Search results for: thermodynamic calculation

Authors: C. Ardil

Abstract:

A mathematical model and an effective numerical method for calculating the temperature field of the profile part of convection cooled blades have been developed. The theoretical substantiation of the method is proved by corresponding theorems. To this end, convergent quadrature processes were developed and error estimates were obtained in terms of the Zygmund continuity moduli.The boundary conditions for heat exchange are determined from the solution of the corresponding integral equations and empirical relations.The reliability of the developed methods is confirmed by the calculation-experimental studies of the thermohydraulic characteristics of the nozzle apparatus of the first stage of a gas turbine.

Keywords: Integral methods, determination of temperature fields, cooled blades, gas turbines.

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Authors: A. M. Pashaev, R. A. Sadihov, A. S. Samedov, C. Ardil

Abstract:

A mathematical model and a numerical method for computing the temperature field of the profile part of convectionally cooled blades are developed. The theoretical substantiation of the method is proved by corresponding theorems. To this end, convergent quadrature processes were developed and error estimates were obtained in terms of the Zygmund continuity moduli. The boundary conditions for heat exchange are determined from the solution of the corresponding integral equations and empirical relations. The reliability of the developed methods is confirmed by calculation and experimental studies of the thermohydraulic characteristics of the nozzle apparatus of the first stage of the gas turbine.

Keywords: Aviation gas turbine, temperature field, cooled blades, numerical modeling.

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Authors: Ibtihel Nouira, Asma Ben Abdallah, Ibtissem Kouaja, Mohamed Hèdi Bedoui

Abstract:

The processing of the electrocardiogram (ECG) signal consists essentially in the detection of the characteristic points of signal which are an important tool in the diagnosis of heart diseases. The most suitable are the detection of R waves. In this paper, we present various mathematical tools used for filtering ECG using digital filtering and Discreet Wavelet Transform (DWT) filtering. In addition, this paper will include two main R peak detection methods by applying a windowing process: The first method is based on calculations derived, the second is a time-frequency method based on Dyadic Wavelet Transform DyWT.

Keywords: Derived calculation methods, Electrocardiogram, R peaks, Wavelet Transform.

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Authors: S. S. Dol

Abstract:

Improvement in vehicle efficiency can reduce global fossil fuels consumptions. For that sole reason, Shell Global Corporation introduces Shell Eco-marathon where student teams require to design, build and test energy-efficient vehicles. Hence, this paper will focus on design processes and the development of a fuel economic vehicle which satisfying the requirements of the competition. In this project, three components are designed and analyzed, which are the body, chassis and powertrain of the vehicle. Optimum design for each component is produced through simulation analysis and theoretical calculation in which improvement is made as the project progresses.

Keywords: Energy efficient vehicle, drag force, chassis, powertrain.

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Authors: Buket Boz, Alvaro Diez

Abstract:

Waste heat recovery by means of Organic Rankine Cycle is a promising technology for the recovery of engine exhaust heat. However, it is complex to find out the optimum cycle conditions with appropriate working fluids to match exhaust gas waste heat due to its high temperature. Hence, this paper focuses on comparing sub-critical and supercritical ORC conditions with eight working fluids on a combined diesel engine-ORC system. The model employs two ORC designs, Regenerative-ORC and Pre-Heating-Regenerative-ORC respectively. The thermodynamic calculations rely on the first and second law of thermodynamics, thermal efficiency and exergy destruction factors are the fundamental parameters evaluated. Additionally, in this study, environmental and safety, GWP (Global Warming Potential) and ODP (Ozone Depletion Potential), characteristic of the refrigerants are taken into consideration as evaluation criteria to define the optimal ORC configuration and conditions. Consequently, the studys outcomes reveal that supercritical ORCs with alkane and siloxane are more suitable for high temperature exhaust waste heat recovery in contrast to sub-critical conditions.

Keywords: Internal combustion engine, organic rankine cycle, waste heat recovery, working fluids.

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Authors: Hari Maghfiroh, Harry Prabowo

Abstract:

WOLED is widely used as lighting for high efficacy and little power consumption. In this research, power factor testing between WOLED and fluorescent lamp to see which one is more efficient in consuming energy. Since both lamps use semiconductor components, so calculation of the power factor need to consider the effects of harmonics. Harmonic make bigger losses. The study is conducted by comparing the value of the power factor regardless of harmonics (DPF) and also by included the harmonics (TPF). The average value of DPF of fluorescent is 0.953 while WOLED is 0.972. The average value of TPF of fluorescent is 0.717 whereas WOLED is 0.933. So from the review of power factor WOLED is more energy efficient than fluorescent lamp.

Keywords: Fluorescent, harmonic, power factor, WOLED.

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Authors: Maryam Momeni Feili, Mahvash Zandy Navgaran

Abstract:

The wave function at the origin is an important quantity in studying many physical problems concerning heavy quarkonia. This is because that it is using for calculating spin state hyperfine splitting and also crucial to evaluating the production and decay amplitude of the heavy quarkonium. In this paper, we present the variational method by using the single-parameter wave function to estimate the WFO for the ground state of heavy mesons.

Keywords: Wave function at the origin, heavy mesons, bound states, variational method, non-relativistic quark model, potential model, trial wave function.

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Authors: Amer Al Mahmoud Alsheikh, Jan Žídek, František Krčma

Abstract:

Using ab initio theoretical calculations, we present analysis of fragmentation process. The analysis is performed in two steps. The first step is calculation of fragmentation energies by ab initio calculations. The second step is application of the energies to kinetic description of process. The energies of fragments are presented in this paper. The kinetics of fragmentation process can be described by numerical models. The method for kinetic analysis is described in this paper. The result - composition of fragmentation products - will be calculated in future. The results from model can be compared to the concentrations of fragments from mass spectrum.

Keywords: Ab initio, Density functional theory, Fragmentation energy, Geometry optimization.

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Authors: Remzi Saltoglu, Nazmia Humaira, Gokhan Inalhan

Abstract:

During aircraft maintenance scheduling, operator calculates the budget of the maintenance. Usually, this calculation includes only the costs that are directly related to the maintenance process such as cost of labor, material, and equipment. In some cases, overhead cost is also included. However, in some of those, downtime cost is neglected claiming that grounding is a natural fact of maintenance; therefore, it is not considered as part of the analytical decision-making process. Based on the normalized data, we introduce downtime cost with its monetary value and add its seasonal character. We envision that the rest of the model, which works together with the downtime cost, could be checked with the real life cases, through the review of MRO cost and airline spending in the particular and scheduled maintenance events.

Keywords: Aircraft maintenance, downtime, downtime cost, maintenance cost.

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Authors: Panam. Zarfam, Mohsen. Javan Pour

Abstract:

Recently, analysis and designing of the structures based on the Reliability theory have been the center of attention. Reason of this attention is the existence of the natural and random structural parameters such as the material specification, external loads, geometric dimensions etc. By means of the Reliability theory, uncertainties resulted from the statistical nature of the structural parameters can be changed into the mathematical equations and the safety and operational considerations can be considered in the designing process. According to this theory, it is possible to study the destruction probability of not only a specific element but also the entire system. Therefore, after being assured of safety of every element, their reciprocal effects on the safety of the entire system can be investigated.

Keywords: Probability, Reliability, Statistics, Uncertainty

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Authors: D. Kısınma, A. B. Tugrul

Abstract:

The aim of the study is evaluation of absorbed doses for thyroids by using neck phantoms. For this purpose, it was arranged the irradiation set with different phantoms. Three different materials were used for phantom materials as, water, parafine and wood. The phantoms were three different dimensions for simulation of different ages and human race for each material. Co-60 gammao source was used for irradiation and the experimental procedure applied rigorously with narrow beam geometry.  As the results of the experiments the relative radiation doses are evaluated for therapic applications for thyroids and backscattering factors were calculated and shown that water, parafine and wood can appropriate for phantom material with the converge values of backscattering factors.

Keywords: Co-60, Dosimetry, phantom, thyroids.

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Authors: Sh. Hamada, N. Burtebayev, A. Amar, N. Amangieldy

Abstract:

the aim of that work is to study the proton transfer phenomenon which takes place in the elastic scattering of 12C on 11B at energies near the coulomb barrier. This reaction was studied at four different energies 16, 18, 22, 24 MeV. The experimental data of the angular distribution at these energies were compared to the calculation prediction using the optical potential codes such as ECIS88 and SPIVAL. For the raising in the cross section at backward angles due to the transfer process we could use Distorted Wave Born Approximation (DWUCK5). Our analysis showed that SPIVAL code with l-dependent imaginary potential could be used effectively.

Keywords: Transfer reaction, DWBA, Elastic Scattering, Optical Potential Codes.

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Authors: Gulshan Sachdeva, Ram Bilash

Abstract:

In this paper, the exergy analysis of vapor absorption refrigeration system using LiBr-H2O as working fluid is carried out with the modified Gouy-Stodola approach rather than the classical Gouy-Stodola equation and effect of varying input parameters is also studied on the performance of the system. As the modified approach uses the concept of effective temperature, the mathematical expressions for effective temperature have been formulated and calculated for each component of the system. Various constraints and equations are used to develop program in EES to solve these equations. The main aim of this analysis is to determine the performance of the system and the components having major irreversible loss. Results show that exergy destruction rate is considerable in absorber and generator followed by evaporator and condenser. There is an increase in exergy destruction in generator, absorber and condenser and decrease in the evaporator by the modified approach as compared to the conventional approach. The value of exergy determined by the modified Gouy-Stodola equation deviates maximum i.e. 26% in the generator as compared to the exergy calculated by the classical Gouy-Stodola method.

Keywords: Exergy analysis, Gouy-Stodola, refrigeration, vapor absorption.

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Authors: Alfred Hasanaj, Ardit Gjeta, Miranda Kullolli

Abstract:

The approach in analyzing defects on different pipe lines is conducted through Failure Assessment Diagram (FAD). These methods of analyses have further extended in recent years. This approach is used to identify and stress out a solution for the defects which randomly occur with gas pipes such are corrosion defects, gauge defects, and combination of defects where gauge and dents are included. Few of the defects are to be analyzed in this paper where our main focus will be the fracture of cast Iron pipes, elastic-plastic failure and plastic collapse of X52 steel pipes for gas transport. We need to conduct a calculation of probability of the defects in order to predict and avoid such costly defects.

Keywords: Defects, Failure Assessment Diagrams, Safety Factor Steel Pipes.

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Authors: Reza Bazargan-Lari, Mohammad Ebrahim Bahrololoom, Afshin Nemati

Abstract:

Heavy metals have bad effects on environment and soils and it can uptake by natural HAP .natural Hap is an inexpensive material that uptake large amounts of various heavy metals like Zn (II) .Natural HAP (N-HAP), extracted from bovine cortical bone ash, is a good choice for substitution of commercial HAP. Several experiments were done to investigate the sorption capacity of Zn (II) to N-HAP in various particles sizes, temperatures, initial concentrations, pH and reaction times. In this study, the sorption of Zinc ions from a Zn solution onto HAP particles with sizes of 1537.6 nm and 47.6 nm at three initial pH values of 4.50, 6.00 and 7.50 was studied. The results showed that better performance was obtained through a 47.6 nm particle size and higher pH values. The experimental data were analyzed using Langmuir, Freundlich, and Arrhenius equations for equilibrium, kinetic and thermodynamic studies. The analysis showed a maximum adsorption capacity of NHAP as being 1.562 mmol/g at a pH of 7.5 and small particle size. Kinetically, the prepared N-HAP is a feasible sorbent that retains Zn (II) ions through a favorable and spontaneous sorption process.

Keywords: Natural Hydroxyapatite, Heavy metal ions, Adsorption, Zn removal, kinetic model, bone ash

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Authors: Kulin Dave, Kapil Mohan

Abstract:

Earthquakes are considered to be the most destructive rapid-onset disasters human beings are exposed to. The amount of loss it brings in is sufficient to take careful considerations for designing of structures and facilities. Seismic Hazard Analysis is one such tool which can be used for earthquake resistant design. Ground Response Analysis is one of the most crucial and decisive steps for seismic hazard analysis. Rapar district of Kutch, Gujarat falls in Zone 5 of earthquake zone map of India and thus has high seismicity because of which it is selected for analysis. In total 8 bore-log data were studied at different locations in and around Rapar district. Different soil engineering properties were analyzed and relevant empirical correlations were used to calculate maximum shear modulus (Gmax) and shear wave velocity (Vs) for the soil layers. The soil was modeled using Pressure-Dependent Modified Kodner Zelasko (MKZ) model and the reference curve used for fitting was Seed and Idriss (1970) for sand and Darendeli (2001) for clay. Both Equivalent linear (EL), as well as Non-linear (NL) ground response analysis, has been carried out with Masing Hysteretic Re/Unloading formulation for comparison. Commercially available DEEPSOIL v. 7.0 software is used for this analysis. In this study an attempt is made to quantify ground response regarding generated acceleration time-history at top of the soil column, Response spectra calculation at 5 % damping and Fourier amplitude spectrum calculation. Moreover, the variation of Peak Ground Acceleration (PGA), Maximum Displacement, Maximum Strain (in %), Maximum Stress Ratio, Mobilized Shear Stress with depth is also calculated. From the study, PGA values estimated in rocky strata are nearly same as bedrock motion and marginal amplification is observed in sandy silt and silty clays by both analyses. The NL analysis gives conservative results of maximum displacement as compared to EL analysis. Maximum strain predicted by both studies is very close to each other. And overall NL analysis is more efficient and realistic because it follows the actual hyperbolic stress-strain relationship, considers stiffness degradation and mobilizes stresses generated due to pore water pressure.

Keywords: DEEPSOIL v 7.0, Ground Response Analysis, Pressure-Dependent Modified KodnerZelasko (MKZ) model, Response Spectra, Shear wave velocity.

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Authors: Y. Madani, H. Achache, B. Boutabout

Abstract:

The purpose of this paper is to analyze numerically by the three-dimensional finite element method, using ABAQUS calculation code, the mechanical behavior of a unidirectional and multidirectional delaminated stratified composite under mechanical loading in Mode II. This study consists of the determination of the energy release rate G in mode II as well as the distribution of equivalent von Mises stresses along the damaged zone by varying several parameters such as the applied load and the delamination length. It allowed us to deduce that the high energy release rate favors delamination at the free edges of a stratified plate subjected to bending.

Keywords: Delamination, energy release rate, finite element method, stratified composite.

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Authors: Rawinun Praserttaweelap, Somyot Kiatwanidvilai

Abstract:

Obstacle avoidance is the one key for the robot system in unknown environment. The robots should be able to know their position and safety region. This research starts on the path planning which are SLAM and AMCL in ROS system. In addition, the best parameters of the obstacle avoidance function are required. In situation on Hard Disk Drive Manufacturing, the distance between robots and obstacles are very serious due to the manufacturing constraint. The simulations are accomplished by the SLAM and AMCL with adaptive velocity and safety region calculation.

Keywords: Obstacle avoidance, simultaneous localization and mapping, adaptive Monte Carlo localization, KLD sampling.

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Authors: Abdelaziz Khernane, Naceur Khelil, Leila Djerou

Abstract:

The aim of this work is to study the numerical implementation of the Hilbert Uniqueness Method for the exact boundary controllability of Euler-Bernoulli beam equation. This study may be difficult. This will depend on the problem under consideration (geometry, control and dimension) and the numerical method used. Knowledge of the asymptotic behaviour of the control governing the system at time T may be useful for its calculation. This idea will be developed in this study. We have characterized as a first step, the solution by a minimization principle and proposed secondly a method for its resolution to approximate the control steering the considered system to rest at time T.

Keywords: Boundary control, exact controllability, finite difference methods, functional optimization.

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Authors: B. Ladghem Chikouche

Abstract:

The influence of slot wedges permeability on the electromagnetic performance of three-phase permanent magnet synchronous machine is investigated in this paper. It is shown that the back-EMF waveform, electromagnetic torque and electromagnetic torque ripple are all significantly affected by slot wedges permeability. The paper presents an accurate analytical subdomain model and confirmed by finite-element analyses.

Keywords: Exact analytical calculation, finite-element method, magnetic field distribution, permanent magnet machines performance, stator slot wedges permeability.

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Authors: H. Zare Aliabadi

Abstract:

The equilibrium chemical reactions taken place in a converter reactor of the Khorasan Petrochemical Ammonia plant was studied using the minimization of Gibbs free energy method. In the minimization of the Gibbs free energy function the Davidon– Fletcher–Powell (DFP) optimization procedure using the penalty terms in the well-defined objective function was used. It should be noted that in the DFP procedure along with the corresponding penalty terms the Hessian matrices for the composition of constituents in the Converter reactor can be excluded. This, in fact, can be considered as the main advantage of the DFP optimization procedure. Also the effect of temperature and pressure on the equilibrium composition of the constituents was investigated. The results obtained in this work were compared with the data collected from the converter reactor of the Khorasan Petrochemical Ammonia plant. It was concluded that the results obtained from the method used in this work are in good agreement with the industrial data. Notably, the algorithm developed in this work, in spite of its simplicity, takes the advantage of short computation and convergence time.

Keywords: Gibbs free energy, converter reactors, Chemical equilibrium

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Authors: K. Al Ammari, B. G. Clarke

Abstract:

Soil improvement using vibro stone column techniques consists of two main parts: (1) the installed load bearing columns of well-compacted, coarse-grained material and (2) the improvements to the surrounding soil due to vibro compaction. Extensive research work has been carried out over the last 20 years to understand the improvement in the composite foundation performance due to the second part mentioned above. Nevertheless, few of these studies have tried to quantify some of the key design parameters, namely the changes in the stiffness and stress state of the treated soil, or have consider these parameters in the design and calculation process. Consequently, empirical and conservative design methods are still being used by ground improvement companies with a significant variety of results in engineering practice. Two-dimensional finite element study to develop an axisymmetric model of a single stone column reinforced foundation was performed using PLAXIS 2D AE to quantify the effect of the vibro installation of this column in soft saturated clay. Settlement and bearing performance were studied as an essential part of the design and calculation of the stone column foundation. Particular attention was paid to the large deformation in the soft clay around the installed column caused by the lateral expansion. So updated mesh advanced option was taken in the analysis. In this analysis, different degrees of stone column lateral expansions were simulated and numerically analyzed, and then the changes in the stress state, stiffness, settlement performance and bearing capacity were quantified. It was found that application of radial expansion will produce a horizontal stress in the soft clay mass that gradually decrease as the distance from the stone column axis increases. The excess pore pressure due to the undrained conditions starts to dissipate immediately after finishing the column installation, allowing the horizontal stress to relax. Changes in the coefficient of the lateral earth pressure K ٭, which is very important in representing the stress state, and the new stiffness distribution in the reinforced clay mass, were estimated. More encouraging results showed that increasing the expansion during column installation has a noticeable effect on improving the bearing capacity and reducing the settlement of reinforced ground, So, a design method should include this significant effect of the applied lateral displacement during the stone column instillation in simulation and numerical analysis design.

Keywords: Bearing capacity, design, Installation, numerical analysis, settlement, stone column.

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Authors: Yasser Elhenawy, M. Abd Elkader, Gamal H. Moustafa

Abstract:

A theoretical study of a humidification dehumidification solar desalination unit has been carried out to increase understanding the effect of weather conditions on the unit productivity. A humidification-dehumidification (HD) solar desalination unit has been designed to provide fresh water for population in remote arid areas. It consists of solar water collector and air collector; to provide the hot water and air to the desalination chamber. The desalination chamber is divided into humidification and dehumidification towers. The circulation of air between the two towers is maintained by the forced convection. A mathematical model has been formulated, in which the thermodynamic relations were used to study the flow, heat and mass transfer inside the humidifier and dehumidifier. The present technique is performed in order to increase the unit performance. Heat and mass balance has been done and a set of governing equations has been solved using the finite difference technique. The unit productivity has been calculated along the working day during the summer and winter sessions and has compared with the available experimental results. The average accumulative productivity of the system in winter has been ranged between 2.5 to 4 (kg/m2)/day, while the average summer productivity has been found between 8 to 12 (kg/m2)/day.

Keywords: Finite difference, Dehumidification, Humidification, Solar desalination, Solar collector, Simulation, Water productivity.

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Authors: Jozef Mindas, Jana Skvareninova

Abstract:

Wetlands are a main natural source of methane emissions, but they also represent the important biodiversity reservoirs in the landscape. There are about 26 thousands hectares of wetlands in Slovakia identified via the wetlands monitoring program. Created database of wetlands in Slovakia allows to analyze several ecological processes including also the methane emissions estimate. Based on the information from the database, the first estimate of the methane emissions from wetlands in Slovakia has been done. The IPCC methodology (Tier 1 approach) has been used with proposed emission factors for the ice-free period derived from the climatic data. The highest methane emissions of nearly 550 Gg are associated with the category of fens. Almost 11 Gg of methane is emitted from bogs, and emissions from flooded lands represent less than 8 Gg.

Keywords: Methane emissions, wetlands, bogs, fens, Slovakia.

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Authors: Farhat Hajer, Khir Tahar, Ammar Ben Brahim

Abstract:

This work presents a study on the influence of the main operating variables on the gas turbine cycle. A numerical simulation of a gas turbine cycle is performed for a real net power of 100 MW. A calculation code is developed using EES software. The operating variables are taken in conformity with the local environmental conditions adopted by the Tunisian Society of Electricity and Gas. Results show that the increase of ambient temperature leads to an increase of Tpz and NO_x emissions rate and a decrease of cycle efficiency and UHC emissions. The CO emissions decrease with the raise of residence time, while NO_x emissions rate increases and UHC emissions rate decreases. Furthermore, both of cycle efficiency and NOx emissions increase with the increase of the pressure ratio.

Keywords: CO, efficiency, gas turbine, NOx, UHC.

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Authors: Ebrahim Safarian, Kadir Bilen, Akif Ceviz

Abstract:

The turbocharger and turbocharging have been the inherent component of diesel engines, so that critical parameters of such engines, as BSFC (Brake Specific Fuel Consumption) or thermal efficiency, fuel consumption, BMEP (Brake Mean Effective Pressure), the power density output and emission level have been improved extensively. In general, the turbocharger can be considered as the most complex component of diesel engines, because it has closely interrelated turbomachinery concepts of the turbines and the compressors to thermodynamic fundamentals of internal combustion engines and stress analysis of all components. In this paper, a waste gate for a conventional single stage radial turbine is investigated by consideration of turbochargers operation constrains and engine operation conditions, without any detail designs in the turbine and the compressor. Amount of opening waste gate which extended between the ranges of full opened and closed valve, is demonstrated by limiting compressor boost pressure ratio. Obtaining of an optimum point by regard above mentioned items is surveyed by three linked meanline modeling programs together which consist of Turbomatch®, Compal®, Rital® madules in concepts NREC® respectively.

Keywords: Turbocharger, Wastegate, diesel engine, CONCEPT NREC programs.

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Authors: C. Thassana, W. Techitdheera

Abstract:

This calculation focus on the effect of exchange interaction J and Coulomb interaction U on spin magnetic moments (ms) of MnO by using the local spin density approximation plus the Coulomb interaction (LSDA+U) method within full potential linear muffin-tin orbital (FP-LMTO). Our calculated results indicated that the spin magnetic moments correlated to J and U. The relevant results exhibited the increasing spin magnetic moments with increasing exchange interaction and Coulomb interaction. Furthermore, equations of spin magnetic moment, which h good correspondence to the experimental data 4.58μB, are defined ms = 0.11J +4.52μB and ms = 0.03U+4.52μB. So, the relation of J and U parameter is obtained, it is obviously, J = -0.249U+1.346 eV.

Keywords: exchange interaction J, the Coulomb interaction U, spin magnetic moment, LSDA+U, MnO.

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Authors: Lai Xuejiang, Huang Li, Yang Yi

Abstract:

To study the potential hazards of the sudden emergency relief of flare stack, the thermal radiation and noise calculation of flare stack is carried out by using Flaresim program 2.0. Thermal radiation and noise analysis should be considered as the sudden emergency relief takes place. According to the Flaresim software simulation results, the thermal radiation and noise meet the requirement.

Keywords: Flare stack, thermal radiation, noise, safety assessment.

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Authors: Maziar Noei

Abstract:

Adsorption of a boron nitride nanotube (BNNT) was examined toward ethylacetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethylacetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si and Al atoms, the adsorption energy of ethylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about - 24.19kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for ethylacetylene and can be used in separation processes ethylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethylacetylene an electrical signal is generating directly and therefore can potentially be used for ethylacetylene sensors.

Keywords: Sensor, Nanotube, DFT, Ethylacetylene.

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Authors: Leyla Safaie Kouchaksaraie

Abstract:

In this project electrical and optical properties of BaZrO3 have been accomplished through the full-potential linear augmented plane wave (FP-LAPW) by applying Wein2k software. In this study band structure, density of state, gap energy, refractive index and optical conduction have been studied. The results of calculations show that BaZrO3 is an insulator with an indirect gap in which 3.2 ev and studied refractive index equal 2.07. These results are in accordance with the ones obtained in experimental researches.

Keywords: Density Functional Theory (DFT), Full PotentialLinearized Augmented Plane Wave (Fp-LAPW), GeneralizedGradient Approximation (GGA), Linearized Augmented Plane Wave(LAPW), Local Density Approximation (LDA)

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