, nanomembrane, lamination, electrospinning.

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Authors: Shakila Motamedi, Seyed Azizollah Ghotb, Fatemeh Torfi, Najaf Hedayat

Abstract:

Since injection engines have a considerable portion, in consumption of energy and environmental pollution, using an alternative source of energy with lower pollutant effects in this regard is necessary. Biodiesel fuel is a suitable alternative for gasoline in diesel engines. In this research the property of biodiesel, the function and the pollution effects of diesel engine, when using 100% biodiesel, using 100% gasoline and mixing ratio of both fuels for comparing them, have been investigated. The researches have shown, using biodiesel fuel in prevalent diesel engine, will reduce the pollutants such as Co, half burned carbohydrate and suspended particles and a little increase in oxidation will achieve while power consumption, particularly fuel and thermal efficiency of diesel fuel has the same.

Keywords: Biodiesel, Diesel Engine, Environment, Gasoline

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Authors: M. Ghobeiti-Hasab, Z. Shariati

Abstract:

In this paper, strontium ferrite (SrO.6Fe2O3) was synthesized by the sol-gel auto-combustion process. The thermal behavior of powder obtained from self-propagating combustion of initial gel was evaluated by simultaneous differential thermal analysis (DTA) and thermo gravimetric (TG), from room temperature to 1200°C. The as-burnt powder was calcined at various temperatures from 700-900°C to achieve the single-phase Sr-ferrite. Phase composition, morphology and magnetic properties were investigated using X-ray diffraction (XRD), transmission electron microscopy (TEM) and vibrating sample magnetometry (VSM) techniques. Results showed that the single-phase and nano-sized hexagonal strontium ferrite particles were formed at calcination temperature of 800°C with crystallite size of 27 nm and coercivity of 6238 Oe.

Keywords: Hard magnet, Sr-ferrite, Sol-gel auto-combustion, Nano-powder.

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Authors: Sh. Hamada

Abstract:

The current work aims to study the rainbow like-structure observed in the elastic scattering of alpha particles on both ¹²C and ¹⁶O nuclei. We reanalyzed the experimental elastic scattering angular distributions data for α+¹²C and α+¹⁶O nuclear systems at different energies using both optical model and double folding potential of different interaction models such as: CDM3Y1, DDM3Y1, CDM3Y6 and BDM3Y1. Potential created by BDM3Y1 interaction model has the shallowest depth which reflects the necessity to use higher renormalization factor (N_r). Both optical model and double folding potential of different interaction models fairly reproduce the experimental data.

Keywords: Nuclear rainbow, elastic scattering, optical model, double folding, density distribution.

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Authors: Wen-Ken Li, Pei-Yuan Tzeng, Chyi-Yeou Soong, Chung-Ho Liu

Abstract:

The present study is concerned with the absorption center of photophoresis within a micro-sized and spheroidal particle in a gaseous medium. A particle subjected to an intense light beam can absorb electromagnetic energy within the particle unevenly, which results in photophoretic force to drive the particle in motion. By evaluating the energy distribution systematically at various conditions, the study focuses on the effects of governing parameters, such as particle aspect ratio, size parameter, refractivity, and absorptivity, on the heat source function within the particle and their potential influences to the photophoresis.

Keywords: photophoresis, spheroidal particle, aspect ratio, refractivity, absorptivity, heat source function

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Authors: Shigenori Togashi, Erika Katayama, Mitsuhiro Matsuzawa

Abstract:

We have developed a microfluidic device system for the continuous producting of nanoparticles, and we have clarified the relationship between the mixing performance of reactors and the particle size. First, we evaluated the mixing performance of reactors by carring out the Villermaux–Dushman reaction and determined the experimental conditions for producing AgCl nanoparticles. Next, we produced AgCl nanoparticles and evaluated the mixing performance and the particle size. We found that as the mixing performance improves the size of produced particles decreases and the particle size distribution becomes sharper. We produced AgCl nanoparticles with a size of 86 nm using the microfluidic device that had the best mixing performance among the three reactors we tested in this study; the coefficient of variation (Cv) of the size distribution of the produced nanoparticles was 26.1%.

Keywords: Microfluidic, Mixing, Nanoparticle, Silver Chloride.

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Authors: E. T. L. Cöuras Ford, V. A. C. Vale, J. U. L. Mendes

Abstract:

The simulation in wind tunnel is used thoroughly to model real situations of drainages of air. Besides the automotive industry, a great number of applications can be numbered: dispersion of pollutant, studies of pedestrians’ comfort, and dispersion of particles. This work had the objective of visualizing the characteristics aerodynamics of two automobiles in different ways. To accomplish that drainage of air a fan that generated a speed exists (measured with anemometer of hot thread) of 4,1m/s and 4,95m/s. To visualize the path of the air through the cars, in the wind tunnel, smoke was used, obtained with it burns of vegetable oil. For “to do smoke” vegetable oil was used, that was burned for a tension of 20V generated by a thread of 2,5mm. The cars were placed inside of the wind tunnel with the drainage of “air-smoke” and photographed, registering like this the path lines around them, in the 3 different speeds.

Keywords: Aerodynamics, Vehicle Drag, Wind tunnel.

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Authors: J. Wozniak, M. Kostecki, K. Broniszewski, W. Bochniak, A. Olszyna

Abstract:

The influence of extrusion parameters on surface quality and properties of AA6061+x% vol. SiC (x = 0; 2,5; 5; 7,5;10) composites was discussed in this paper. The averages size of AA6061 and SiC particles were 10.6 μm and 0.42 μm, respectively. Two series of composites (I - compacts were preheated at extrusion temperature through 0.5 h and cooled by water directly after process; II - compacts were preheated through 3 hours and were not cooled) were consolidated via powder metallurgy processing and extruded by KoBo method. High values of density for both series of composites were achieved. Better surface quality was observed for II series of composites. Moreover, for these composites lower (compared to I series) but more uniform strength properties over the cross-section of the bar were noticed. Microstructure and Young-s modulus investigations were made.

Keywords: aluminum alloy, extrusion, metal matrix composites, microstructure

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Authors: J. Jezierski, K. Janerka

Abstract:

The results of the two-phase gas-solid jet in pneumatic powder injection process analysis were presented in the paper. The researches were conducted on model set-up with high speed camera jet movement recording. Then the recorded material was analyzed to estimate main particles movement parameters. The values obtained from this direct measurement were compared to those calculated with the use of the well-known formulas for the two-phase flows (pneumatic conveying). Moreover, they were compared to experimental results previously achieved by authors. The analysis led to conclusions which to some extent changed the assumptions used even by authors, regarding the two-phase jet in pneumatic powder injection process. Additionally, the visual analysis of the recorded clips supplied data to make a more complete evaluation of the jet behavior in the lance outlet than before.

Keywords: injection lance, liquid metal, powder injection, slip velocity, two-phase jet

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Authors: V. Komarova

Abstract:

The main purpose of this research is the calculation of implicit prices of the environmental level of air quality in the city of Moscow on the basis of housing property prices. The database used contains records of approximately 20 thousand apartments and has been provided by a leading real estate agency operating in Russia. The explanatory variables include physical characteristics of the houses, environmental (industry emissions), neighbourhood sociodemographic and geographic data: GPS coordinates of each house. The hedonic regression results for ecological variables show «negative» prices while increasing the level of air contamination from such substances as carbon monoxide, nitrogen dioxide, sulphur dioxide, and particles (CO, NO2, SO2, TSP). The marginal willingness to pay for higher environmental quality is presented for linear and log-log models.

Keywords: Air pollution, environment, hedonic prices, real estate, willingness to pay.

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Authors: Nurcan Tugrul, Nil Baran Acarali, Seyma Kolemen, Emek Moroydor Derun, Sabriye Piskin

Abstract:

Fly ash is a significant waste that is released of thermal power plants and defined as very fine particles that are drifted upward with up taken by the flue gases due to the burning of used coal [1]. The fly-ash is capable of removing organic contaminants in consequence of high carbon content, a large surface area per unit volume and contained heavy metals. Therefore, fly ash is used as an effective coagulant and adsorbent by pelletization [2, 3]. In this study, the possibility of use of fly ash taken from Turkey like low-cost adsorbent for adsorption of zinc ions found in waste water was investigated. The fly ash taken from Turkey was pelletized with bentonite and molass to evaluate the adsorption capaticity. For this purpose; analyses such as sieve analysis, XRD, XRF, FTIR and SEM were performed. As a result, it was seen that pellets prepared from fly ash, bentonite and molass would be used for zinc adsorption.

Keywords: Fly ash, heavy metal, sieve, adsorbent.

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Authors: A. A. Akande, B. P. Dhonge, B. W. Mwakikunga, A. G. J. Machatine

Abstract:

This article presents gate-voltage controlled humidity sensing performance of vanadium dioxide nanoparticles prepared from NH₄VO₃ precursor using microwave irradiation technique. The X-ray diffraction, transmission electron diffraction, and Raman analyses reveal the formation of VO₂ (B) with V₂O₅ and an amorphous phase. The BET surface area is found to be 67.67 m²/g. The humidity sensing measurements using the patented lateral-gate MOSFET configuration was carried out. The results show the optimum response at 5 V up to 8 V of gate voltages for 10 to 80% of relative humidity. The dose-response equation reveals the enhanced resilience of the gated VO₂ sensor which may saturate above 272% humidity. The response and recovery times are remarkably much faster (about 60 s) than in non-gated VO₂ sensors which normally show response and recovery times of the order of 5 minutes (300 s).

Keywords: VO2, VO2 (B), V2O5, MOSFET, gate voltage, humidity sensor.

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Authors: R. Ziaie Moayed, F. Allahyari

Abstract:

Soil stabilization has been widely used to improve soil strength and durability or to prevent erosion and dust generation. Generally to reduce problems of clayey soils in engineering work and to stabilize these soils additional materials are used. The most common materials are lime, fly ash and cement. Using this materials, although improve soil property , but in some cases due to financial problems and the need to use special equipment are limited .One of the best methods for stabilization clayey soils is neutralization the clay particles. For this purpose we can use ion exchange materials. Ion exchange solution like CBR plus can be used for soil stabilization. One of the most important things in using CBR plus is determination the amount of this solution for various soils with different properties. In this study a laboratory experiment is conduct to evaluate the ion exchange capacity of three soils with various plasticity index (PI) to determine amount or required CBR plus solution for soil stabilization.

Keywords: CBR plus, clayey soils, ion exchange, soil stabilization

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Authors: Mohammad Asif

Abstract:

A large number of chemical, bio-chemical and pollution-control processes use heterogeneous fixed-bed reactors. The use of finite hollow cylindrical catalyst pellets can enhance conversion levels in such reactors. The absence of the pellet core can significantly lower the diffusional resistance associated with the solid phase. This leads to a better utilization of the catalytic material, which is reflected in the higher values for the effectiveness factor, leading ultimately to an enhanced conversion level in the reactor. It is however important to develop a rigorous heterogeneous model for the reactor incorporating the two-dimensional feature of the solid phase owing to the presence of the finite hollow cylindrical catalyst pellet. Presently, heterogeneous models reported in the literature invariably employ one-dimension solid phase models meant for spherical catalyst pellets. The objective of the paper is to present a rigorous model of the fixed-bed reactors containing finite hollow cylindrical catalyst pellets. The reaction kinetics considered here is the widely used Michaelis–Menten kinetics for the liquid-phase bio-chemical reactions. The reaction parameters used here are for the enzymatic degradation of urea. Results indicate that increasing the height to diameter ratio helps to improve the conversion level. On the other hand, decreasing the thickness is apparently not as effective. This could however be explained in terms of the higher void fraction of the bed that causes a smaller amount of the solid phase to be packed in the fixed-bed bio-chemical reactor.

Keywords: Fixed-bed reactor, Finite hollow cylinder, Catalyst pellet, Conversion, Michaelis-Menten kinetics.

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Authors: Suheyla Kocaman, Gulnare Ahmetli

Abstract:

In this study, acrylated soybean oil (AESO) was used as modifying agent for DGEBF-type epoxy resin (ER). AESO was used as a co-matrix in 50 wt % with ER. Composites with eco-friendly natural fillers-banana bark and seashell were prepared. MNA was used as a hardener. Effect of banana peel (BP) and seashell (SSh) fillers on mechanical properties, such as tensile strength, elongation at break, and hardness of M-ERs were investigated. The structure epoxy resins (M-ERs) cured with MNA and sebacic acid (SAc) hardeners were characterized by Fourier transform infrared spectroscopy (FTIR). Tensile test results show that Young’s (elastic) modulus, tensile strength and hardness of SSh particles reinforced with M-ERs were higher than the M-ERs reinforced with banana bark.

Keywords: Biobased composite, epoxy resin, mechanical properties, natural fillers.

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Authors: A. Zolfagharian, M.Z. Md. Zain, A. R. AbuBakar, M. Hussein

Abstract:

Application of flexible structures has been significantly, increased in industry and aerospace missions due to their contributions and unique advantages over the rigid counterparts. In this paper, vibration analysis of a flexible structure i.e., automobile wiper blade is investigated and controlled. The wiper generates unwanted noise and vibration during the wiping the rain and other particles on windshield which may cause annoying noise in different ranges of frequency. A two dimensional analytical modeled wiper blade whose model accuracy is verified by numerical studies in literature is considered in this study. Particle swarm optimization (PSO) is employed in alliance with input shaping (IS) technique in order to control or to attenuate the amplitude level of unwanted noise/vibration of the wiper blade.

Keywords: Input shaping, noise reduction, particle swarmoptimization, wiper blade

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Authors: M. H. Pour, V. M. Nansa, M. Saberi, A. M. Ghanadi, A. Aghayari, M. Mirzajanzadeh

Abstract:

Stirred tanks have applications in many chemical processes where mixing is important for the overall performance of the system. In present work 5%v of the tank is filled by solid particles with diameter of 700 m that Rushton Turbine and Propeller impeller is used for stirring. An Eulerian-Eulerian Multi Fluid Model coupled and for modeling rotating of impeller, moving reference frame (MRF) technique was used and standard-k-
model was selected for turbulency. Flow field, radial velocity and axial distribution of solid for both of impellers was investigation and comparison. Comparisons of simulation results between Rushton Turbine and propeller impeller shows that final quality of solid-liquid slurry in different rotating speed for propeller impeller is better than the Rushton Turbine.

Keywords: CFD, Particle Velocity, Propeller Impeller, Rushton Turbine.

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Authors: Nidal H. Abu-Zahra, Parisa Khoshnoud, Murtatha Jamel, Subhashini Gunashekar

Abstract:

PVC foam-fly ash composites (PVC-FA) are characterized for their structural, morphological, mechanical and thermal properties. The tensile strength of the composites increased modestly with higher fly ash loading, while there was a significant increase in the elastic modulus for the same composites. On the other hand, a decrease in elongation at UTS was observed upon increasing fly ash content due to increased rigidity of the composites. Similarly, the flexural modulus increased as the fly ash loading increased, where the composites containing 25 phr fly ash showed the highest flexural strength. Thermal properties of PVC-fly ash composites were determined by Thermo Gravimetric Analysis (TGA). The microstructural properties were studied by Scanning Electron Microscopy (SEM). SEM results confirm that fly ash particles were mechanically interlocked in PVC matrix with good interfacial interaction with the matrix. Particle agglomeration and debonding was observed in samples containing higher amounts of fly ash.

Keywords: PVC Foam, Polyvinyl Chloride, Rigid PVC, Fly Ash Composites.

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Authors: R. O. Ocaya, J. J. Terblans

Abstract:

The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the face-centred cubic structure. The algorithms use velocity-time integration to determine particle parameter evolution for up to several thousands of particles in a thermodynamical ensemble. Such functions are reusable and can be placed in a redistributable header library file. While there are both commercial and free packages available, their heuristic nature prevents dissection. In addition, developing own codes has the obvious advantage of teaching techniques applicable to new problems.

Keywords: C-language, molecular dynamics, simulation, embedded atom method.

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