Search results for: thermomechanical coupled calculations

Authors: Walid K. M. Bani Salameh, Hesham Ahmad, Mohammad Al-Shannag

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In Jordan having deficit atmospheric precipitation, an increase in water demand during summer months . Jordan can be regarded with a relatively high potential for waste water recycling and reuse. The main purpose of this paper was to investigate the removal of Total suspended solids (TSS) and chemical oxygen demand (COD) for olive mill waste water (OMW) by the electrocoagulation (EC) process. In the combination of electrocoagulation by using coupled iron–aluminum electrodes the optimum working pH was found to be in range 6. The efficiency of the electrocoagulation process allowed removal of TSS and COD about 82.5% and 47.5% respectively at 45 mA/cm2 after 70 minutes by using coupled iron–aluminum electrodes. These results showed that the optimum TSS and COD removal was obtained at the optimum experimental parameters such as current density, pH, and reaction time.

Keywords: olive mill wastewater, electrode, electrocoagulation (EC), TSS, COD

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Authors: Hadi Shamoradifar, Behzad Teimuri, Parviz Parvaresh, Saeed Mohammadi

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One of the experimental facilities of the heavy water research reactor is the central test loop (C.T.L). It is located along the central axial line of the vessel, and therefore will highly affect the neutronic parameters of the reactor, so from the neutronics point of view, C.T.L is the most important facility. It is mainly designed for fuel testing, thought other applications such as radioisotope production and neutron activation, can be imagine for it. All of the simulations were performed by MCNPX2.6. As a first step towards C.T.L analysis, the effect of D2O-filled, H2O-filled, and He-filled C.T.L on the effective multiplication factor (Keff.), have been evaluated. According to results, H2O-filled C.T.L has a higher thermal neutron, while He-filled C.T.L includes more resonance neutrons. In the next step thermal and total axial neutron fluxes, were calculated and used as the comparison parameters. The core without C.T.L (C.T.L replaced by heavy water) is selected as the reference case, and the effect of all other cases is calculated according to that.

Keywords: heavy water reactor, neutronic calculations, central test loop, neutron activation

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Authors: D. K. Maurya, S. M. Saini

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We investigate theoretically the electronic and optical properties of YNi₄Si-type HoNi₄Si compound from first principle calculations. Calculations are performed using full-potential augmented plane wave (FPLAPW) method in the frame work of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Analysis of the calculated band structure of HoNi₄Si compound demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from -5.0 eV to the Fermi level while the Ho-f states peak stands tall in comparison to the small contributions made by the Ni-d and Ho-d states above Fermi level, which is consistent with experiment, in HoNi4Si compound. Our calculated optical conductivity compares well with the experimental data and the results are analyzed in the light of band to band transitions.

Keywords: electronic properties, density of states, optical properties, LSDA+U approximation, YNi₄Si-type HoNi4Si compound

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Authors: Ahmed H. Amer, A. Amar, Sh. Hamada, I. I. Bondouk, F. A. El-Hussiny

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Elastic scattering of α-particles from 9Be and 11B nuclei at different alpha energies have been analyzed. Optical model parameters (OMPs) of α-particles elastic scattering by these nuclei at different energies have been obtained. In the present calculations, the real part of the optical potential are derived by folding of nucleon-nucleon (NN) interaction into nuclear matter density distribution of the projectile and target nuclei using computer code FRESCO. A density-dependent version of the M3Y interaction (CDM3Y6), which is based on the G-matrix elements of the Paris NN potential, has been used. Volumetric integrals of the real and imaginary potential depth (JR, JW) have been calculated and found to be energy dependent. Good agreement between the experimental data and the theoretical predictions in the whole angular range. In double folding (DF) calculations, the obtained normalization coefficient Nr is in the range 0.70–1.32.

Keywords: elastic scattering, optical model, double folding model, density distribution

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Authors: Akash K. Walunj, Dipendu Bhunia, Samarth Gupta, Prabhat Gupta

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Coupled shear walls consist of two shear walls connected intermittently by beams along the height. The behavior of coupled shear walls is mainly governed by the coupling beams. The coupling beams are designed for ductile inelastic behavior in order to dissipate energy. The base of the shear walls may be designed for elastic or ductile inelastic behavior. The amount of energy dissipation depends on the yield moment capacity and plastic rotation capacity of the coupling beams. In this paper, an analytical model of coupling beam was developed to calculate the rotations and moment capacities of coupling beam with conventional reinforcement.

Keywords: design studies, computational model(s), case study/studies, modelling, coupling beam

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Authors: M. Mosaad, J. H. Almutairi, A. S. Almutairi

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In this paper, saturated-vapour film condensation on a vertical wall with the backside cooled by forced convection is analyzed as a conjugate problem. In the analysis, the temperature and heat flux at the wall sides are assumed unknown and determined from the solution. The model is presented in a dimensionless form to take a broad view of the solution. The dimensionless variables controlling this coupled heat transfer process are discovered from the analysis. These variables explain the relative impact of the interactive heat transfer mechanisms of forced convection and film condensation. The study shows that the conjugate treatment of film condensation process yields results different from that predicted by a non-conjugate Nusselt-type solution, wherein the effect of the cooling fluid is neglected.

Keywords: film condensation, forced convection, coupled heat transfer, analytical modelling

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Authors: P. G. Siddheshwar, R. K. Vanishree, C. Kanchana

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A local nonlinear stability analysis using a eight-mode expansion is performed in arriving at the coupled amplitude equations for Rayleigh-Bénard-Brinkman convection (RBBC) in the presence of LTNE effects. Streamlines and isotherms are obtained in the two-dimensional unsteady finite-amplitude convection regime. The parameters’ influence on heat transport is found to be more pronounced at small time than at long times. Results of the Rayleigh-Bénard convection is obtained as a particular case of the present study. Additional modes are shown not to significantly influence the heat transport thus leading us to infer that five minimal modes are sufficient to make a study of RBBC. The present problem that uses rolls as a pattern of manifestation of instability is a needed first step in the direction of making a very general non-local study of two-dimensional unsteady convection. The results may be useful in determining the preferred range of parameters’ values while making rheometric measurements in fluids to ascertain fluid properties such as viscosity. The results of LTE are obtained as a limiting case of the results of LTNE obtained in the paper.

Keywords: coupled Ginzburg–Landau model, local thermal non-equilibrium (LTNE), local thermal equilibrium (LTE), Rayleigh–Bénard-Brinkman convection

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Authors: Béla Kovács, Éva Bódi, Farzaneh Garousi, Szilvia Várallyay, Áron Soós, Xénia Vágó, Dávid Andrási

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In agriculture for analysis of elements in different food and food raw materials, moreover environmental samples generally flame atomic absorption spectrometers (FAAS), graphite furnace atomic absorption spectrometers (GF-AAS), inductively coupled plasma optical emission spectrometers (ICP-OES) and inductively coupled plasma mass spectrometers (ICP-MS) are routinely applied. An inductively coupled plasma mass spectrometer (ICP-MS) is capable for analysis of 70-80 elements in multielemental mode, from 1-5 cm3 volume of a sample, moreover the detection limits of elements are in µg/kg-ng/kg (ppb-ppt) concentration range. All the analytical instruments have different physical and chemical interfering effects analysing the above types of samples. The smaller the concentration of an analyte and the larger the concentration of the matrix the larger the interfering effects. Nowadays there is very important to analyse growingly smaller concentrations of elements. From the above analytical instruments generally the inductively coupled plasma mass spectrometer is capable of analysing the smallest concentration of elements. The applied ICP-MS instrument has Collision Cell Technology (CCT) also. Using CCT mode certain elements have better (smaller) detection limits with 1-3 magnitudes comparing to a normal ICP-MS analytical method. The CCT mode has better detection limits mainly for analysis of selenium, arsenic, germanium, vanadium and chromium. To elaborate an analytical method for trace elements with an inductively coupled plasma mass spectrometer the most important interfering effects (problems) were evaluated: 1) Physical interferences; 2) Spectral interferences (elemental and molecular isobaric); 3) Effect of easily ionisable elements; 4) Memory interferences. Analysing food and food raw materials, moreover environmental samples an other (new) interfering effect emerged in ICP-MS, namely the effect of various matrixes having different evaporation and nebulization effectiveness, moreover having different quantity of carbon content of food and food raw materials, moreover environmental samples. In our research work the effect of different water-soluble compounds furthermore the effect of various quantity of carbon content (as sample matrix) were examined on changes of intensity of the applied elements. So finally we could find “opportunities” to decrease or eliminate the error of the analyses of applied elements (Cr, Co, Ni, Cu, Zn, Ge, As, Se, Mo, Cd, Sn, Sb, Te, Hg, Pb, Bi). To analyse these elements in the above samples, the most appropriate inductively coupled plasma mass spectrometer is a quadrupole instrument applying a collision cell technique (CCT). The extent of interfering effect of carbon content depends on the type of compounds. The carbon content significantly affects the measured concentration (intensities) of the above elements, which can be corrected using different internal standards.

Keywords: elements, environmental and food samples, ICP-MS, interference effects

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Authors: Raoudha Chaabane, Faouzi Askri, Sassi Ben Nasrallah

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A new numerical algorithm is developed to solve coupled convection-radiation heat transfer in a two dimensional enclosure. Radiative heat transfer in participating medium has been carried out using the control volume finite element method (CVFEM). The radiative transfer equations (RTE) are formulated for absorbing, emitting and scattering medium. The density, velocity and temperature fields are calculated using the two double population lattice Boltzmann equation (LBE). In order to test the efficiency of the developed method the Rayleigh Benard convection with and without radiative heat transfer is analyzed. The obtained results are validated against available works in literature and the proposed method is found to be efficient, accurate and numerically stable.

Keywords: participating media, LBM, CVFEM- radiation coupled with convection

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Authors: Mohammadreza Akbari, Sara Akbari, Davood Domiri Ganji, Pooya Solimani, Reza Khalili

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As all experts know most of engineering system behavior in practical are nonlinear process (especially heat, fluid and mass, etc.) and analytical solving (no numeric) these problems are difficult, complex and sometimes impossible like (fluids and gas wave, these problems can't solve with numeric method, because of no have boundary condition) accordingly in this symposium we are going to exposure a innovative approach which we have named it Akbari-Ganji's Method or AGM in engineering, that can solve sets of coupled nonlinear differential equations (ODE, PDE) with high accuracy and simple solution and so this issue will be emerged after comparing the achieved solutions by Numerical method (Runge-Kutte 4th) and so compare to other methods such as HPM, ADM,… and exact solutions. Eventually, AGM method will be proved that could be created huge evolution for researchers, professors and students (engineering and basic science) in whole over the world, because of AGM coding system, so by using this software we can analytically solve all complicated linear and nonlinear differential equations, with help of that there is no difficulty for solving nonlinear differential equations(ODE and PDE). In this paper, we investigate and solve 4 types of the nonlinear differential equation with AGM method : 1-Heat and fluid, 2-Unsteady state of nonlinear partial differential, 3-Coupled nonlinear partial differential in wave equation, and 4-Nonlinear integro-differential equation.

Keywords: new method AGM, sets of coupled nonlinear equations at engineering field, waves equations, integro-differential, fluid and thermal

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Authors: Young-Hun Lee, Tae-Gwan Kim, Jong-Kyu Kim, Young-Chul Park

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In this study, Spring safety valve Heat - structure coupled analysis was carried out. Full analysis procedure and performing thermal analysis at a maximum temperature, them to the results obtained through to give an additional load and the pressure on the valve interior, and Disc holder Heat-Coupled structure Analysis was carried out. Modeled using a 3D design program Solidworks, For the modeling of the safety valve was used 3D finite element analysis program ANSYS. The final result to be obtained through the Analysis examined the stability of the maximum displacement and the maximum stress to the valve internal components occurring in the high-pressure conditions.

Keywords: finite element method, spring safety valve, gap, stress, strain, deformation

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Authors: K. Sahithya, I. Balasundar, Pritapant, T. Raghua

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Ni-based superalloy with a nominal composition Ni-14% Cr-11% Co-5.8% Mo-2.4% Ti-2.4% Nb-2.8% Al-0.26 % Fe-0.032% Si-0.069% C (all in wt %) is used as turbine discs in a variety of aero engines. Like any other superalloy, the primary processing of the as-cast superalloy poses a major challenge due to its complex alloy chemistry. The challenge was circumvented by characterizing the different phases present in the material, optimizing the homogenization treatment, identifying a suitable thermomechanical processing window using dynamic materials modeling. The as-cast material was subjected to homogenization at 1200°C for a soaking period of 8 hours and quenched using different media. Water quenching (WQ) after homogenization resulted in very fine spherical γꞌ precipitates of sizes 30-50 nm, whereas furnace cooling (FC) after homogenization resulted in bimodal distribution of precipitates (primary gamma prime of size 300nm and secondary gamma prime of size 5-10 nm). MC type primary carbides that are stable till the melting point of the material were found in both WQ and FC samples. Deformation behaviour of both the materials below (1000-1100°C) and above gamma prime solvus (1100-1175°C) was evaluated by subjecting the material to series of compression tests at different constant true strain rates (0.0001/sec-1/sec). An in-detail examination of the precipitate dislocation interaction mechanisms carried out using TEM revealed precipitate shearing and Orowan looping as the mechanisms governing deformation in WQ and FC, respectively. Incoherent/semi coherent gamma prime precipitates in the case of FC material facilitates better workability of the material, whereas the coherent precipitates in WQ material contributed to higher resistance to deformation of the material. Both the materials exhibited discontinuous dynamic recrystallization (DDRX) above gamma prime solvus temperature. The recrystallization kinetics was slower in the case of WQ material. Very fine grain boundary carbides ( ≤ 300 nm) retarded the recrystallisation kinetics in WQ. Coarse carbides (1-5 µm) facilitate particle stimulated nucleation in FC material. The FC material was cogged (primary hot working) 1120˚C, 0.03/sec resulting in significant grain refinement, i.e., from 3000 μm to 100 μm. The primary processed material was subjected to intensive thermomechanical deformation subsequently by reducing the temperature by 50˚C in each processing step with intermittent heterogenization treatment at selected temperatures aimed at simultaneous coarsening of the gamma prime precipitates and refinement of the gamma matrix grains. The heterogeneous annealing treatment carried out, resulted in gamma grains of 10 μm and gamma prime precipitates of 1-2 μm. Further thermo mechanical processing of the material was carried out at 1025˚C to increase the homogeneity of the obtained micro-duplex structure.

Keywords: superalloys, dynamic material modeling, nickel alloys, dynamic recrystallization, superplasticity

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Authors: Mohamed Zellagui, Heba Ahmed Hassan

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This paper proposes a new approach for the calculation of short-circuit parameters in the presence of Pulse Width Modulated based Series Compensator (PWMSC). PWMSC is a newly Flexible Alternating Current Transmission System (FACTS) device that can modulate the impedance of a transmission line through applying a variation to the duty cycle (D) of a train of pulses with fixed frequency. This results in an improvement of the system performance as it provides virtual compensation of distribution line impedance by injecting controllable apparent reactance in series with the distribution line. This controllable reactance can operate in both capacitive and inductive modes and this makes PWMSC highly effective in controlling the power flow and increasing system stability in the system. The purpose of this work is to study the impact of fault resistance (RF) which varies between 0 to 30 Ω on the fault current calculations in case of a ground fault and a fixed fault location. The case study is for a medium voltage (MV) Algerian distribution line which is compensated by PWMSC in the 30 kV Algerian distribution power network. The analysis is based on symmetrical components method which involves the calculations of symmetrical components of currents and voltages, without and with PWMSC in both cases of maximum and minimum duty cycle value for capacitive and inductive modes. The paper presents simulation results which are verified by the theoretical analysis.

Keywords: pulse width modulated series compensator (pwmsc), duty cycle, distribution line, short-circuit calculations, ground fault, symmetrical components method

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Authors: Muhammad Khalil, Nader Abuelfoutouh, Gasser Abdelal, Adrian Murphy

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Nowadays, the direct effects of lightning to aircrafts are of great importance because of the massive use of composite materials. In comparison with metallic materials, composites present several weaknesses for lightning strike direct effects. Especially, their low electrical and thermal conductivities lead to severe lightning strike damage. The lightning strike direct effects are burning, heating, magnetic force, sparking and arcing. As the problem is complex, we investigated it gradually. A magnetohydrodynamics (MHD) model is developed to simulate the lightning strikes in order to estimate the damages on the composite materials. Then, a coupled thermal-electrical finite element analysis is used to study the interaction between the lightning arc and the composite laminate and to investigate the material degradation.

Keywords: composite structures, lightning multiphysics, magnetohydrodynamic (MHD), coupled thermal-electrical analysis, thermal plasmas.

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Authors: Sara Soltanpour, Adolfo Foriero

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Frost heave is arguably the most problematic adverse phenomenon in cold region areas. Frost heave is a complex process that depends on heat and water transfer. These coupled physical fields generate considerable heave stresses as well as deformations. In the present study, a coupled thermal-hydraulic-mechanical (THM) model using COMSOL Multiphysics in frozen unsaturated soils, such as fine sand, is investigated. Particular attention to the frost heave and temperature distribution, as well as the water migrating during soil freezing, is assessed. The results obtained from the numerical simulations are consistent with the results measured in the full-scale tests conducted by Cold Regions Research and Engineering Laboratory (CRREL).

Keywords: frost heave, numerical simulations, COMSOL software, unsaturated freezing soil

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Authors: Pranav Gunhal., Krish Jhurani

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This study tackles the significant computational challenge of predicting excited state dynamics in organic photovoltaic (OPV) materials—a pivotal factor in the performance of solar energy solutions. Time-dependent density functional theory (TDDFT), though effective, is computationally prohibitive for larger and more complex molecules. As a solution, the research explores the application of transformer neural networks, a type of artificial intelligence (AI) model known for its superior performance in natural language processing, to predict excited state dynamics in OPV materials. The methodology involves a two-fold process. First, the transformer model is trained on an extensive dataset comprising over 10,000 TDDFT calculations of excited state dynamics from a diverse set of OPV materials. Each training example includes a molecular structure and the corresponding TDDFT-calculated excited state lifetimes and key electronic transitions. Second, the trained model is tested on a separate set of molecules, and its predictions are rigorously compared to independent TDDFT calculations. The results indicate a remarkable degree of predictive accuracy. Specifically, for a test set of 1,000 OPV materials, the transformer model predicted excited state lifetimes with a mean absolute error of 0.15 picoseconds, a negligible deviation from TDDFT-calculated values. The model also correctly identified key electronic transitions contributing to the excited state dynamics in 92% of the test cases, signifying a substantial concordance with the results obtained via conventional quantum chemistry calculations. The practical integration of the transformer model with existing quantum chemistry software was also realized, demonstrating its potential as a powerful tool in the arsenal of materials scientists and chemists. The implementation of this AI model is estimated to reduce the computational cost of predicting excited state dynamics by two orders of magnitude compared to conventional TDDFT calculations. The successful utilization of transformer neural networks to accurately predict excited state dynamics provides an efficient computational pathway for the accelerated discovery and design of new OPV materials, potentially catalyzing advancements in the realm of sustainable energy solutions.

Keywords: transformer neural networks, organic photovoltaic materials, excited state dynamics, time-dependent density functional theory, predictive modeling

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Authors: Yves Lacroix, Van Van Than, Didier Léandri, Pierre Liardet

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The western Tombolo of the Giens peninsula in southern France, known as Almanarre beach, is subject to coastal erosion. We are trying to use computer simulation in order to propose solutions to stop this erosion. Our aim was first to determine the main factors for this erosion and successfully apply a coupled hydro-sedimentological numerical model based on observations and measurements that have been performed on the site for decades. We have gathered all available information and data about waves, winds, currents, tides, bathymetry, coastal line, and sediments concerning the site. These have been divided into two sets: one devoted to calibrating a numerical model using Mike 21 software, the other to serve as a reference in order to numerically compare the present situation to what it could be if we implemented different types of underwater constructions. This paper presents the first part of the study: selecting and melting different sources into a coherent data basis, identifying the main erosion factors, and calibrating the coupled software model against the selected reference period. Our results bring calibration of the numerical model with good fitting coefficients. They also show that the winter South-Western storm events conjugated to depressive weather conditions constitute a major factor of erosion, mainly due to wave impact in the northern part of the Almanarre beach. Together, current and wind impact is shown negligible.

Keywords: Almanarre beach, coastal erosion, hydro-sedimentological, numerical model

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Authors: Maria Santana, Jose Estaire

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Even though recycling strategies are becoming more important in recent years, there is still a huge amount of industrial by-products that are the disposal of at landfills. Due to the size, possible dangerous composition, and heterogeneity, most of the wastes are located at landfills without a basic geotechnical characterization. This lack of information may have an important influence on the correct stability calculations. This paper presents the results of geotechnical characterization of some industrial wastes disposed at one landfill. The shear strength parameters were calculated based on direct shear test results carried out in a large shear box owned by CEDEX, which has a shear plane of 1 x 1 m. These parameters were also compared with the results obtained in a 30 x 30 cm shear box. The paper includes a sensitive analysis of the global safety factor of the landfill's overall stability as a function of shear strength variation. The stability calculations were assessed for various hydrological scenarios to simulate the design and performance of the leachate drainage system. The characterization was completed with leachate tests to study the potential impact on the environment.

Keywords: industrial wastes, landfill, leachate tests, stability

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

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Authors: L. Asaro, M. Gratton, S. Seghar, N. Poirot, N. Ait Hocine

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Rubber waste disposal is an environmental problem. Particularly, many researches are centered in the management of discarded tires. In spite of all different ways of handling used tires, the most common is to deposit them in a landfill, creating a stock of tires. These stocks can cause fire danger and provide ambient for rodents, mosquitoes and other pests, causing health hazards and environmental problems. Because of the three-dimensional structure of the rubbers and their specific composition that include several additives, their recycling is a current technological challenge. The technique which can break down the crosslink bonds in the rubber is called devulcanization. Strictly, devulcanization can be defined as a process where poly-, di-, and mono-sulfidic bonds, formed during vulcanization, are totally or partially broken. In the recent years, super critical carbon dioxide (scCO₂) was proposed as a green devulcanization atmosphere. This is because it is chemically inactive, nontoxic, nonflammable and inexpensive. Its critical point can be easily reached (31.1 °C and 7.38 MPa), and residual scCO₂ in the devulcanized rubber can be easily and rapidly removed by releasing pressure. In this study thermomechanical devulcanization of ground tire rubber (GTR) was performed in a twin screw extruder under diverse operation conditions. Supercritical CO₂ was added in different quantities to promote the devulcanization. Temperature, screw speed and quantity of CO₂ were the parameters that were varied during the process. The devulcanized rubber was characterized by its devulcanization percent and crosslink density by swelling in toluene. Infrared spectroscopy (FTIR) and Gel permeation chromatography (GPC) were also done, and the results were related with the Mooney viscosity. The results showed that the crosslink density decreases as the extruder temperature and speed increases, and, as expected, the soluble fraction increase with both parameters. The Mooney viscosity of the devulcanized rubber decreases as the extruder temperature increases. The reached values were in good correlation (R= 0.96) with de the soluble fraction. In order to analyze if the devulcanization was caused by main chains or crosslink scission, the Horikx's theory was used. Results showed that all tests fall in the curve that corresponds to the sulfur bond scission, which indicates that the devulcanization has successfully happened without degradation of the rubber. In the spectra obtained by FTIR, it was observed that none of the characteristic peaks of the GTR were modified by the different devulcanization conditions. This was expected, because due to the low sulfur content (~1.4 phr) and the multiphasic composition of the GTR, it is very difficult to evaluate the devulcanization by this technique. The lowest crosslink density was reached with 1 cm³/min of CO₂, and the power consumed in that process was also near to the minimum. These results encourage us to do further analyses to better understand the effect of the different conditions on the devulcanization process. The analysis is currently extended to monophasic rubbers as ethylene propylene diene monomer rubber (EPDM) and natural rubber (NR).

Keywords: devulcanization, recycling, rubber, waste

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Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

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Authors: Sendi Zohra, Belhadjsalah Hedi, Labergere Carl, Saanouni Khemais

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The modeling of mechanical problems including both material and geometric nonlinearities with Finite Element Method (FEM) remains challenging. Meshless methods offer special properties to get rid of well-known drawbacks of the FEM. The main objective of Meshless Methods is to eliminate the difficulty of meshing and remeshing the entire structure by simply insertion or deletion of nodes, and alleviate other problems associated with the FEM, such as element distortion, locking and others. In this study, a robust numerical implementation of an Element Free Galerkin Method for an elastoplastic coupled to damage problem is presented. Several results issued from the numerical simulations by a DynamicExplicit resolution scheme are analyzed and critically compared with Element Finite Method results. Finally, different numerical examples are carried out to demonstrate the efficiency of this method.

Keywords: damage, dynamic explicit, elastoplasticity, isotropic hardening, meshless

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Authors: K. Khelil, H. Ammar, K. Saouchi

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Fiber Bragg Grating (FBG) structure is an periodically modulated optical fiber. It acts as a selective filter of wavelength whose reflected peak is called Bragg wavelength and it depends on the period of the fiber and the refractive index. The simulation of FBG is based on solving the Coupled Mode Theory equation by using the Transfer Matrix Method which is carried out using MATLAB. It is found that spectral reflectivity is shifted when the change of temperature and strain is uniform. Under non-uniform temperature or strain perturbation, the spectrum is both shifted and destroyed. In case of transverse loading, reflectivity spectrum is split into two peaks, the first is specific to X axis, and the second belongs to Y axis. FBGs are used in civil engineering to detect perturbations applied to buildings.

Keywords: Bragg wavelength, coupled mode theory, optical fiber, temperature measurement

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Authors: Mahendran Samykano, Ram Mohan, Shyam Aravamudhan

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The objective of this work is to study the effect of two key factors-external magnetic field and applied current density during the template-based electrodeposition of nickel nanowires using an electrode distance of 20 mm. Morphology, length, crystallite size, and crystallographic characterization of the grown nickel nanowires at an electrode distance of 20mm are presented. For this electrode distance of 20 mm, these two key electrodeposition factors when coupled was found to reduce crystallite size with a higher growth length and preferred orientation of Ni crystals. These observed changes can be inferred to be due to coupled interaction forces induced by the intensity of applied electric field (current density) and external magnetic field known as magnetohydrodynamic (MHD) effect during the electrodeposition process.

Keywords: anodic alumina oxide, electrodeposition, nanowires, nickel

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Authors: Ali Kurşun, Emre Kara, Erhan Çetin, Şafak Aksoy, Ahmet Kesimli

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In this study, thermal elastic stress distribution occurred on long hollow cylinders made of functionally graded material (FGM) was analytically defined under thermal, mechanical and thermo mechanical loads. In closed form solutions for elastic stresses and displacements are obtained analytically by using the infinitesimal deformation theory of elasticity. It was assumed that elasticity modulus, thermal expansion coefficient and density of cylinder materials could change in terms of an exponential function as for that Poisson’s ratio was constant. A gradient parameter n is chosen between - 1 and 1. When n equals to zero, the disc becomes isotropic. Circumferential, radial and longitudinal stresses in the FGMs cylinders are depicted in the figures. As a result, the gradient parameters have great effects on the stress systems of FGMs cylinders.

Keywords: functionally graded materials, thermoelasticity, thermomechanical load, hollow cylinder.

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Authors: B. Bouadjemi, S. Bentata, T. Lantri, A. Abbad, W. Benstaali, A. Zitouni, S. Cherid

Abstract:

We investigate the electronic structure, magnetic and optical properties of the orthorhombic NdMnO3 through density-functional-theory (DFT) calculations using both generalized gradient approximation GGA and GGA+U approaches, the exchange and correlation effects are taken into account by an orbital independent modified Becke Johnson (MBJ). The predicted band gaps using the MBJ exchange approximation show a significant improvement over previous theoretical work with the common GGA and GGA+U very closer to the experimental results. Band gap dependent optical parameters like dielectric constant, index of refraction, absorption coefficient, reflectivity and conductivity are calculated and analyzed. We find that when using MBJ we have obtained better results for band gap of NdMnO3 than in the case of GGA and GGA+U. The values of band gap founded in this work by MBJ are in a very good agreement with corresponding experimental values compared to other calculations. This comprehensive theoretical study of the optoelectronic properties predicts that this material can be effectively used in optical devices.

Keywords: DFT, optical properties, absorption coefficient, strong correlation, MBJ, orthorhombic NdMnO3, optoelectronic

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G(d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G(d,p) method show good agreement with experimental X-ray data. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide, polarizability

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Authors: M. Nadeem, Y. K. Chang, C. Diallo, U. Venkatadri, P. Havard, T. Nguyen-Quang

Abstract:

Uniform distribution of agro-chemicals is highly important because there is a significant loss of agro-chemicals, for example from pesticide, during spraying due to non-uniformity of droplet and off-target drift. Improving the efficiency of spray pattern for different cropping systems would reduce energy, costs and to minimize environmental pollution. In this paper, we examine the water jet patterns in order to study the performance and uniformity of water distribution during the spraying process. We present a method to quantify the water amount from a sprayer jet by using the Particle Image Velocimetry (PIV) system. The results of the study will be used to optimize sprayer or nozzles design for chemical application. For this study, ten sets of images were acquired by using the following PIV system settings: double frame mode, trigger rate is 4 Hz, and time between pulsed signals is 500 µs. Each set of images contained different numbers of double-framed images: 10, 20, 30, 40, 50, 60, 70, 80, 90 and 100 at eight different pressures 25, 50, 75, 100, 125, 150, 175 and 200 kPa. The PIV images obtained were analysed using custom-made image processing software for droplets and volume calculations. The results showed good agreement of both manual and PIV measurements and suggested that the PIV technique coupled with image processing can be used for a precise quantification of flow through nozzles. The results also revealed that the method of measuring fluid flow through PIV is reliable and accurate for sprayer patterns.

Keywords: image processing, PIV, quantifying the water volume from nozzle, spraying pattern

Procedia PDF Downloads 237

Authors: Meriem Harmel, Houari Khachai

Abstract:

We have investigated the structural, electronic and optical properties of a compound perovskite CsSrF3 using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for exchange-correlation potential calculation. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared whit experimental and theoretical data. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density, where the fundamental energy gap is direct under ambient conditions. The contribution of the different bands was analyzed from the total and partial density of states curves. The optical properties (namely: the real and the imaginary parts of the dielectric function ε(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 35.0 eV. This is the first quantitative theoretical prediction of the optical properties for the investigated compound and still awaits experimental confirmations.

Keywords: DFT, fluoroperovskite, electronic structure, optical properties

Procedia PDF Downloads 477

Authors: M. Saadi, S. E. H. Abaidia, M. Y. Mokeddem.

Abstract:

We present the results of a systematic and comparative study of the bulk, the structural properties, and phonon calculations of aluminum alloys using several exchange–correlations functional theory (DFT) with different plane-wave basis pseudo potential techniques. Density functional theory implemented by the Vienna Ab Initio Simulation Package (VASP) technique is applied to calculate the bulk and the structural properties of several structures. The calculations were performed for within several exchange–correlation functional and pseudo pententials available in this code (local density approximation (LDA), generalized gradient approximation (GGA), projector augmented wave (PAW)). The lattice dynamic code “PHON” developed by Dario Alfè was used to calculate some thermodynamics properties and phonon dispersion relation frequency distribution of Aluminium alloys using the VASP LDA PAW and GGA PAW results. The bulk and structural properties of the calculated structures were compared to different experimental and calculated works.

Keywords: DFT, exchange-correlation functional, LDA, GGA, pseudopotential, PAW, VASP, PHON, phonon dispersion

Procedia PDF Downloads 485