Search results for: Ab initio calculations

Authors: M. Babaeipour, M. Vejdanihemmat

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Optical properties of bulk and thin film of 1H-CaAlSi for two directions (1,0,0) and (0,0,1) were studied. The calculations are carried out by Density Functional Theory (DFT) method using full potential. GGA approximation was used to calculate exchange-correlation energy. The calculations are performed by WIEN2k package. The results showed that the absorption edge is shifted backward 0.82eV in the thin film than the bulk for both directions. The static values of the real part of dielectric function for four cases were obtained. The static values of the refractive index for four cases are calculated too. The reflectivity graphs have shown an intensive difference between the reflectivity of the thin film and the bulk in the ultraviolet region.

Keywords: 1H-CaAlSi, absorption, bulk, optical, thin film

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Authors: M. Adamski, J. Cwiklak

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The contemporary battlefield creates a demand for more costly and highly advanced munitions. Training personnel responsible for operations, as well as an immediate execution of combat tasks, which engage real assets, is unrealistic and economically not feasible. Owing to a wide array of exploited simulators and various types of imitators, it is possible to reduce the costs. One of the effective elements of training, which can be applied in the training of all service branches, are imitators of aerial targets. This research serves as an introduction to the commencement of design analysis over a real aerial target imitator. Within the project, the basic aerodynamic calculations were made, which enabled to determine its geometry, design layout, performance, as well as the mass balance of individual components. The conducted calculations of the parameters of flight characteristics come closer to the real performance of such unmanned aerial vehicles.

Keywords: aerial target, aerodynamics, imitator, performance

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Authors: Ahmed Ait Hou

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The wing leading edge and nose cone of the space shuttle are fabricated from a reinforced carbon/carbon material. This material attains its durability from a diffusion coating of silicon carbide (SiC) and a glass sealant. During re-entry into the atmosphere, this material is subject to an oxidizing high-temperature environment. The use of thermochemical calculations resulting at the HSC CHEMISTRY software and its database allows us to interpret the phenomena of oxidation and chloridation observed on the wing leading edge and nose cone of the space shuttle during its mission in space. First study is the monitoring of the oxidation reaction of SiC. It has been demonstrated that thermal oxidation of the SiC gives the two compounds SiO₂(s) and CO(g). In the extreme conditions of very low oxygen partial pressures and high temperatures, there is a reaction between SiC and SiO₂, leading to SiO(g) and CO(g). We had represented the phase stability diagram of Si-C-O system calculated by the use of the HSC Chemistry at 1300°C. The principal characteristic of this diagram of predominance is the line of SiC + SiO₂ coexistence. Second study is the monitoring of the chloridation reaction of SiC. The other problem encountered in addition to oxidation is the phenomenon of chloridation due to the presence of NaCl. Indeed, after many missions, the leading edge wing surfaces have exhibited small pinholes. We have used the HSC Chemistry database to analyze these various reactions. Our calculations concorde with the phenomena we announced in research work resulting in NASA LEWIS Research center.

Keywords: thermochchemicals calculations, HSC software, oxidation and chloridation, wings in space

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Authors: Saleh O. Allehabi, V. A. Dzubaa, V. V. Flambaum, Jiguang Li, A. V. Afanasjev, S. E. Agbemava

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Recently developed versions of the configuration method for open shells, configuration interaction with perturbation theory (CIPT), and configuration interaction with many-body perturbation theory (CI+MBPT) techniques are used to study the electronic structure of Er, Fm, and No atoms. Excitation energies of odd states connected to the even ground state by electric dipole transitions, the corresponding transition rates, isotope shift, hyperfine structure, ionization potentials, and static scalar polarizabilities are calculated. The way of extracting parameters of nuclear charge distribution beyond nuclear root mean square (RMS) radius, e.g., a parameter of quadrupole deformation β, is demonstrated. In nuclei with spin > 1/2, parameter β is extracted from the quadrupole hyperfine structure. With zero nuclear spin or spin 1/2, it is impossible since quadrupole zero, so a different method was developed. The measurements of at least two atomic transitions are needed to disentangle the contributions of the changes in deformation and nuclear RMS radius into field isotopic shift. This is important for testing nuclear theory and for searching for the hypothetical island of stability. Fm and No are heavy elements approaching the superheavy region, for which the experimental data are very poor, only seven lines for the Fm element and one line for the No element. Since Er and Fm have similar electronic structures, calculations for Er serve as a guide to the accuracy of the calculations. Twenty-eight new levels of Fm atom are reported.

Keywords: atomic spectra, electronic transitions, isotope effect, electron correlation calculations for atoms

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Authors: Mohammad Shafiul Alam, Mineo Saito

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Graphene-based materials have attracted much attention because they are candidates for post silicon materials. Since controlling of impurities is necessary to achieve nano device, we study hydrogen impurity in multi-layer graphene. We perform local spin Density approximation (LSDA) in which the plane wave basis set and pseudopotential are used. Previously hydrogen monomer and dimer in graphene is well theoretically studied. However, hydrogen on multilayer graphene is still not clear. By using first-principles electronic structure calculations based on the LSDA within the density functional theory method, we studied hydrogen monomers and dimers in two-layer graphene. We found that the monomers are spin-polarized and have magnetic moment 1 µB. We also found that most stable dimer is much more stable than monomer. In the most stable structures of the dimers in two-layer graphene, the two hydrogen atoms are bonded to the host carbon atoms which are nearest-neighbors. In this case two hydrogen atoms are located on the opposite sides. Whereas, when the two hydrogen atoms are bonded to the same sublattice of the host materials, magnetic moments of 2 µB appear in two-layer graphene. We found that when the two hydrogen atoms are bonded to third-nearest-neighbor carbon atoms, the electronic structure is nonmagnetic. We also studied hydrogen monomers and dimers in three-layer graphene. The result is same as that of two-layer graphene. These results are very important in the field of carbon nanomaterials as it is experimentally difficult to show the magnetic state of those materials.

Keywords: first-principles calculations, LSDA, multi-layer gra-phene, nanomaterials

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Authors: Sobiya George, Anna Dora Gudmundsdottir

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The 2-hydroxychalcones form an important group of organic compounds not only because of their pharmacological properties but also because they are intermediates in the biosynthesis of flavanones. We studied the photoreactivity of 2-hydroxychalcone derivatives in aprotic solvent acetonitrile and found that their photochemistry is concentration-dependent. Irradiation of 2-hydroxychalcone derivatives with 365 nm light emitting diode (LED) in dilute concentration selectively forms flavanones, whereas, at higher concentrations, an additional photoproduct is observed. However, the application of the continuous photo-flow method resulted in the selective formation of flavanones even at higher concentrations. To understand the reaction mechanism and explain the concentration-dependent photoreactivity of 2-hydroxychalcones, we preformed trapping studies with tris(trimethylsilyl)silane, nanosecond laser flash photolysis, and time dependent-density functional theory (TD-DFT) calculations.

Keywords: flavanones, hydroxychalcones, laser flash photolysis, TD-DFT calculations

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Authors: Rohin Sharma, Sumantu Chaulagain

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This paper presents calculations of total energy of InGaN alloy carried out in a disordered quasirandom structure for a triclinic super cell. This structure replicates the disorder and composition effect in the alloy. First principle calculations within the density functional theory with the local density approximation approach is employed to accurately determine total energy of the system. Lattice constants and band gaps associated with the ground states are then estimated for different concentration ratios of the alloy. We provide precise results of quasirandom structures of the alloy and their lattice constants with the total energy and band gap energy of the system for the range of seven different composition ratios and their respective lattice parameters.

Keywords: DFT, ground state, LDA, quasicrystal, triclinic super cell

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Authors: V. Paployan, K. Madoyan, A. Melikyan, H. Minassian

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Resonant two-photon ionization (TPI) is a valuable technique for the study of clusters due to its ultrahigh sensitivity. The comparison of the observed TPI spectra with results of calculations allows to deduce important information on the shape, rotational and vibrational temperatures of the clusters with high accuracy. In this communication we calculate the TPI cross-section for pump-probe scheme in Ag neutral cluster. The pump photon energy is chosen to be close to the surface plasmon (SP) energy of cluster in dielectric media. Since the interband transition energy in Ag exceeds the SP resonance energy, the main contribution into the TPI comes from the latter. The calculations are performed by separating the coordinates of electrons corresponding to the collective oscillations and the individual motion that allows to take into account the resonance contribution of excited SP oscillations. It is shown that the ionization cross section increases by two orders of magnitude if the energy of the pump photon matches the surface plasmon energy in the cluster.

Keywords: resonance enhancement, silver clusters, surface plasmon, two-photon ionization

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Authors: Alix Limoges, William Bruch, Christophe Yohia, Jacques Piazzola

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A number of questions arise concerning the long-term impact of the contribution of marine aerosol fluxes generated at the air-sea interface on the occurrence of intense events (storms, floods, etc.) in the coastal environment. To this end, knowledge is needed on sea-spray emission rates and the atmospheric dynamics of the corresponding particles. Our aim is to implement the mesoscale model MESO-NH on the study area using an accurate sea-spray source function to estimate heat fluxes and impact on the precipitations. Based on an original and complete sea-spray source function, which covers a large size spectrum since taking into consideration the sea-spray produced by both bubble bursting and surface tearing process, we propose a comparison between model simulations and experimental data obtained during an oceanic scientific cruise on board the navy ship Atalante. The results show the relevance of the sea-spray flux calculations as well as their impact on the heat fluxes and AOD.

Keywords: atmospheric models, sea-spray source, sea-spray dynamics, aerosols

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Authors: M. Harmel, H. Khachai

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The first principles within the full potential linearized augmented plane wave (FP-LAPW) method were applied to study the structural and electronic properties of cubic perovskite-type compounds BiAlO3 and BiGaO3. The lattice constant, bulk modulus, its pressure derivative, band structure and density of states were obtained. The results show that BiGaO3 should exhibit higher hardness and stiffness than BiAlO3. The Al–O or Ga–O bonds are typically covalent with a strong hybridization as well as Bi–O ones that have a significant ionic character. Both materials are weakly ionic and exhibit wide and indirect band gaps, which are typical of insulators.

Keywords: DFT, Ab initio, electronic structure, Perovskite structure, ferroelectrics

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Authors: Saleh Elawgali

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In order to present the effect of the dynamic eccentricity on the stator currents of squirrel cage induction machines, the current spectrums of a 550 kW induction motor was calculated for the cases of full symmetry and dynamic eccentricity. The calculations presented in this paper are based on the Poly-Harmonic Model accounting for static and dynamic eccentricity, stator and rotor slotting, parallel branches as well as cage asymmetry. The calculations were followed by Fourier analysis of the stator currents in steady state operation. The paper presents the stator current spectrums for full symmetry and dynamic eccentricity cases, and demonstrates the harmonics present in each case. The effect of dynamic eccentricity is demonstrating via comparing the current spectrums related to dynamic eccentricity cases with the full symmetry one.

Keywords: current spectrum, dynamic eccentricity, harmonics, Induction machine, slot harmonic zone.

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Authors: Kamal Haider

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Numerical simulations over landing gear of simplified and partially-dressed configurations with closed cavity have been performed to compute aerodynamically and aeroacoustics parameters using commercial engineering software. The objective of numerical computations is two folds. Firstly, to validate experimental data of newly built nose landing gear and secondly perform high-fidelity calculations using CFD/FW-H hybrid approach, as future engineering challenges need more advanced aircraft configurations such as performance noise and efficiency. Both geometries are used for multi-block structured, and unstructured/hybrid meshed to develop some understanding of physics in terms of aerodynamics and aeroacoustics. Detached Eddy Simulation (DES) approach is employed to compute surface pressure. Also far-field noise calculations have been generated by Ffowcs-William and Hawking solver. Both results of aerodynamics and aeroacoustics are compared with experimental data.

Keywords: landing gear, computational aeroacoustics, computational aerodynamics, detached eddy simulation

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Authors: Piotr Dukalski, Bartlomiej Bedkowski, Tomasz Jarek, Tomasz Wolnik

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The article is concerned with the design of an electric in wheel hub motor installed in an electric car with two-wheel drive. It presents the construction of the motor on the 3D cross-section model. Work simulation of the motor (applicated to Fiat Panda car) and selected driving parameters such as driving on the road with a slope of 20%, driving at maximum speed, maximum acceleration of the car from 0 to 100 km/h are considered by the authors in the article. The demand for the drive power taking into account the resistance to movement was determined for selected driving conditions. The parameters of the motor operation and the power losses in its individual elements, calculated using the FEM 2D method, are presented for the selected car driving parameters. The calculated power losses are used in 3D models for thermal calculations using the CFD method. Detailed construction of thermal models with materials data, boundary conditions and losses calculated using the FEM 2D method are presented in the article. The article presents and describes calculated temperature distributions in individual motor components such as winding, permanent magnets, magnetic core, body, cooling system components. Generated losses in individual motor components and their impact on the limitation of its operating parameters are described by authors. Attention is paid to the losses generated in permanent magnets, which are a source of heat as the removal of which from inside the motor is difficult. Presented results of calculations show how individual motor power losses, generated in different load conditions while driving, affect its thermal state.

Keywords: electric car, electric drive, electric motor, thermal calculations, wheel hub motor

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Authors: Mohammad Sadeghian, Mohsen Sadeghian

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In this paper, planning catamaran and mono-hull vessels resistance and trim in calm waters were considered. Hydrodynamic analysis of fast mono-hull planning vessel was also investigated. For hull form geometry optimization, numerical methods of different parameters were used for this type of vessels. Hull material was selected as carbon fiber composite. Exact architectural aspects were specified and stability calculations were performed, as well. Hydrodynamic calculations to extract the resistance force using semi-analytical methods and numerical modeling were carried out. Free surface numerical analysis of vessel in designed draft using finite volume method and double phase were evaluated and verified by experimental tests.

Keywords: fast vessel, hydrostatic and hydrodynamic optimization, free surface flow, computational fluid dynamics

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Authors: Taher S. Ababneh, Taghreed M. A. Jazzazi, Tareq M. A. Alshboul

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The inhibiting action against aluminum corrosion by three derivatives of 1,8-bis (benzylideneamino) naphthalene (BN) Schiff base has been investigated by means of DFT quantum chemical calculations at the B3LYP/6-31G(d) level of theory. The derivatives (CBN, NBN and MBN) were prepared from the condensation reaction of 1,8-diaminonaphthalene with substituted benzaldehyde (4-CN, 3-NO₂ and 3,4-(OMe)₂, respectively). Calculations were conducted to study the adsorption of each Schiff base on aluminum surface to evaluate its potential as a corrosion inhibitor. The computational structural features and electronic properties of each derivative such as relative energies and energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been reported. Thermodynamic functions and quantum chemical parameters such as the hardness of the inhibitor, the softness and the electrophilicity index were calculated to determine the derivative of the highest inhibition efficiency.

Keywords: corrosion, aluminum, DFT calculation, 1, 8-diaminonaphthalene, benzaldehyde

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Authors: Mohammad Ali Badri, Pouya Molana, Amin Rezvanpour

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In this paper, planning catamaran and mono-hull vessels resistance and trim in calm waters were considered. Hydrodynamic analysis of fast mono-hull planning vessel was also investigated. In order to hull form geometry optimization, numerical methods of different parameters were used for this type of vessels. Hull material was selected in carbon fiber composite. Exact architectural aspects were specified and stability calculations were performed as well. Hydrodynamic calculations to extract the resistance force using semi-analytical methods and numerical modeling were carried out. Free surface numerical analysis of vessel in designed draft using finite volume method and double phase were evaluated and verified by experimental tests.

Keywords: fast vessel, hydrostatic and hydrodynamic optimization, free surface flow, computational fluid dynamics

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Authors: Renu Tomar, Hitendra K. Malik, Raj P. Dahiya

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Similar to the sound waves in air, plasmas support the propagation of ion waves, which evolve into the solitary structures when the effect of non linearity and dispersion are balanced. The ion acoustic solitary waves have been investigated in details in homogeneous plasmas, inhomogeneous plasmas, and magnetized plasmas. The ion acoustic solitary waves are also found to reflect from a density gradient or boundary present in the plasma after propagating. Another interesting feature of the solitary waves is their collision. In the present work, we carry out analytical calculations for the head-on collision of solitary waves in a magnetized plasma which has dust grains in addition to the ions and electrons. For this, we employ Poincar´e-Lighthill-Kuo (PLK) method. To lowest nonlinear order, the problem of colliding solitary waves leads to KdV (modified KdV) equations and also yields the phase shifts that occur in the interaction. These calculations are accomplished for the uniform and nonuniform plasmas, and the results on the soliton properties are discussed in detail.

Keywords: inhomogeneous magnetized plasma, dust charging, soliton collisions, magnetized plasma

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Authors: Dairo Jose Hernandez Paez

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The quantum theory of atoms in molecules (QTAIM) allows us to obtain topological information on electronic density in quantum mechanical systems. The QTAIM starts by considering the electron density as a continuous mathematical object. On the other hand, the discretization of electron density is also a mathematical object, which, from discrete mathematics, would allow a new approach to its topological study. From this point of view, it is necessary to develop a series of steps that provide the theoretical support that guarantees its application. Some of the steps that we consider most important are mentioned below: (1) obtain good representations of the electron density through computational calculations, (2) design a methodology for the discretization of electron density, and construct the simplicial complex. (3) Make an analysis of the discrete vector field associating the simplicial complex. (4) Finally, in this research, we propose to use the discrete Morse theory as a mathematical tool to carry out studies of electron density topology.

Keywords: discrete mathematics, Discrete Morse theory, electronic density, computational calculations

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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: 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: 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: 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: N. Khelloul, N. Benhalima, 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 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: B. Bouadjemi, S. Bentata, T. Lantri, A. Abbad, W. Benstaali, A. Zitouni, S. Cherid

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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. Fatmi, B. Gueridi, Z. Zerrougui

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Some physical properties of hexahalometallate K₂XBr₆(X=Se, Pt) were computed in the zinc blend structure using generalized gradient approximation. The cell constant of K₂SeBr₆ and K₂PtBr₆ is consistent with the experiment value quoted in the literature, where the error is 0.95 % and 1 %. K₂SeBr₆ and K₂PtBr₆ present covalent bonding, high anisotropy and are ductile. The elastic constants of K₂SeBr₆ and K₂PtBr₆ are significantly smaller due to their larger reticular distances and lower Colombian forces, and then they are soft and damage tolerant. The interatomic separation is greater in K₂SeBr₆ than in K₂PtBr₆; hence the Colombian interaction in K₂PtBr₆ is greater than that of K2SeBr₆. The internal coordinate of the Br atom in K₂PtBr₆ is lower than that of the same atom in K2SeBr₆, and this can be explained by the fact that it is inversely proportional to the atom radius of Se and Pt. There are two major plasmonic processes, with intensities of 3.7 and 1.35, located around 53.5 nm and 72.8 nm for K₂SeBr₆ and K₂PtBr₆.

Keywords: hexahalometallate, band structure, morphology, absorption, band gap, absorber

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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

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