Search results for: Atomic layer deposition

Authors: M. Jalali Azizpour, S.Norouzi H. Mohammadi Majd

Abstract:

In this paper, the babbitting of a bearing in boiler feed pump of an electromotor has been studied. These bearings have an important role in reducing the shut down times in the pumps, compressors and turbines. The most conventional method in babbitting is casting as a melting method. The comparison between thermal spray and casting methods in babbitting shows that the thermal spraying babbitt layer has better performance and tribological behavior. The metallurgical and tribological analysis such as SEM, EDS and wet chemical analysis has been made in the Babbitt alloys and worn surfaces. Two type of babbitt materials: tinbase and lead-base babbitt was used. The benefits of thermally sprayed babbitt layers are completely clear especially in large bearings.

Keywords: Thermal spray, Babbitting, Bonding, Bearing, BFP, CWP

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Authors: S. M. Abdur Razzak, M. A. Rashid, Y. Namihira, A. Sayeem

Abstract:

A simple microstructure optical fiber design based on an octagonal cladding structure is presented for simultaneously controlling dispersion and leakage properties. The finite difference method with anisotropic perfectly matched boundary layer is used to investigate the guiding properties. It is demonstrated that octagonal photonic crystal fibers with four rings can assume negative ultra-flattened dispersion of -19 + 0.23 ps/nm/km in the wavelength range of 1.275 μm to 1.68 μm, nearly zero ultra-flattened dispersion of 0 ± 0.40 ps/nm/km in a 1.38 to 1.64 μm, and low confinement losses less than 10-3 dB/km in the entire band of interest.

Keywords: Finite difference modeling, group velocity dispersion, optical fiber design, photonic crystal fiber.

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Authors: Won-Pil Park, Qyoun-Jung Lee, Dae-Gon Woo, Chang-Yong Ko, Eun-Geun Kim, Dohyung Lim, Yong-Heum Lee, Tae-Min Shin, Han-Sung Kim

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The disaster from functional gastrointestinal disorders has detrimental impact on the quality of life of the effected population and imposes a tremendous social and economic burden. There are, however, rare diagnostic methods for the functional gastrointestinal disorders. Our research group identified recently that the gastrointestinal tract well in the patients with the functional gastrointestinal disorders becomes more rigid than healthy people when palpating the abdominal regions overlaying the gastrointestinal tract. Objective of current study is, therefore, identify feasibility of a diagnostic system for the functional gastrointestinal disorders based on ultrasound technique, which can quantify the characteristics above. Two-dimensional finite difference (FD) models (one normal and two rigid model) were developed to analyze the reflective characteristic (displacement) on each soft-tissue layer responded after application of ultrasound signals. The FD analysis was then based on elastic ultrasound theory. Validation of the model was performed via comparison of the characteristic of the ultrasonic responses predicted by FD analysis with that determined from the actual specimens for the normal and rigid conditions. Based on the results from FD analysis, ultrasound system for diagnosis of the functional gastrointestinal disorders was developed and clinically tested via application of it to 40 human subjects with/without functional gastrointestinal disorders who were assigned to Normal and Patient Groups. The FD models were favorably validated. The results from FD analysis showed that the maximum displacement amplitude in the rigid models (0.12 and 0.16) at the interface between the fat and muscle layers was explicitly less than that in the normal model (0.29). The results from actual specimens showed that the maximum amplitude of the ultrasonic reflective signal in the rigid models (0.2±0.1Vp-p) at the interface between the fat and muscle layers was explicitly higher than that in the normal model (0.1±0.2 Vp-p). Clinical tests using our customized ultrasound system showed that the maximum amplitudes of the ultrasonic reflective signals near to the gastrointestinal tract well for the patient group (2.6±0.3 Vp-p) were generally higher than those in normal group (0.1±0.2 Vp-p). Here, maximum reflective signals was appeared at 20mm depth approximately from abdominal skin for all human subjects, corresponding to the location of the boundary layer close to gastrointestinal tract well. These findings suggest that our customized ultrasound system using the ultrasonic reflective signal may be helpful to the diagnosis of the functional gastrointestinal disorders.

Keywords: Finite Difference (FD) Analysis, FunctionalGastrointestinal Disorders, Gastrointestinal Tract, UltrasonicResponses.

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Authors: D.J. Brink, N.G. van der Berg, L.C. Prinsloo, A. Botha

Abstract:

In this work we study the reflection of circularly polarised light from a nano-structured biological material found in the exocuticle of scarabus beetles. This material is made of a stack of ultra-thin (~5 nm) uniaxial layers arranged in a left-handed helicoidal stack, which resonantly reflects circularly polarized light. A chirp in the layer thickness combined with a finite absorption coefficient produce a broad smooth reflectance spectrum. By comparing model calculations and electron microscopy with measured spectra we can explain our observations and quantify most relevant structural parameters.

Keywords: Chiral reflectors, circularly polarised light, helicoidal structures, nano photonics.

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Authors: N. H. Arabi, Aicha Iratni, Talaighil Razika, Bruno Capoen, Mohamed Bouazaoui

Abstract:

TiO2 thin films have been prepared by the sol-gel dipcoating technique in order to elaborate antireflective thin films for monocrystalline silicon (mono-Si). The titanium isopropoxyde was chosen as a precursor with hydrochloric acid as a catalyser for preparing a stable solution. The optical properties have been tailored with varying the solution concentration, the withdrawn speed, and the heat-treatment. We showed that using a TiO2 single layer with 64.5 nm in thickness, heat-treated at 450°C or 300°C reduces the mono-Si reflection at a level lower than 3% over the broadband spectral domains [669-834] nm and [786-1006] nm respectively. Those latter performances are similar to the ones obtained with double layers of low and high refractive index glasses respectively.

Keywords: Dip coating, mono-Si, titanium oxide, thin film.

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Authors: A. M. Tahsini

Abstract:

Computational study of two dimensional supersonic reacting hydrogen-air flows is performed to investigate the nitrogen effects on ignition delay time for premixed and diffusion flames. Chemical reaction is treated using detail kinetics and the advection upstream splitting method is used to calculate the numerical inviscid fluxes. The results show that just in stoichiometric condition for both premixed and diffusion flames, there is monotone dependency of the ignition delay time to the nitrogen addition. In other situations, the optimal condition from ignition viewpoint should be found using numerical investigations.

Keywords: Diffusion flame, Ignition delay time, Mixing layer, Numerical simulation, Premixed flame, Supersonic flow.

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Authors: I. Naeem, R. Naz

Abstract:

The group invariant solution for Prandtl-s boundary layer equations for an incompressible fluid governing the flow in radial free, wall and liquid jets having finite fluid velocity at the orifice are investigated. For each jet a symmetry is associated with the conserved vector that was used to derive the conserved quantity for the jet elsewhere. This symmetry is then used to construct the group invariant solution for the third-order partial differential equation for the stream function. The general form of the group invariant solution for radial jet flows is derived. The general form of group invariant solution and the general form of the similarity solution which was obtained elsewhere are the same.

Keywords: Two-dimensional jets, radial jets, group invariant solution.

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Authors: T. Malmir, U. Eicker

Abstract:

Landfilling of organic waste is still the predominant waste management method in the USA and Canada. Strategic plans for waste diversion from landfills are needed to increase material recovery and energy generation from waste. In this paper, we carried out a statistical survey on waste flow in the two cities New York and Montréal and estimated the energy recovery potential for each case. Data collection and analysis of the organic waste (food waste, yard waste, etc.), paper and cardboard, metal, glass, plastic, carton, textile, electronic products and other materials were done based on the reports published by the Department of Sanitation in New York and Service de l'Environnement in Montréal. In order to calculate the gas generation potential of organic waste, Buswell equation was used in which the molar mass of the elements was calculated based on their atomic weight and the amount of organic waste in New York and Montréal. Also, the higher and lower calorific value of the organic waste (solid base) and biogas (gas base) were calculated. According to the results, only 19% (598 kt) and 45% (415 kt) of New York and Montréal waste were diverted from landfills in 2017, respectively. The biogas generation potential of the generated food waste and yard waste amounted to 631 million m³ in New York and 173 million m³ in Montréal. The higher and lower calorific value of food waste were 3482 and 2792 GWh in New York and 441 and 354 GWh in Montréal, respectively. In case of yard waste, they were 816 and 681 GWh in New York and 636 and 531 GWh in Montréal, respectively. Considering the higher calorific value, this amount would mean a contribution of around 2.5% energy in these cities.

Keywords: Energy recovery, organic waste, urban energy modelling with INSEL, waste flow.

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Authors: V. Kahya, A. Birinci, R. Erdol

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A frictionless contact problem for a two-layer orthotropic elastic medium loaded through a rigid flat stamp is considered. It is assumed that tensile tractions are not allowed and only compressive tractions can be transmitted across the interface. In the solution, effect of gravity is taken into consideration. If the external load on the rigid stamp is less than or equal to a critical value, continuous contact between the layers is maintained. The problem is expressed in terms of a singular integral equation by using the theory of elasticity and the Fourier transforms. Numerical results for initial separation point, critical separation load and contact stress distribution are presented.

Keywords: Frictionless contact, Initial separation, Orthotropicmaterial, Singular integral equation.

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Authors: Asadollah Boshra, Ahmad Seif, Mehran Aghaei

Abstract:

A model of (4, 4) single-walled boron-nitride nanotube as a representative of armchair boron-nitride nanotubes studied. At first the structure optimization performed and then Nuclear Magnetic Resonance parameters (NMR) by Density Functional Theory (DFT) method at 11B and 15N nuclei calculated. Resulted parameters evaluation presents electrostatic environment heterogeneity along the nanotube and especially at the ends but the nuclei in a layer feel the same electrostatic environment. All of calculations carried out using Gaussian 98 Software package.

Keywords: Boron-nitride nanotube, Density Functional Theory, Nuclear Magnetic Resonance (NMR).

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Authors: Anis Fatmi, Amur Al Yahmadi, Lazhar Khriji, Nouri Masmoudi

Abstract:

One of the long standing challenging aspect in mobile robotics is the ability to navigate autonomously, avoiding modeled and unmodeled obstacles especially in crowded and unpredictably changing environment. A successful way of structuring the navigation task in order to deal with the problem is within behavior based navigation approaches. In this study, Issues of individual behavior design and action coordination of the behaviors will be addressed using fuzzy logic. A layered approach is employed in this work in which a supervision layer based on the context makes a decision as to which behavior(s) to process (activate) rather than processing all behavior(s) and then blending the appropriate ones, as a result time and computational resources are saved.

Keywords: Behavior based navigation, context based coordination, fuzzy logic, mobile robots.

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Authors: Anuar Ishak

Abstract:

The mixed convection stagnation point flow toward a vertical plate is investigated. The external flow impinges normal to the heated plate and the surface temperature is assumed to vary linearly with the distance from the stagnation point. The governing partial differential equations are transformed into a set of ordinary differential equations, which are then solved numerically using MATLAB routine boundary value problem solver bvp4c. Numerical results show that dual solutions are possible for a certain range of the mixed convection parameter. A stability analysis is performed to determine which solution is linearly stable and physically realizable.

Keywords: Dual solutions, heat transfer, mixed convection, stability analysis.

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Authors: Csaba Tóth, Éva Lakatos, László Pethő, Seoyoung Cho

Abstract:

The temperature effect on asphalt pavement structure is a crucial factor at the design stage. In this paper, by applying the German guidelines for temperature along the asphalt depth is estimated. The aim is to consider temperature profiles in different seasons in numerical modelling. The model is built with an elastic and isotropic solid element with 19 subdivisions of asphalt layers to reflect the temperature variation. Comparison with the simple three-layer pavement system (asphalt layers, base, and subgrade layers) will be followed to see the difference in result without temperature variation along with the depth. Finally, the fatigue life calculation was checked to prove the validity of the methodology of considering the temperature in the numerical modelling.

Keywords: Temperature profile, flexible pavement modelling, finite element method, temperature modelling.

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Authors: A. Yönetken, A. Erol, A. Yakar, G. Peşmen

Abstract:

The microstructure, mechanical properties and metalgraphic characteristics of Ni plated AlN-Astaloy Cr-M powders were investigated using specimens produced by tube furnace sintering at 1000-1400 °C temperature. A uniform nickel layer on AlN powders was deposited prior to sintering using electroless plating technique. A composite consisting of ternary additions, metallic phase, Ni and ceramic phase AlN within a matrix of Astaloy Cr-M had been prepared under Ar shroud and then tube furnace sintered. The experimental results carried out by using XRD (X-Ray Diffraction) and SEM (Scanning Electron Microscope) for composition (10% AlN-Astaloy Cr-M) 10% Ni at 1400 °C suggest that the best properties as 132.45HB and permittivity were obtained at 1400 °C.

Keywords: Composite, Electroless, Nickel plating, Powder metallurgy, Sintering.

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Authors: Paiboon Jeamponk, Tasanee Ponglaa, Patchapon Srisanguan

Abstract:

The aim of this research paper was based on an examination of sources of water supply and water quality for local consumption, conducted at eco- tourism villages of Suan Luang Sub- District Municipality of Amphawa District, Samut Songkram Province. The study incorporated both questionnaire and field work of water testing as the research tool and method. The sample size of 288 households was based on the population of the district, whereas the selected sample water sources were from 60 households: 30 samples were ground water and another 30 were surface water. Degree of heavy metal contamination in the water including copper, iron, manganese, zinc, cadmium and lead was investigated utilizing the Atomic Absorption- Direct Aspiration method. The findings unveiled that 96.0 percent of household water consumption was based on water supply, while the rest on canal, river and rain water. The household behavior of consumption revealed that 47.2 percent of people routinely consumed water without boiling or filtering prior to consumption. The investigation of water supply quality found that the degree of heavy metal contamination including metal, lead, iron, copper, manganese and cadmium met the standards of the Department of Health.

Keywords: Sources of water supply, water quality, water supply.

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Authors: Amin Eisazadeh, Khairul Anuar Kassim, Hadi Nur

Abstract:

The expansive nature of soils containing high amounts of clay minerals can be altered through chemical stabilization, resulting in a material suitable for construction purposes. The primary objective of this investigation was to study the changes induced in the molecular structure of phosphoric acid stabilized bentonite and lateritic soil using Nuclear Magnetic Resonance (NMR) and Fourier Transform Infrared (FTIR) spectroscopy. Based on the obtained data, it was found that a surface alteration mechanism was the main reason responsible for the improvement of treated soils. Furthermore, the results indicated that the Al present in the octahedral layer of clay minerals were more amenable to chemical attacks and also partly responsible for the formation of new products.

Keywords: Bentonite, Laterite clay, Molecularcharacterization, Phosphoric acid, Stabilization

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Authors: A. Aboufayed

Abstract:

The soil moisture content is an important property of the soil. The results of mean weekly gravimetric soil moisture content, measured for the three soil layers within the A horizon, showed that it was higher for the top 5 cm over the whole period of monitoring (15/7/2004 up to 10/11/05) with the variation becoming greater during winter time. This reflects the pattern of rainfall in Ireland which is spread over the whole year and shows that light rainfall events during summer time were compensated by loss through evapotranspiration, but only in the top 5 cm of soil. This layer had the highest porosity and highest moisture holding capacity due to the high content of organic matter. The gravimetric soil moisture contents of the top 5 cm and the underlying 5-15 and 15-25 cm layers show that bottom site of the Hill Field had higher soil moisture content than the middle and top sites during the whole period of monitoring.

Keywords: Soil, Soil moisture, Gravimetric soil moisture content.

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Authors: L. Siva Rama Krishna, Sriram Venkatesh, M. Sastish Kumar, M. Uma Maheswara Chary

Abstract:

Rapid Prototyping (RP) is a technology that produces models and prototype parts from 3D CAD model data, CT/MRI scan data, and model data created from 3D object digitizing systems. There are several RP process like Stereolithography (SLA), Solid Ground Curing (SGC), Selective Laser Sintering (SLS), Fused Deposition Modeling (FDM), 3D Printing (3DP) among them SLS and FDM RP processes are used to fabricate pattern of custom cranial implant. RP technology is useful in engineering and biomedical application. This is helpful in engineering for product design, tooling and manufacture etc. RP biomedical applications are design and development of medical devices, instruments, prosthetics and implantation; it is also helpful in planning complex surgical operation. The traditional approach limits the full appreciation of various bony structure movements and therefore the custom implants produced are difficult to measure the anatomy of parts and analyze the changes in facial appearances accurately. Cranioplasty surgery is a surgical correction of a defect in cranial bone by implanting a metal or plastic replacement to restore the missing part. This paper aims to do a comparative study on the dimensional error of CAD and SLS RP Models for reconstruction of cranial defect by comparing the virtual CAD with the physical RP model of a cranial defect.

Keywords: Rapid Prototyping, Selective Laser Sintering, Cranial defect, Dimensional Error.

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Authors: M. G. Murtaza, E. E. Tzirtzilakis, M. Ferdows

Abstract:

The mixed convective flow of MHD incompressible, steady boundary layer in heat transfer over a curved stretching sheet due to temperature dependent thermal conductivity is studied. We use curvilinear coordinate system in order to describe the governing flow equations. Finite difference solutions with central differencing have been used to solve the transform governing equations. Numerical results for the flow velocity and temperature profiles are presented as a function of the non-dimensional curvature radius. Skin friction coefficient and local Nusselt number at the surface of the curved sheet are discussed as well.

Keywords: Curved stretching sheet, finite difference method, MHD, variable thermal conductivity.

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Authors: Jang-Kyun Ahn, Seung-Jun Yu, Eui-Young Lee, Hyoung-Kyu Song

Abstract:

This paper proposes an efficient lattice-reduction-aided detection (LRD) scheme to improve the detection performance of MIMO-OFDM system. In this proposed scheme, V candidate symbols are considered at the first layer, and V probable streams are detected with LRD scheme according to the first detected V candidate symbols. Then, the most probable stream is selected through a ML test. Since the proposed scheme can more accurately detect initial symbol and can reduce transmission of error to rest symbols, the proposed scheme shows more improved performance than conventional LRD with very low complexity.

Keywords: Lattice reduction aided detection, MIMO-OFDM, QRD-M, V-BLAST.

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Authors: D. Mohd Nazrul Hisham, J. Mohd Lip, R. Suri, H. Mohamed Shafit, Z.Kharis, K. Shazlin, A. Normah, M.F. Nurul Nabilah

Abstract:

Presence of phytosterol compound in Durian seed (Durio zibethinus) or known as King of fruits has been discovered from screening work using reagent test. Further analysis work has been carried out using mass spectrometer in order to support the priliminary finding. Isolation and purification of the major phytosterol has been carried out using an open column chromatography. The separation was monitored using thin layer chromatography (TLC). Major isolated compounds and purified phytosterol were identified using mass spectrometer and nuclear magnetic resonance (NMR). This novel finding could promote utilization of durian seeds as a functional ingredient in food products through production of standardized extract based on phytosterol content.

Keywords: Agrowaste, durian, seed, phytosterol

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Authors: Hossein Sahoolizadeh, Davood Sarikhanimoghadam, Hamid Dehghani

Abstract:

This paper proposes new hybrid approaches for face recognition. Gabor wavelets representation of face images is an effective approach for both facial action recognition and face identification. Perform dimensionality reduction and linear discriminate analysis on the down sampled Gabor wavelet faces can increase the discriminate ability. Nearest feature space is extended to various similarity measures. In our experiments, proposed Gabor wavelet faces combined with extended neural net feature space classifier shows very good performance, which can achieve 93 % maximum correct recognition rate on ORL data set without any preprocessing step.

Keywords: Face detection, Neural Networks, Multi-layer Perceptron, Gabor wavelets.

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Authors: Xinyan Zhang, Zhipeng Tan, Shan Fan

Abstract:

The first layer of defense against data loss is the backup data. This paper implements an agent-based network backup system used the backup, server-storage and server-backup agent these tripartite construction, and the snapshot and hierarchical index are used in the NSBS. It realizes the control command and data flow separation, balances the system load, thereby improving efficiency of the system backup and recovery. The test results show the agent-based network backup system can effectively improve the task-based concurrency, reasonably allocate network bandwidth, the system backup performance loss costs smaller and improves data recovery efficiency by 20%.

Keywords: Agent, network backup system, three architecture model, NSBS.

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Authors: Reza Ebrahimpour, Samaneh Hamedi

Abstract:

Classifier fusion may generate more accurate classification than each of the basic classifiers. Fusion is often based on fixed combination rules like the product, average etc. This paper presents decision templates as classifier fusion method for the recognition of the handwritten English and Farsi numerals (1-9). The process involves extracting a feature vector on well-known image databases. The extracted feature vector is fed to multiple classifier fusion. A set of experiments were conducted to compare decision templates (DTs) with some combination rules. Results from decision templates conclude 97.99% and 97.28% for Farsi and English handwritten digits.

Keywords: Decision templates, multi-layer perceptron, characteristics Loci, principle component analysis (PCA).

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Authors: Shen-Kuei Du, Jen-Chieh Chang, Chia-Hong Kao, Tzu-Chen Hung, Chii-Ray Lin

Abstract:

This study experimentally investigates the heat transfer effects of forced convection and natural convection under different substrate openings design. A computational fluid dynamics (CFD) model was established and implemented to verify and explain the experimental results and heat transfer behavior. It is found that different opening position will destroy the growth of the boundary layer on substrates to alter the cooling ability for both forced under low Reynolds number and natural convection. Nevertheless, having too many opening may reduce heat conduction and affect the overall heat transfer performance. This study provides future researchers with a guideline on designing and electronic package manufacturing.

Keywords: electronic cooling, experiment, opening concept, CFD.

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Authors: Wael M. El-Mamlouk, Metwally A. El-Sharkawy, Hossam. E. Mostafa

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In this paper, we analyze and test a scheme for the estimation of electrical fundamental frequency signals from the harmonic load current and voltage signals. The scheme was based on using two different Multi Layer Artificial Neural Networks (ML-ANN) one for the current and the other for the voltage. This study also analyzes and tests the effect of choosing the optimum artificial neural networks- sizes which determine the quality and accuracy of the estimation of electrical fundamental frequency signals. The simulink tool box of the Matlab program for the simulation of the test system and the test of the neural networks has been used.

Keywords: Harmonics, Neural Networks, Modeling, Simulation, Active filters, electric Networks.

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Authors: Biplab Bag

Abstract:

In this paper, the design of a coaxial feed single layer rectangular microstrip patch antenna for IEEE802.11b application is presented. The proposed antenna is designed by using substrate FR4_epoxy having permittivity of about 4.4 and tangent loss of 0.013. The characteristics of the substrate are designed and to evaluate the performance of modeled antenna using HFSS v.11 EM simulator, from Ansoft. The proposed antenna dual resonant frequency has been achieved in the band of 1.57GHz-1.68GHz (with BW 30 MHz) and 2.25 GHz -2.55GHz (with BW 40MHz). The simulation results with frequency response, radiation pattern and return loss, VSWR, Input Impedance are presented with appropriate table and graph.

Keywords: Microstrip, Radiation Pattern, Return Loss, Tangent Loss, VSWR.

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Authors: T. Brettschneider, C. Dorrer, H. Suy, T. Braun, E. Jung, R. Hoofman, M. Bründel, R. Zengerle, F. Lärmer

Abstract:

We present an integration approach of a CMOS biosensor into a polymer based microfluidic environment suitable for mass production. It consists of a wafer-level-package for the silicon die and laser bonding process promoted by an intermediate hot melt foil to attach the sensor package to the microfluidic chip, without the need for dispensing of glues or underfiller. A very good condition of the sensing area was obtained after introducing a protection layer during packaging. A microfluidic flow cell was fabricated and shown to withstand pressures up to Δp = 780 kPa without leakage. The employed biosensors were electrically characterized in a dry environment.

Keywords: CMOS biosensor, laser bonding, silicon polymer integration, wafer level packaging.

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Authors: Mohammad Taghi Shervani Tabar, Zahra Poursharifi

Abstract:

The interaction of the blade tip with the casing boundary layer and the leakage flow may lead to a kind of cavitation namely tip vortex cavitation. In this study, the onset of tip vortex cavitation was experimentally investigated in an axial flow pump. For a constant speed and a fixed angle of attack and by changing the flow rate, the pump head, input power, output power and efficiency were calculated and the pump characteristic curves were obtained. The cavitation phenomenon was observed with a camera and a stroboscope. Finally, the critical flow region, which tip vortex cavitation might have occurred, was identified. The results show that just by adjusting the flow rate, out of the specified region, the possibility of occurring tip vortex cavitation, decreases to a great extent.

Keywords: Axial flow pump, Gap cavitation, Leakage vortex, Tip vortex cavitation.

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Authors: Nishant Rodrigues, Nicole Spanedda, Chilukuri K. Mohan, Arindam Chakraborty

Abstract:

A crucial objective in quantum chemistry is the computation of the energy levels of chemical systems. This task requires electron-repulsion integrals as inputs and the steep computational cost of evaluating these integrals poses a major numerical challenge in efficient implementation of quantum chemical software. This work presents a moment-based machine learning approach for the efficient evaluation of electron-repulsion integrals. These integrals were approximated using linear combinations of a small number of moments. Machine learning algorithms were applied to estimate the coefficients in the linear combination. A random forest approach was used to identify promising features using a recursive feature elimination approach, which performed best for learning the sign of each coefficient, but not the magnitude. A neural network with two hidden layers was then used to learn the coefficient magnitudes, along with an iterative feature masking approach to perform input vector compression, identifying a small subset of orbitals whose coefficients are sufficient for the quantum state energy computation. Finally, a small ensemble of neural networks (with a median rule for decision fusion) was shown to improve results when compared to a single network.

Keywords: Quantum energy calculations, atomic orbitals, electron-repulsion integrals, ensemble machine learning, random forests, neural networks, feature extraction.

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