Search results for: ab initio calculation

Authors: Liu Canqi, Zeng Junsheng

Abstract:

This study identifies two typical bottlenecks that occur when a vehicle cannot change lanes: car following and car stopping. The ideas of traffic field and traffic mass are presented in this work. When there are other vehicles in front of the target vehicle within a particular distance, a force is created that affects the target vehicle's driving speed. The characteristics of the driver and the vehicle collectively determine the traffic mass; the driving speed of the vehicle and external variables have no bearing on this. From a physical level, this study examines the vehicle's bottleneck when following a car, identifies the outside factors that have an impact on how it drives, takes into account that the vehicle will transform kinetic energy into potential energy during deceleration, and builds a calculation model for traffic mass. The energy-time conversion coefficient is created from an economic standpoint utilizing the social average wage level and the average cost of motor fuel. Vissim simulation program measures the vehicle's deceleration distance and delays under the Wiedemann car-following model. The difference between the measured value of deceleration delay acquired by simulation and the theoretical value calculated by the model is compared using the conversion calculation model of traffic mass and deceleration delay. The experimental data demonstrate that the model is reliable since the error rate between the theoretical calculation value of the deceleration delay obtained by the model and the measured value of simulation results is less than 10%. The article's conclusion is that the traffic field has an impact on moving cars on the road and that physical and socioeconomic factors should be taken into account while studying vehicle-following behavior. The deceleration delay value of a vehicle's driving and traffic mass have a socioeconomic relationship that can be utilized to calculate the energy-time conversion coefficient when dealing with the bottleneck of cars stopping and starting.

Keywords: traffic field, social economics, traffic mass, bottleneck, deceleration delay

Procedia PDF Downloads 30

Authors: Soo-yeon Seo, Su-jin Jung

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In recent years, the need for remodeling of many apartments built 30 years ago is increasing. Therefore, researches on the structural reinforcement technology of existing apartments have been conducted. On the other hand, there is a growing need for research on the existing underground space expansion technology to expand the parking space required for remodeling. When expanding an existing underground space, for earthworks, an earth retaining wall must be installed between the existing apartment building and it. In order to maximize the possible underground space, it is necessary to minimize the thickness of the portion of earth retaining wall and underground basement wall. In this manner, the calculation procedure is studied for the evaluation of shear strength of the composite basement wall corresponding to shear span-to-depth ratio in this study. As a result, it was shown that the proposed calculation procedure can be used to evaluate the shear strength of the composite basement wall as safe. On the other hand, when shear span-to-depth ratio is small, shear strength is very underestimated.

Keywords: underground space expansion, combined structure, temporary retaining wall, basement wall, shear connectors

Procedia PDF Downloads 117

Authors: Foul Sihem, Chekirine Mamoun, Sidoumou Mohamed

Abstract:

The modified Bethe-Bloch formula depends on several corrective terms; the most important of these is undoubtedly the shell correction, especially for energies of a few MeV/u and whose contribution can exceed 10% of the stopping power. The charge state of the incident ions also influences this latter, particularly heavy ions at intermediates speeds 2Z₁V₀≥V≥V₀Z₁²/³. In the present work, we calculated the shell corrections of the targets ²⁷₁₃Al,⁶³₂₉Cu,¹⁹⁷₇₉Au, the effective charge and the stopping power of the ¹H,⁴He, ⁷Li,¹²C,¹⁶O ions by using the Bethe-Bloch formula at energies ranging from 1 to 100 MeV/ u. The stopping power values of the ¹H,⁴He, ⁷Li,¹²C,¹⁶O ions in the targets ²⁷₁₃Al,⁶³₂₉Cu,¹⁹⁷₇₉Au were compared to those generated by the SRIM- 2013, PSTAR, ASTAR, and MSTAR calculation codes. In this study, we found that the contribution of the shell corrections could reach 13% of stopping power, especially for medium and heavy targets at energies of a few MeV/u.

Keywords: shell correction, stopping power, modified Bethe-Bloch formula, V≥V₀Z₁²/³, ¹H, ⁴He, ⁷Li, ¹²C, ¹⁶O, ²⁷₁₃Al, ⁶³₂₉Cu, ¹⁹⁷₇₉Au

Procedia PDF Downloads 58

Authors: R. Bouhennache, T. Bouden, A. A. Taleb, A. Chaddad

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In this paper we propose a method to map the urban areas. The method uses an arithmetic calculation processed from the land features indexes and Tasseled cap transformation TC of multi spectral Thematic Mapper Landsat TM image. For this purpose the derived indexes image from the original image such SAVI the soil adjusted vegetation index, UI the urban Index, and EBBI the enhanced built up and bareness index were staked to form a new image and the bands were uncorrelated, also the Spectral Angle Mapper (SAM) and Spectral Information Divergence (SID) supervised classification approaches were first applied on the new image TM data using the reference spectra of the spectral library and subsequently the four urban, vegetation, water and soil land cover categories were extracted with their accuracy assessment.The urban features were represented using a logic calculation applied to the brightness, UI-SAVI, NDBI-greenness and EBBI- brightness data sets. The study applied to Blida and mentioned that the urban features can be mapped with an accuracy ranging from 92 % to 95%.

Keywords: EBBI, SAVI, Tasseled Cap Transformation, UI

Procedia PDF Downloads 454

Authors: T. Schmitt, J. Rosin, C. Butenweg

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Seismic design of buried pipeline systems for energy and water supply is not only important for plant and operational safety, but in particular for the maintenance of supply infrastructure after an earthquake. Past earthquakes have shown the vulnerability of pipeline systems. After the Kobe earthquake in Japan in 1995 for instance, in some regions the water supply was interrupted for almost two months. The present paper shows special issues of the seismic wave impacts on buried pipelines, describes calculation methods, proposes approaches and gives calculation examples. Buried pipelines are exposed to different effects of seismic impacts. This paper regards the effects of transient displacement differences and resulting tensions within the pipeline due to the wave propagation of the earthquake. Other effects are permanent displacements due to fault rupture displacements at the surface, soil liquefaction, landslides and seismic soil compaction. The presented model can also be used to calculate fault rupture induced displacements. Based on a three-dimensional Finite Element Model parameter studies are performed to show the influence of several parameters such as incoming wave angle, wave velocity, soil depth and selected displacement time histories. In the computer model, the interaction between the pipeline and the surrounding soil is modeled with non-linear soil springs. A propagating wave is simulated affecting the pipeline punctually independently in time and space. The resulting stresses mainly are caused by displacement differences of neighboring pipeline segments and by soil-structure interaction. The calculation examples focus on pipeline bends as the most critical parts. Special attention is given to the calculation of long-distance heat pipeline systems. Here, in regular distances expansion bends are arranged to ensure movements of the pipeline due to high temperature. Such expansion bends are usually designed with small bending radii, which in the event of an earthquake lead to high bending stresses at the cross-section of the pipeline. Therefore, Karman's elasticity factors, as well as the stress intensity factors for curved pipe sections, must be taken into account. The seismic verification of the pipeline for wave propagation in the soil can be achieved by observing normative strain criteria. Finally, an interpretation of the results and recommendations are given taking into account the most critical parameters.

Keywords: buried pipeline, earthquake, seismic impact, transient displacement

Procedia PDF Downloads 160

Authors: Abdennour Benmakhlouf, Abdelouahab Bentabet

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In this paper, we investigated the athermal pressure behavior of the structural and elastic properties of scheelite BaWO4 phase up to 7 GPa using the ab initio pseudo-potential method. The calculated lattice parameters pressure relation have been compared with the experimental values and found to be in good agreement with these results. Moreover, we present for the first time the investigation of the elastic properties of this compound using the density functional perturbation theory (DFPT). It is shown that this phase is mechanically stable up to 7 GPa after analyzing the calculated elastic constants. Other relevant quantities such as bulk modulus, pressure derivative of bulk modulus, shear modulus; Young’s modulus, Poisson’s ratio, anisotropy factors, Debye temperature and sound velocity have been calculated. The obtained results, which are reported for the first time to the best of the author’s knowledge, can facilitate assessment of possible applications of the title material.

Keywords: pseudo-potential method, pressure, structural and elastic properties, scheelite BaWO4 phase

Procedia PDF Downloads 409

Authors: L. Foudia, K. Haddadi, M. Reffas

Abstract:

First principles study of structural, elastic, electronic and optical properties of the monoclinic perovskite type ScRhO₃ has been reported using the pseudo-potential plane wave method within the local density approximation. The calculated lattice parameters, including the lattice constants and angle β, are in excellent agreement with the available experimental data, which proving the reliability of the chosen theoretical approach. Pressure dependence up to 20 GPa of the single crystal and polycrystalline elastic constants has been investigated in details using the strain-stress approach. The mechanical stability, ductility, average elastic wave velocity, Debye temperature and elastic anisotropy were also assessed. Electronic band structure and density of states (DOS) demonstrated its semiconducting nature showing a direct band gap of 1.38 eV. Furthermore, several optical properties, such as absorption coefficient, reflectivity, refractive index, dielectric function, optical conductivity and electron energy loss function, have been calculated for radiation up to 40 eV.

Keywords: ab-initio, perovskite, DFT, band gap

Procedia PDF Downloads 46

Authors: Yingqian Chen, Sergei Manzhos

Abstract:

Organic electrodes are a way to achieve high rate (high power) and environment-friendly batteries. We present a computational density functional theory study of Li and Na storage in tetracyanoethylene based molecular and crystalline materials. Up to five Li and Na atoms can be stored on TCNE chemisorbed on doped graphene (corresponding to ~1000 mAh/gTCNE), with binding energies stronger than cohesive energies of the Li and Na metals by 1-2 eV. TCNE has been experimentally shown to form a crystalline material with Li with stoichiometry Li-TCNE. We confirm this computationally and also predict that a similar crystal based of Na-TCNE is also stable. These crystalline materials have well defined channels for facile Li or Na ion insertion and diffusion. Specifically, Li and Na binding energies in Li-TCNE and Na-TCNE crystals are about 1.5 eV and stronger than the cohesive energy of Li and Na, respectively. TCNE immobilized on conducting graphene-based substrates and Li/Na-TCNE crystals could therefore become efficient anode materials for organic Li and Na ion batteries, with which it should also be possible to avoid reduction of common battery electrolytes.

Keywords: organic ion batteries, tetracyanoethylene, cohesive energies, electrolytes

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Authors: Muhammad Tarmidzi, Reza M. G. Gani, Andri Luthfi

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The purpose of this study is to identify rock zone containing hydrocarbons with calculating rock property includes volume shale, total porosity, effective porosity and water saturation. Identification method rock property based on GR log, resistivity log, neutron log and density rock. Zoning is based on sequence stratigraphic markers that are sequence boundary (SB), transgressive surface (TS) and flooding surface (FS) which correlating ten well log in blok “M”. The results of sequence stratigraphic correlation consist of eight zone that are two LST zone, three TST zone and three HST zone. The result of rock property calculation in each zone is showing two LST zone containing hydrocarbons. LST-1 zone has average volume shale (Vsh) 25%, average total porosity (PHIT) 14%, average effective porosity (PHIE) 11% and average water saturation 0,83. LST-2 zone has average volume shale (Vsh) 19%, average total porosity (PHIT) 21%, average effective porosity (PHIE) 17% and average water saturation 0,82.

Keywords: hydrocarbons zone, petrophysic, rock property, sequence stratigraphic

Procedia PDF Downloads 279

Authors: R. Chanajaree, D. Luanwiset, K. Pongpratea

Abstract:

Dye removal is an environmental concern because the textile industries have been increasing by world population and industrialization. Adsorption is the technique to find adsorbents to remove dyes from wastewater. This method is low-cost and effective for dye removal. This work tries to develop effective adsorbents using the computational approach because it will be able to predict the possibility of the adsorbents for specific dyes in terms of binding free energies. The computational approach is faster and cheaper than the experimental approach in case of finding the best adsorbents. All starting structures of dyes and adsorbents are optimized by quantum calculation. The complexes between dyes and adsorbents are generated by the docking method. The obtained binding free energies from docking are compared to binding free energies from the experimental data. The calculated energies can be ranked as same as the experimental results. In addition, this work also shows the possible orientation of the complexes. This work used two experimental groups of the complexes of the dyes and adsorbents. In the first group, there are chitosan (adsorbent) and two dyes (reactive red (RR) and direct sun yellow (DY)). In the second group, there are poly(1,2-epoxy-3-phenoxy) propane (PEPP), which is the adsorbent, and 2 dyes of bromocresol green (BCG) and alizarin yellow (AY).

Keywords: dyes removal, binding free energies, quantum calculation, docking

Procedia PDF Downloads 122

Authors: A. Kahil, A. Nekmouche, N. Khelil, I. Hamadou, M. Hamizi, Ne. Hannachi

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The objective of this work is to study the influence of the nonlinear behavior models of the concrete (concrete_BAEL and concrete_UNI) as well as the confinement brought by the transverse reinforcement on the seismic response of reinforced concrete frame (RC/frame). These models as well as the confinement are integrated in the Cast3m finite element calculation code. The consideration of confinement (TAC, taking into account the confinement) provided by the transverse reinforcement and the non-consideration of confinement (without consideration of containment, WCC) in the presence and absence of a vertical load is studied. The application was made on a reinforced concrete frame (RC/frame) with 3 levels and 2 spans. The results show that on the one hand, the concrete_BAEL model slightly underestimates the resistance of the RC/frame in the plastic field, whereas the concrete_uni model presents the best results compared to the simplified model "concrete_BAEL", on the other hand, for the concrete-uni model, taking into account the confinement has no influence on the behavior of the RC/frame under imposed displacement up to a vertical load of 500 KN.

Keywords: reinforced concrete, nonlinear calculation, behavior laws, fiber model confinement, numerical simulation

Procedia PDF Downloads 133

Authors: B. Ghebouli, M. A. Ghebouli, H. Choutri, M. Fatmi, L. Louail

Abstract:

The structural, elastic, electronic and magnetic properties of the diluted magnetic semiconductors MnxCa1-xS in the rock-salt phase have been investigated using first-principles calculations. Features such as lattice constant, bulk modulus, elastic constants, spin-polarized band structure, total and local densities of states have been computed. We predict the values of the exchange constants and the band edge spin splitting of the valence and conduction bands. The hybridization between S-3p and Mn-3d produces small local magnetic moment on the nonmagnetic Ca and S sites. The ferromagnetism is induced due to the exchange splitting of S-3p and Mn-3d hybridized bands. The total magnetic moment per Mn of MnxCa1-xS is 4.4µB and is independent of the Mn concentration. The unfilled Mn -3d levels reduce the local magnetic moment of Mn from its free space charge value of 5µB to 4.4µB due to 3p–3d hybridization.

Keywords: semiconductors, Ab initio calculations, band-structure, magnetic properties

Procedia PDF Downloads 326

Authors: L. Foudia, K. Haddadi, M. Reffas

Abstract:

First principles study of structural, elastic, electronic and optical properties of the monoclinic perovskite type ScRhO₃ has been reported using the pseudo-potential plane wave method within the local density approximation. The calculated lattice parameters, including the lattice constants and angle β are in excellent agreement with the available experimental data, which proving the reliability of the chosen theoretical approach. Pressure dependence up to 20 GPa of the single crystal and polycrystalline elastic constants has been investigated in details using the strain-stress approach. The mechanical stability, ductility, average elastic wave velocity, Debye temperature and elastic anisotropy were also assessed. Electronic band structure and density of states (DOS) demonstrated its semiconducting nature showing a direct band gap of 1.38 eV. Furthermore, several optical properties, such as absorption coefficient, reflectivity, refractive index, dielectric function, optical conductivity and electron energy loss function have been calculated for radiation up to 40 eV.

Keywords: ab-initio, perovskite, DFT, band gap.

Procedia PDF Downloads 45

Authors: Salem El Ashoor, Fathia M. El-Meheishi, Ibtisam M. Diab

Abstract:

Zirconium diammin and triammin complexes can be possess biological activities, these complexes were synthesized via the reaction equimolar quantity of (1:10-phenanthroline){NC3H3(C6H2)NC3H3} (L1) or 4-4-amino phenazone {ONC6H5(NH)CH(NH2} (L2) or diphenyl carbizon {HNNCO(NH)2(C6H5)} (L3) with Zirconium Salt {ZrOCl2} in ratio (1:1) to form complexes [{NC3H3(C6H2)NC3H3}ZrOCl2}] [ZrOCl2L1], [{(O2NC6H4(NH)(NH2)}ZrOCl2] [ZrOCl2L2] and [{HNNCO(NH)2(C6H5)ZrOCl2}] [ZrOCl2L3] respectively. The characterization of these complexes were follow by using Fourier Transform Infrared (FT-IR) and UV-Visible spectroscopy. Also a variable temperature study of these complexes has been followed by using UV-Visible spectroscopy to follow electronic transform behaviors under temperature control also DFT study calculation was follow these complexes via the information from FT-IR and UV-Visible spectroscopy. A coordination number of these complexes of types five and six of the geometry can be suggested. These complexes were found to shown deferent inhibition to the growth of bacterial strains of Bacillus spp & Klebsiella spp & E.coli & proteus spp & pseudomona spp) while all complexes were in deferent's concentration (0.001, 0.2 and 1M) and the result as evidenced from the presence. For better understanding these complexes were examined by using Density functional theory (DFT) calculation.

Keywords: (1:10-phenanthroline) (L1), 4-4-amino phenazone (L2), diphenyl carbizon (L3), DFT study, antibacterial

Procedia PDF Downloads 387

Authors: Abdelrahim Hamadelnil

Abstract:

Padeye design and analysis plays important roles during the lifting, load out and installation of heavy structures. This paper explains the disadvantages of limiting the effective thickness of the cheek plate to 75% of the main plate thickness. In addition, a sensitivity study about the impact of the out of plane force on the padeye design is discussed. This study also explains the fabrication requirements to ensure that the designed strength is achieved. The objective of this study is to elaborate and discuss the philosophy of padeye design and to propose the suitable effective cheek plate thickness to be considered in the analysis of padeye. A finite element analysis using London University Structure Analysis System (LUSAS), is conducted and compared with the hand calculation. The benefits and advantage of using FE analysis is addressed in this paper. At the end of this paper, a guideline elaborating the philosophy of the design of the padeye is developed and the suitable effective thickness of cheek plate to be considered in the design is recommended. In addition, a comparison between the finite element result and the hand calculation using beam theory is discussed as well.

Keywords: cheek plate, effective thickness, out of plane force, Padeye

Procedia PDF Downloads 288

Authors: Md. Moinul Islam, N. M. Golam Zakaria

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Seakeeping analysis of catamaran vessels in the earlier stages of design has become an important issue as it dictates the seakeeping characteristics, and it ensures safe navigation during the voyage. In the present paper, a 3D numerical method for the seakeeping prediction of catamaran vessel is presented using the 3D Green Function method. Both steady and unsteady potential flow problem is dealt with here. Using 3D linearized potential theory, the dynamic wave loads and the subsequent response of the vessel is computed. For validation of the numerical procedure catamaran vessel composed of twin, Wigley form demi-hull is used. The results of the present calculation are compared with the available experimental data and also with other calculations. The numerical procedure is also carried out for NPL-based round bilge catamaran, and hydrodynamic coefficients along with heave and pitch motion responses are presented for various Froude number. The results obtained by the present numerical method are found to be in fairly good agreement with the available data. This can be used as a design tool for predicting the seakeeping behavior of catamaran ships in waves.

Keywords: catamaran, hydrodynamic coefficients , motion response, 3D green function

Procedia PDF Downloads 185

Authors: M. Khalfa, H. Khachai, F. Chiker, K. Bougherara, R. Khenata, G. Murtaza, M. Harmel

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A theoretical study of structural, elastic, electronic and thermodynamic properties of Fe2VX, (with X = Al and Ga), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals method. For exchange and correlation potential we used both generalized-gradient approximation (GGA) and local-density approximation (LDA). Our calculated ground state properties like as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA approximation, and these results agree very well with the available experimental and theoretical data. Further, prediction of the thermal effects on some macroscopic properties of Fe2VAl and Fe2VGa are given in this paper using the quasi-harmonic Debye model in which the lattice vibrations are taken into account. We have obtained successfully the variations of the primitive cell volume, volume expansion coefficient, heat capacities and Debye temperature with pressure and temperature in the ranges of 0–40 GPa and 0–1500 K.

Keywords: full Heusler, FP-LAPW, electronic properties, thermal properties

Procedia PDF Downloads 459

Authors: Jelena Vucicevic

Abstract:

Reliability analysis represents a very important task in different areas of work. In any industry, this is crucial for maintenance, efficiency, safety and monetary costs. There are ways to calculate reliability, unreliability, failure density and failure rate. This paper will try to introduce another way of calculating reliability by using R statistical software. R is a free software environment for statistical computing and graphics. It compiles and runs on a wide variety of UNIX platforms, Windows and MacOS. The R programming environment is a widely used open source system for statistical analysis and statistical programming. It includes thousands of functions for the implementation of both standard and new statistical methods. R does not limit user only to operation related only to these functions. This program has many benefits over other similar programs: it is free and, as an open source, constantly updated; it has built-in help system; the R language is easy to extend with user-written functions. The significance of the work is calculation of time to failure or reliability in a new way, using statistic. Another advantage of this calculation is that there is no need for technical details and it can be implemented in any part for which we need to know time to fail in order to have appropriate maintenance, but also to maximize usage and minimize costs. In this case, calculations have been made on diesel generator fans but the same principle can be applied to any other part. The data for this paper came from a field engineering study of the time to failure of diesel generator fans. The ultimate goal was to decide whether or not to replace the working fans with a higher quality fan to prevent future failures. Seventy generators were studied. For each one, the number of hours of running time from its first being put into service until fan failure or until the end of the study (whichever came first) was recorded. Dataset consists of two variables: hours and status. Hours show the time of each fan working and status shows the event: 1- failed, 0- censored data. Censored data represent cases when we cannot track the specific case, so it could fail or success. Gaining the result by using R was easy and quick. The program will take into consideration censored data and include this into the results. This is not so easy in hand calculation. For the purpose of the paper results from R program have been compared to hand calculations in two different cases: censored data taken as a failure and censored data taken as a success. In all three cases, results are significantly different. If user decides to use the R for further calculations, it will give more precise results with work on censored data than the hand calculation.

Keywords: censored data, R statistical software, reliability analysis, time to failure

Procedia PDF Downloads 376

Authors: Alesandro Romero, Inaki Maulida Hakim

Abstract:

This research was conducted in an automotive company in Indonesia to overcome the problem of high logistics cost. The problem causes high of additional truck delivery. From the breakdown of the problem, chosen one route, which has the highest gap value, namely for RE-04. Research methodology will be started from calculating the ideal condition, making simulation, calculating the ideal logistic cost, and proposing an improvement. From the calculation of the ideal condition, box arrangement was done on the truck; the average efficiency was 97,4 % with three trucks delivery per day. Route simulation making uses Tecnomatix Plant Simulation software as a visualization for the company about how the system is occurred on route RE-04 in ideal condition. Furthermore, from the calculation of logistics cost of the ideal condition, it brings savings of Rp53.011.800,00 in a month. The last step is proposing improvements on the area of route RE-04. The route arrangement is done by Saving Method and sequence of each supplier with the Nearest Neighbor. The results of the proposed improvements are three new route groups, where was expected to decrease logistics cost Rp3.966.559,40 per day, and increase the average of the truck efficiency 8,78% per day.

Keywords: efficiency, logistic cost, milkrun, saving methode, simulation

Procedia PDF Downloads 416

Authors: Manish Saha, Manish Kumar Niranjan, Saket Asthana

Abstract:

The K₀.₅Na₀.₅NbO₃ (KNN) system has emerged as one of the most promising lead-free piezoelectric over the years. In this work, we perform a comprehensive investigation of electronic structure, lattice dynamics and dielectric/ferroelectric properties of the room temperature phase of KNN by combining ab-initio DFT-based theoretical analysis and experimental characterization. We assign the symmetry labels to KNN vibrational modes and obtain ab-initio polarized Raman spectra, Infrared (IR) reflectivity, Born-effective charge tensors, oscillator strengths etc. The computed Raman spectrum is found to agree well with the experimental spectrum. In particular, the results suggest that the mode in the range ~840-870 cm-¹ reported in the experimental studies is longitudinal optical (LO) with A_1 symmetry. The Raman mode intensities are calculated for different light polarization set-ups, which suggests the observation of different symmetry modes in different polarization set-ups. The electronic structure of KNN is investigated, and an optical absorption spectrum is obtained. Further, the performances of DFT semi-local, metal-GGA and hybrid exchange-correlations (XC) functionals, in the estimation of KNN band gaps are investigated. The KNN bandgap computed using GGA-1/2 and HSE06 hybrid functional schemes are found to be in excellant agreement with the experimental value. The COHP, electron localization function and Bader charge analysis is also performed to deduce the nature of chemical bonding in the KNN. The solid-state reaction and hydrothermal methods are used to prepare the KNN ceramics, and the effects of grain size on the physical characteristics these ceramics are examined. A comprehensive study on the impact of different synthesis techniques on the structural, electrical, and photocatalytic properties of ferroelectric ceramics KNN. The KNN-S prepared by solid-state method have significantly larger grain size as compared to that for KNN-H prepared by hydrothermal method. Furthermore, the KNN-S is found to exhibit higher dielectric, piezoelectric and ferroelectric properties as compared to KNN-H. On the other hand, the increased photocatalytic activity is observed in KNN-H as compared to KNN-S. As compared to the hydrothermal synthesis, the solid-state synthesis causes an increase in the relative dielectric permittivity (ε^') from 2394 to 3286, remnant polarization (P_r) from 15.38 to 20.41 μC/cm^², planer electromechanical coupling factor (k_p) from 0.19 to 0.28 and piezoelectric coefficient (d_33) from 88 to 125 pC/N. The KNN-S ceramics are also found to have a lower leakage current density, and higher grain resistance than KNN-H ceramic. The enhanced photocatalytic activity of KNN-H is attributed to relatively smaller particle sizes. The KNN-S and KNN-H samples are found to have degradation efficiencies of RhB solution of 20% and 65%, respectively. The experimental study highlights the importance of synthesis methods and how these can be exploited to tailor the dielectric, piezoelectric and photocatalytic properties of KNN. Overall, our study provides several bench-mark important results on KNN that have not been reported so far.

Keywords: lead-free piezoelectric, Raman intensity spectrum, electronic structure, first-principles calculations, solid state synthesis, photocatalysis, hydrothermal synthesis

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Authors: S. Jursová, P. Pustějovská, S. Brožová, J. Bilík

Abstract:

The paper deals with possibilities of interpretation of iron ore reducibility tests. It presents a mathematical model developed at Centre ENET, VŠB–Technical University of Ostrava, Czech Republic for an evaluation of metallurgical material of blast furnace feedstock such as iron ore, sinter or pellets. According to the data from the test, the model predicts its usage in blast furnace technology and its effects on production parameters of shaft aggregate. At the beginning, the paper sums up the general concept and experience in mathematical modelling of iron ore reduction. It presents basic equation for the calculation and the main parts of the developed model. In the experimental part, there is an example of usage of the mathematical model. The paper describes the usage of data for some predictive calculation. There are presented material, method of carried test of iron ore reducibility. Then there are graphically interpreted effects of used material on carbon consumption, rate of direct reduction and the whole reduction process.

Keywords: blast furnace technology, iron ore reduction, mathematical model, prediction of iron ore reduction

Procedia PDF Downloads 648

Authors: P. Neeraj, Anurag Sharma, Harsukhpreet Singh

Abstract:

In current years, Brain-Computer Interface (BCI) scheme based on steady-state Visual Evoked Potential (SSVEP) have earned much consideration. This study tries to evolve an SSVEP based BCI scheme that can regulate any gadget mock-up in two unique positions ON and OFF. In this paper, two distinctive gleam frequencies in low-frequency part were utilized to evoke the SSVEPs and were shown on a Liquid Crystal Display (LCD) screen utilizing Lab View. Two stimuli shading, Yellow, and Blue were utilized to prepare the system in SSVEPs. The Electroencephalogram (EEG) signals recorded from the occipital part. Elements of the brain were separated by utilizing discrete wavelet Transform. A prominent system for multilayer system diverse Neural Network Algorithm (NNA), is utilized to characterize SSVEP signals. During training of the network with diverse calculation Regression plot results demonstrated that when Levenberg-Marquardt preparing calculation was utilized the exactness turns out to be 93.9%, which is superior to another training algorithm.

Keywords: brain computer interface, electroencephalography, steady-state visual evoked potential, wavelet transform, neural network

Procedia PDF Downloads 312

Authors: Biji Jacob

Abstract:

Vector quantization algorithm which uses minimum distance calculation for codebook generation, a time consuming calculation performed on each pixel values leads to computation complexity. The codebook is updated by comparing the distance of each vector to their centroid vector and measure for their closeness. In this paper vector quantization is modified based on vector difference algorithm for image enhancement purpose. In the proposed scheme, vector differences between the vectors are considered as the new generation vectors or new codebook vectors. The codebook is updated by comparing the new generation vector with a threshold value having minimum error with the parent vector. The minimum error decides the fitness of each newly generated vector. Thus the codebook is generated in an adaptive manner and the fitness value is determined for the suppression of the degraded portion of the image and thereby leads to the enhancement of the image through the adaptive searching capability of the vector quantization through vector difference algorithm. Experimental results shows that the vector difference scheme efficiently modifies the vector quantization algorithm for enhancing the image with peak signal to noise ratio (PSNR), mean square error (MSE), Euclidean distance (E_dist) as the performance parameters.

Keywords: codebook, image enhancement, vector difference, vector quantization

Procedia PDF Downloads 235

Authors: Can Zhang, Qun Li, Yonglin Lei, Zhi Zhu, Dong Guo

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Aiming at the problem of factor screen in distributed collaborative navigation of dense UAV swarm, an efficient distributed collaborative navigation factor screen method is proposed. The method considered the balance between computing load and positioning accuracy. The proposed algorithm utilized the factor graph model to implement a distributed collaborative navigation algorithm. The GNSS information of the UAV itself and the ranging information between the UAVs are used as the positioning factors. In this distributed scheme, a local factor graph is established for each UAV. The positioning factors of nodes with good geometric position distribution and small variance are selected to participate in the navigation calculation. To demonstrate and verify the proposed methods, the simulation and experiments in different scenarios are performed in this research. Simulation results show that the proposed scheme achieves a good balance between the computing load and positioning accuracy in the distributed cooperative navigation calculation of UAV swarm. This proposed algorithm has important theoretical and practical value for both industry and academic areas.

Keywords: screen method, cooperative positioning system, UAV swarm, factor graph, cooperative navigation

Procedia PDF Downloads 48

Authors: V. Fuis, P. Janicek, T. Navrat

Abstract:

The global solved problem is the calculation of the parameters of ceramic material from a set of destruction tests of ceramic heads of total hip joint endoprosthesis. The standard way of calculation of the material parameters consists in carrying out a set of 3 or 4 point bending tests of specimens cut out from parts of the ceramic material to be analysed. In case of ceramic heads, it is not possible to cut out specimens of required dimensions because the heads are too small (if the cut out specimens were smaller than the normalized ones, the material parameters derived from them would exhibit higher strength values than those which the given ceramic material really has). A special destruction device for heads destruction was designed and the solved local problem is the modification of this destructive device based on the analysis of tensile stress in the head for two different values of the depth of the conical hole in the head. The goal of device modification is a shift of the location with extreme value of 1 max from the region of head’s hole bottom to its opening. This modification will increase the credibility of the obtained material properties of bio ceramics, which will be determined from a set of head destructions using the Weibull weakest link theory.

Keywords: ceramic heads, depth of the conical hole, destruction test, material parameters, principal stress, total hip joint endoprosthesis

Procedia PDF Downloads 389

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

Abstract:

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

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

Procedia PDF Downloads 352

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

Abstract:

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

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

Procedia PDF Downloads 324

Authors: Bong Jae Lee, Jeong Il Lee, Hyo Su Kim

Abstract:

Both developed and developing countries have adopted the decision to join the Paris agreement to reduce greenhouse gas (GHG) emissions at the Conference of the Parties (COP) 21 meeting in Paris. As a result, the developed and developing countries have to submit the Intended Nationally Determined Contributions (INDC) by 2020, and each country will be assessed for their performance in reducing GHG. After that, they shall propose a reduction target which is higher than the previous target every five years. Therefore, an accurate method for calculating greenhouse gas emissions is essential to be presented as a rational for implementing GHG reduction measures based on the reduction targets. Non-CO2 GHGs (CF4, NF3, N2O, SF6 and so on) are being widely used in fabrication process of semiconductor manufacturing, and etching/deposition process of display manufacturing process. The Global Warming Potential (GWP) value of Non-CO2 is much higher than CO2, which means it will have greater effect on a global warming than CO2. Therefore, GHG calculation methods of the electronics industry are provided by Intergovernmental Panel on climate change (IPCC) and U.S. Environmental Protection Agency (EPA), and it will be discussed at ISO/TC 146 meeting. As discussed earlier, being precise and accurate in calculating Non-CO2 GHG is becoming more important. Thus this study aims to discuss the implications of the calculating methods through comparing the methods of IPCC and EPA. As a conclusion, after analyzing the methods of IPCC & EPA, the method of EPA is more detailed and it also provides the calculation for N2O. In case of the default emission factor (by IPCC & EPA), IPCC provides more conservative results compared to that of EPA; The factor of IPCC was developed for calculating a national GHG emission, while the factor of EPA was specifically developed for the U.S. which means it must have been developed to address the environmental issue of the US. The semiconductor factory ‘A’ measured F gas according to the EPA Destruction and Removal Efficiency (DRE) protocol and estimated their own DRE, and it was observed that their emission factor shows higher DRE compared to default DRE factor of IPCC and EPA Therefore, each country can improve their GHG emission calculation by developing its own emission factor (if possible) at the time of reporting Nationally Determined Contributions (NDC). Acknowledgements: This work was supported by the Korea Evaluation Institute of Industrial Technology (No. 10053589).

Keywords: non-CO2 GHG, GHG emission, electronics industry, measuring method

Procedia PDF Downloads 260

Authors: Ankita Jadon, Sidi Souvi, Nathalie Girault, Denis Petitprez

Abstract:

Safety requirements for Generation IV nuclear reactor designs, especially the new generation sodium-cooled fast reactors (SFR) require a risk-informed approach to model severe accidents (SA) and their consequences in case of outside release. In SFRs, aerosols are produced during a core disruptive accident when primary system sodium is ejected into the containment and burn in contact with the air; producing sodium aerosols. One of the key aspects of safety evaluation is the in-containment sodium aerosol behavior and their interaction with fission products. The study of the effects of sodium fires is essential for safety evaluation as the fire can both thermally damage the containment vessel and cause an overpressurization risk. Besides, during the fire, airborne fission product first dissolved in the primary sodium can be aerosolized or, as it can be the case for fission products, released under the gaseous form. The objective of this work is to study the interactions between sodium aerosols and fission products (Iodine, toxic and volatile, being the primary concern). Sodium fires resulting from an SA would produce aerosols consisting of sodium peroxides, hydroxides, carbonates, and bicarbonates. In addition to being toxic (in oxide form), this aerosol will then become radioactive. If such aerosols are leaked into the environment, they can pose a danger to the ecosystem. Depending on the chemical affinity of these chemical forms with fission products, the radiological consequences of an SA leading to containment leak tightness loss will also be affected. This work is split into two phases. Firstly, a method to theoretically understand the kinetics and thermodynamics of the heterogeneous reaction between sodium aerosols and fission products: I2 and HI are proposed. Ab-initio, density functional theory (DFT) calculations using Vienna ab-initio simulation package are carried out to develop an understanding of the surfaces of sodium carbonate (Na2CO3) aerosols and hence provide insight on its affinity towards iodine species. A comprehensive study of I2 and HI adsorption, as well as bicarbonate formation on the calculated lowest energy surface of Na2CO3, was performed which provided adsorption energies and description of the optimized configuration of adsorbate on the stable surface. Secondly, the heterogeneous reaction between (I2)g and Na2CO3 aerosols were investigated experimentally. To study this, (I2)g was generated by heating a permeation tube containing solid I2, and, passing it through a reaction chamber containing Na2CO3 aerosol deposit. The concentration of iodine was then measured at the exit of the reaction chamber. Preliminary observations indicate that there is an effective uptake of (I2)g on Na2CO3 surface, as suggested by our theoretical chemistry calculations. This work is the first step in addressing the gaps in knowledge of in-containment and atmospheric source term which are essential aspects of safety evaluation of SFR SA. In particular, this study is aimed to determine and characterize the radiological and chemical source term. These results will then provide useful insights for the developments of new models to be implemented in integrated computer simulation tool to analyze and evaluate SFR safety designs.

Keywords: iodine adsorption, sodium aerosols, sodium cooled reactor, DFT calculations, sodium carbonate

Procedia PDF Downloads 189

Authors: Cuong V Nguyen, Ralph Horne, John Fien, France Cheong

Abstract:

Social vulnerability to climate change is increasingly being acknowledged, and proposals to measure and manage it are emerging. Building upon this work, this paper proposes an approach to social vulnerability assessment using a new mechanism to aggregate and account for causal relationships among components of a Social Vulnerability Index (SVI). To operationalize this index, the authors propose a means to develop an appropriate primary dataset, through application of a specifically-designed household survey questionnaire. The data collection and analysis, including calibration and calculation of the SVI is demonstrated through application in case study city in central coastal Vietnam. The calculation of SVI at the fine-grained local neighbourhood scale provides high resolution in vulnerability assessment, and also obviates the need for secondary data, which may be unavailable or problematic, particularly at the local scale in developing countries. The SVI household survey is underpinned by the results of a Delphi survey, an in-depth interview and focus group discussions with local environmental professionals and community members. The research reveals inherent limitations of existing SVIs but also indicates the potential for their use in assessing social vulnerability and making decisions associated with responding to climate change at the local scale.

Keywords: climate change, local scale, social vulnerability, social vulnerability index

Procedia PDF Downloads 400