Search results for: vibrational states

Authors: Sedrak Vardanyan

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The investigation of the vibrational character of magnetic cylindrical shells placed in an axial magnetic field has important practical applications. In this work, we study the vibrational behaviour of such a cylindrical shell by making use of the so-called exact space treatment, which does not assume any hypothesis. We discuss the effects of several practically important boundary conditions on the vibrations of the described setup. We find that, for some cases of boundary conditions, e.g. clamped, simply supported or peripherally earthed, as well as for some values of the wave numbers, the vibrational frequencies of the shell are approximately zero. The theoretical and numerical exploration of this fact confirms that the vibrations are absent or attenuate very rapidly. For all the considered cases, the imaginary part of the frequencies is negative, which implies stability for the vibrational process.

Keywords: bending vibrational frequencies, exact space treatment, free vibrations, magnetic cylindrical shells

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Authors: Tahani H. Alluhaybi, Leila Mejrissi

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In the present theoretical study, we investigated adiabatically the electronic structure of the (BaNa)+ by the use of the ab initio calculation. We optimized a large atomic GTO basis set for Na and Ba atoms. The (BaNa)+ molecular ion is considered a two-electron thank to a non-empirical pseudo-potentials approach applied to Ba and Na cores with the Core Polarization Potentials operator (CPP). Then, we performed the Full Configuration Interaction (FCI) method. Accordingly, we calculated the adiabatic Potential Energy Curves (PECs) and their spectroscopic constants (well depth De, transition energies Te, the equilibrium distances Re, vibrational constant ⍵e, and anharmonic constant ⍵exe) for 10 electronic states in Σ+ symmetry. Then we determined the vibrational level energies and their spacing, and the electric Permanent Dipole Moments (PDM).

Keywords: Ab initio, dipole moment, non-empirical pseudo-potential, potential energy curves, spectroscopic constants, vibrational energy

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Authors: Ayesha Asma, Aqsa Arooj

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It is an essential need in this era of Science and Technology to investigate some unique and appropriate materials for optoelectronic applications. Here, we deliberated, for the first time, the structural, optoelectronic, mechanical, vibrational, and thermo dynamical properties of hexagonal structure selenium-based ternary chalcogenides AScSe₂ (A= K, Cs) by using Perdew-Burke-Ernzerhof Generalized-Gradient-Approximation (PBE-GGA). The lattice angles for these materials are found as α=β=90o and γ=120o. KScSe₂ optimized with lattice parameters a=b=4.3 (Å), c=7.81 (Å) whereas CsScSe₂ got relaxed at a=b=4.43 (Å) and c=8.51 (Å). However, HSE06 functional has overestimated the lattice parameters to the extent that for KScSe₂ a=b=4.92 (Å), c=7.10 (Å), and CsScSe₂ a=b=5.15 (Å), c=7.09 (Å). The energy band gap of these materials calculated via PBE-GGA and HSE06 functionals confirms their semiconducting nature. Concerning Born’s criteria, these materials are mechanically stable ones. Moreover, the temperature dependence of thermodynamic potentials and specific heat at constant volume are also determined while using the harmonic approximation. The negative values of free energy ensure their thermodynamic stability. The vibrational modes are calculated by plotting the phonon dispersion and the vibrational density of states (VDOS), where infrared (IR) and Raman spectroscopy are used to characterize the vibrational modes. The various optical parameters are examined at a smearing value of 0.5eV. These parameters unveil that these materials are good absorbers of incident light in ultra-violet (UV) regions and may be utilized in photovoltaic applications.

Keywords: structural, optimized, vibrational, ultraviolet

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Authors: Ouardi Okkacha, Kaarour Abedlkrim, Meskine Mohamed

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The effective Hamiltonians are widely used in molecular spectroscopy for the interpretation of the vibration-rotation spectra. Their construction is an ambiguous procedure due to the existence of unitary transformations that change the effective Hamiltonian but do not change its eigenvalues. As a consequence of this ambiguity, it may happen that some parameters of effective Hamiltonians cannot be recovered from experimental data in a unique way. The type of admissible transformations which keeps the operator form of the effective Hamiltonian unaltered and the number of empirically determinable parameters strongly depend on the symmetry type of a molecule (asymmetric top, spherical top, and so on) and on the degeneracy of the vibrational state. In this work, we report the study of the ambiguity of effective Hamiltonian for the fundamental degenerate states v3 of the Molecule 12CD4.

Keywords: 12CD4, high-resolution infrared spectra, tetrahedral tensorial formalism, vibrational states, rovibrational line position analysis, XTDS, SPVIEW

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Authors: A. Lemzadmi

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Rotational and vibrational temperatures of the SF6-N2 gas mixture are spectroscopically measured over a pressure range of 2-14 bars. The spectra obtained of the light emission of the corona discharge were recorded with different values of pressure, voltage and current together with the variation of the position of the tip electrode. The emission of N2 is very dominant for different gas concentration and the second positive system 2S+ is the most important. The convolution method is used for the determination of the temperature. The Rotational temperature measurements of the plasma reveal gas temperatures in the range of 450-650°K and vibrational temperatures in the range of 1800-2200°K.

Keywords: rotational temperatures, corona discharges, SF6-N2 gas mixture, vibrational temperatures

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Authors: R. Horchani

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Optical pumping technique with laser fields combined with photo-association of ultra-cold atoms leads to control on demand the vibrational and/or the rotational population of molecules. Here, we review the basic concepts and main steps should be followed, including the excitation schemes and detection techniques we use to achieve the ro-vibrational cooling of Cs2 molecules. We also discuss the extension of this technique to other molecules. In addition, we present a theoretical model used to support the experiment. These simulations can be widely used for the preparation of various experiments since they allow the optimization of several important experimental parameters.

Keywords: cold molecule, photo-association, optical pumping, vibrational and rotational cooling

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Authors: H. Lee, Jr., L. Bo-ot, R. Tumlos, H. Ramos

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The objective of the study is to be able to calculate excitation and vibrational temperatures of a 2.45 GHz microwave-induced atmospheric pressure plasma jet. The plasma jet utilizes Argon gas as a primary working gas, while Nitrogen is utilized as a shroud gas for protecting the quartz tube from the plasma discharge. Through Optical Emission Spectroscopy (OES), various emission spectra were acquired from the plasma discharge. Selected lines from Ar I and N2 I emissions were used for the Boltzmann plot technique. The Boltzmann plots yielded values for the excitation and vibrational temperatures. The various values for the temperatures were plotted against varying parameters such as the gas flow rates.

Keywords: plasma jet, OES, Boltzmann plots, vibrational temperatures

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Authors: H. Krarcha

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The structural, elastic, vibrational and thermal properties of AHfO3 compounds with the cubic perovskites structure have been investigated, by employing a first principles method, using the plane wave pseudo potential calculations (PP-PW), based on the density functional theory (DFT), within the local density approximation (LDA). The optimized lattice parameters, independent elastic constants (C11, C12 and C44), bulk modulus (B), compressibility (b), shear modulus (G), Young’s modulus (Y ), Poisson’s ratio (n), Lame´’s coefficients (m, l), as well as band structure, density of states and electron density distributions are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time the numerical estimates of elastic parameters of the polycrystalline AHfO3 ceramics (in framework of the VoigteReusseHill approximation) are performed. The quasi-harmonic Debye model, by means of total energy versus volume calculations obtained with the FP-LAPW method, is applied to study the thermal and vibrational effects. Predicted temperature and pressure effects on the structural parameters, thermal expansions, heat capacities, and Debye temperatures are determined from the non-equilibrium Gibbs functions.

Keywords: Hafnium, elastic propreties, first principles calculation, perovskite

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Authors: Paul Stonaha, Mariia Romashchenko, Xaio Xu

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Magnetic shape memory alloys (MSMAs) are promising technological materials for a range of fields, from biomaterials to energy harvesting. We have performed inelastic neutron scattering on two powder samples of cobalt-based high-entropy MSMAs across a range of temperatures in an effort to compare calculations of thermodynamic properties (entropy, specific heat, etc.) to the measured ones. The measurements were correct for multiphonon scattering and multiple scattering contributions. We present herein the neutron-weighted vibrational density of states. Future work will utilize DFT calculations of the disordered lattice to correct for the neutron weighting and retrieve the true thermodynamical properties.

Keywords: neutron scattering, vibrational dynamics, computational physics, material science

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Authors: Khaled Bahgat

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In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.

Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations

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Authors: Yu-Hsi Huang, Ying-Der Tsai

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Piezoelectric circular plates can provide out-of-plane vibrational displacements on low frequency and in-plane vibrational displacements on high frequency. Piezoelectric semi-spherical shell, which is double-curvature structure, can induce three-dimensional vibrational displacements over a large frequency range. In this study, three-dimensional vibrational characteristics of piezoelectric semi-spherical shells with free boundary conditions are investigated using three experimental methods and finite element numerical modeling. For the experimental measurements, amplitude-fluctuation electronic speckle pattern interferometry (AF-ESPI) is used to obtain resonant frequencies and radial and azimuthal mode shapes. This optical technique utilizes a full-field and non-contact optical system that measures both the natural frequency and corresponding vibration mode shape simultaneously in real time. The second experimental technique used, laser displacement meter is a point-wise displacement measurement method that determines the resonant frequencies of the piezoelectric shell. An impedance analyzer is used to determine the in-plane resonant frequencies of the piezoelectric semi-spherical shell. The experimental results of the resonant frequencies and mode shapes for the piezoelectric shell are verified with the result from finite element analysis. Excellent agreement between the experimental measurements and numerical calculation is presented on the three-dimensional vibrational characteristics of the piezoelectric semi-spherical shell.

Keywords: piezoelectric semi-spherical shell, mode shape, resonant frequency, electronic speckle pattern interferometry, radial vibration, azimuthal vibration

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Authors: Amit Kumar, Archana Gupta, Poonam Tandon, E. D. D’Silva

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Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material.

Keywords: DFT, MEP, NLO, vibrational spectra

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Authors: Mahboobeh Mohadeszadeh, Behzad Padidaran Moghaddam

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In order to measuring dinuclear molybdenum complexes formation constant First,the reactants and the products were optimized separately and then, their frequencies were measured. In next level , with using Hartree-fock (HF) and density functional theory (DFT) methods ,Theoretical studies on the geometrical parameters, electronic properties and vibrational frequencies of dinuclear molybdenum complexes [C40H44Mo2N2O20] were investigated . These calculations were performed with the B3LYP, BPV86, B3PW91 and HF theoretical method using the LANL2DZ (for Mo’s) + 6-311G (for others) basis sets. To estimate the error rate between theoretical data and experimental data, RSquare , SError and RMS values that according with the theoretical and experimental parameters found out DFT methods has more integration with experimental data compare to HF methods. In addition, through electron specification of compounds, the percentage of atomic orbital’s attendance in making molecular orbital’s, atoms electrical charge, the sustainable energy resulting and also HOMO and LUMO orbital’s energy achieved.

Keywords: geometrical parameters, hydrogen bonding, electronic properties, vibrational frequencies

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Authors: Santosh Kumar, M. Muralidhar

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The term ‘ergonomics’ is derived from two Greek words: ‘ergon’, meaning work and ‘nomoi’, meaning natural laws. Ergonomics is the study of how working conditions, machines and equipment can be arranged in order that people can work with them more efficiently. In this research communication an attempt has been made to study the effect of hand-arm vibrational exposure on the workers of a gear manufacturing plant by comparison of potential Carpal Tunnel Syndrome (CTS) symptoms and effect of different exposure levels of vibration on occurrence of CTS in actual industrial environment. Chi square test and correlation analysis have been considered for statistical analysis. From Chi square test, it has been found that the potential CTS symptoms occurrence is significantly dependent on the level of vibrational exposure. Data analysis indicates that 40.51% workers having potential CTS symptoms are exposed to vibration. Correlation analysis reveals that potential CTS symptoms are significantly correlated with exposure to level of vibration from handheld tools and to repetitive wrist movements.

Keywords: CTS symptoms, hand-arm vibration, ergonomics, physical tests

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Authors: Alejandro Carrasco-Pena, Mahmoud Omer, Nina Orlovskaya

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The results of studies of microstructure, mechanical behavior, vibrational response, and flow field analysis of critically endangered staghorn coral (Acropora cervicornis) skeletons are reported. The CaCO₃ aragonite structure of a chemically-cleaned coral skeleton of A. cervicornis was studied by optical microscopy and computer tomography. The mechanical behavior was studied using uniaxial compression and Vickers hardness technique. The average maximum stress measured during skeleton uniaxial compression was 10.7 ± 2.24 MPa and Vickers hardness was 3.56 ± 0.31 GPa. The vibrational response of the aragonite structure was studied by micro-Raman spectroscopy, which showed a substantial dependence of the structure on applied compressive stress. The flow-field around a single coral skeleton forming vortices in the wake of the moving skeleton was measured using Particle Image Velocimetry (PIV). The results are important for further analysis of time-dependent mechanical fatigue behavior and predicting the lifetime of staghorn corals.

Keywords: failure, mechanical properties, microstructure, Raman spectroscopy

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Authors: Amir R. Askari, Masoud Tahani

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The objective of the present paper is to investigate the effect of size on the vibrational behavior of fully clamped rectangular micro-plates based on the modified couple stress theory (MCST). To this end, a size-dependent Kirchhoff plate model is considered and the equation of motion which accounts for the effect of residual and couple stress components is derived using the Hamilton's principle. The eigenvalue problem associated with the free vibrations of fully clamped micro-plates is extracted and solved analytically using the extended Kantorovich method (EKM). The present findings are compared and validated by available results in the literature and an excellent agreement between them is observed. A parametric study is also conducted to show the significant effects of couple stress components on natural frequencies of fully clamped micro-plates. It is found that the ratio of MCST natural frequencies to those obtained by the classical theory (CT) only depends on the Poisson's ratio of the plate and is totally independent of plate's aspect ratio for cases with no residual stresses.

Keywords: vibrational analysis, modified couple stress theory, fully clamped rectangular micro-plates, extended Kantorovich method.

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Authors: Abdusalam Gsiea, Ramadan Al-habashi, Mohamed Atumi, Khaled Atmimi

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We present a theoretical investigation on the structural, electronic properties and vibrational mode of nitrogen impurities in ZnO. The atomic structures, formation and transition energies and vibrational modes of (NO3)i interstitial or NO4 substituting on an oxygen site ZnO were computed using ab initio total energy methods. Based on Local density functional theory, our calculations are in agreement with one interpretation of bound-excition photoluminescence for N-doped ZnO. First-principles calculations show that (NO3)i defects interstitial or NO4 substituting on an Oxygen site in ZnO are important suitable impurity for p-type doping in ZnO. However, many experimental efforts have not resulted in reproducible p-type material with N2 and N2O doping. by means of first-principle pseudo-potential calculation we find that the use of NO or NO2 with O gas might help the experimental research to resolve the challenge of achieving p-type ZnO.

Keywords: DFF, nitrogen, p-type, ZnO

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Authors: Hamza Ouachtouk, Amine Harbi, Said Azerblou, Youssef Naimi, El Mostafa Tace

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This study delves into the structural, vibrational, magnetic, and electronic properties of La₂MMnO₆ double perovskites, where M denotes Ni, Co, and Zn. Recognized for their versatile ionic configurations within the A and B sub-lattices, double perovskite oxides have attracted considerable interest due to their extensive array of physical properties, which include multiferroic behavior, colossal magnetoresistance, and ferroelectric/piezoelectric functionalities. These materials are pivotal for energy-related technologies like solid oxide fuel cells and water-splitting catalysis, attributed to their superior oxygen ion transport and storage capabilities. This research places particular emphasis on La₂NiMnO₆ and La₂CoMnO₆, known for their distinct magnetic, electric, and multiferroic properties, and extends the investigation to La₂ZnMnO₆, synthesized via high-temperature solid-state chemistry. This addition aims to ascertain the impact of zinc substitution on these properties. Structural analysis through X-ray diffraction has confirmed a monoclinic structure within the P2₁/n space group. Comprehensive vibrational studies utilizing infrared and Raman spectroscopy, alongside additional XRD assessments, provide a detailed examination of the dynamic and electronic behaviors of these compounds. The results underscore the significant role of chemical composition in modulating their functional properties. Comparatively, this study highlights that zinc substitution notably alters the electronic and magnetic responses, which could enhance the applicability of these materials in advanced energy technologies. This expanded analysis not only reinforces our understanding of La₂MMnO₆'s physical characteristics but also highlights its potential applications in the next generation of energy solutions.

Keywords: double perovskites, structural analysis, vibrational spectroscopy, magnetic properties, electronic properties, high-temperature solid-state chemistry, La₂MMnO₆, monoclinic structure, x-ray diffraction

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Authors: Jean Marriz M. Manzano, Marc D. Rosales, Magdaleno R. Vasquez Jr., Maria Theresa G. De Leon

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This paper discusses the effects of surface roughness on a cantilever beam vibrational energy harvester. A silicon sample was fabricated using MEMS fabrication processes. When etching silicon using deep reactive ion etching (DRIE) at large etch depths, rougher surfaces are observed as a result of increased response in process pressure, amount of coil power and increased helium backside cooling readings. To account for the effects of surface roughness on the characteristics of the cantilever beam, finite element method (FEM) modeling was performed using actual roughness data from fabricated samples. It was found that when etching about 550um of silicon, root mean square roughness parameter, Sq, varies by 1 to 3 um (at 100um thick) across a 6-inch wafer. Given this Sq variation, FEM simulations predict an 8 to148 Hz shift in the resonant frequency while having no significant effect on the output power. The significant shift in the resonant frequency implies that careful consideration of surface roughness from fabrication processes must be done when designing energy harvesters.

Keywords: deep reactive ion etching, finite element method, microelectromechanical systems, multiphysics analysis, surface roughness, vibrational energy harvester

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Authors: Fazl E. Ahad, Shi Dongyan, Anees Ur Rehman

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Plates are one of the most important structural components used in many industries like aerospace, marine and various other engineering fields and thus motivate designers and engineers to study the vibrational characteristics of these structures. This paper is a review of existing literature on vibration analysis of plates. Focus has been kept on prominent studies related to isotropic plates based on Mindlin plate theory; however few citations on orthotropic plates and higher order shear deformation theories have also been included. All citations are in English language. This review is aimed to provide contemporarily relevant survey of papers on vibrational characteristics of thick plates and will be useful for scientists, designers and researchers to locate important and relevant literature/research quickly.

Keywords: mindlin plates, vibrations, arbitrary boundary conditions, mode shapes, natural frequency

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Authors: Anna Drzewicz, Marzena Tykarska

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The chiral liquid crystal phases form the helicoidal structure, which is characterized by the helical pitch and the helical twist sense. In anticlinic smectic phase with antiferroelectric properties three types of helix temperature dependence have been obtained: increased helical pitch with temperature and right-handed helix, decreased helical pitch with temperature and left-handed helix and the inversion of both. The change of helical twist sense may be observed during the transition from one liquid crystal phase to another or within one phase for the same substance. According to Gray and McDonnell theory, the helical handedness depends on the absolute configuration of the assymetric carbon atom and its position related to the rigid core of the molecule. However, this theory does not explain the inversion of helical twist sense phenomenon. It is supposed, that it may be caused by the presence of different conformers with opposite handendess, which concentration may change with temperature. In this work, the inversion of helical twist sense in the chiral liquid crystals differing in the length of alkyl chain, in the substitution the benzene ring by fluorine atoms and in the type of helix handedness was tested by vibrational spectroscopy (infrared and raman spectroscopy) and by nuclear magnetic resonance spectroscopy. The results obtained from the vibrational spectroscopy confirm the presence of different conformers. Moreover, the analysis of nuclear magnetic resonance spectra is very useful to check, on which structural fragments the change of conformations are important for the change of helical twist sense.

Keywords: helical twist sense, liquid crystals, nuclear magnetic resonance spectroscopy, vibrational spectroscopy

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Authors: Rabah Haoui

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Hypersonic flows around spatial vehicles during their reentry phase in planetary atmospheres are characterized by intense aerothermodynamics phenomena. The aim of this work is to analyze high temperature flows around an axisymmetric blunt body taking into account chemical and vibrational non-equilibrium for air mixture species and the no slip condition at the wall. For this purpose, the Navier-Stokes equations system is resolved by the finite volume methodology to determine the flow parameters around the axisymmetric blunt body especially at the stagnation point and in the boundary layer along the wall of the blunt body. The code allows the capture of shock wave before a blunt body placed in hypersonic free stream. The numerical technique uses the Flux Vector Splitting method of Van Leer. CFL coefficient and mesh size level are selected to ensure the numerical convergence.

Keywords: hypersonic flow, viscous flow, chemical kinetic, dissociation, finite volumes, frozen and non-equilibrium flow

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Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

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Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

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Authors: M. R. Akbari, P. Soleimani, R. Khalili, Sara Akbari

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Analyzing and modeling the vibrational behavior of arched bridges during the earthquake in order to decrease the exerted damages to the structure is a very hard task to do. This item has been done analytically in the present paper for the first time. Due to the importance of building arched bridges as a great structure in the human being civilization and its specifications such as transferring vertical loads to its arcs and the lack of bending moments and shearing forces, this case study is devoted to this special issue. Here, the nonlinear vibration of arched bridges has been modeled and simulated by an arched beam with harmonic vertical loads and its behavior has been investigated by analyzing a nonlinear partial differential equation governing the system. It is notable that the procedure has been done analytically by AGM (Akbari, Ganji Method). Furthermore, comparisons have been made between the obtained results by numerical Method (rkf-45) and AGM in order to assess the scientific validity.

Keywords: new method (AGM), arched beam bridges, angular frequency, harmonic loads

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Authors: Madiha Tariq, Hena Rabbani

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Recently, cavity-optomechanics becomes an extensive research field that has manipulated the mechanical effects of light for coupling of the optical field with other physical objects specifically with regards to dynamical localization. We investigate the dynamical localization (both in momentum and position space) for a vibrational mirror in a Fabry-Pérot cavity driven by a single mode optical field and a transverse probe field. The weak probe field phenomenon results in classical chaos in phase space and spatio temporal dynamics in position |ψ(x)²| and momentum space |ψ(p)²| versus time show quantum localization in both momentum and position space. Also, we discuss the parametric dependencies of dynamical localization for a designated set of parameters to be experimentally feasible. Our work opens an avenue to manipulate the other optical phenomena and applicability of proposed work can be prolonged to turn-able laser sources in the future.

Keywords: dynamical localization, cavity optomechanics, Hamiltonian chaos, probe field

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Authors: Dana Alina Magdas, Nicoleta Simona Vedeanu, Ioana Feher, Rares Stiufiuc

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Food and beverages authentication using rapid and non-expensive analytical tools represents nowadays an important challenge. In this regard, the potential of vibrational techniques in food authentication has gained an increased attention during the last years. For wines discrimination, Raman spectroscopy appears more feasible to be used as compared with IR (infrared) spectroscopy, because of the relatively weak water bending mode in the vibrational spectroscopy fingerprint range. Despite this, the use of Raman technique in wine discrimination is in an early stage. Taking this into consideration, the wine discrimination potential of surface-enhanced Raman scattering (SERS) technique is reported in the present work. The novelty of this study, compared with the previously reported studies, concerning the application of vibrational techniques in wine discrimination consists in the fact that the present work presents the wines differentiation based on the individual signals obtained from deconvoluted spectra. In order to achieve wines classification with respect to variety, geographical origin and vintage, the peaks intensities obtained after spectra deconvolution were compared using supervised chemometric methods like Linear Discriminant Analysis (LDA). For this purpose, a set of 20 white Romanian wines from different viticultural Romanian regions four varieties, was considered. Chemometric methods applied directly to row SERS experimental spectra proved their efficiency, but discrimination markers identification found to be very difficult due to the overlapped signals as well as for the band shifts. By using this approach, a better general view related to the differences that appear among the wines in terms of compositional differentiation could be reached.

Keywords: chemometry, SERS, variety, wines discrimination

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Authors: Babatunde J. Falaye

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In this study, we obtain the approximate analytical solutions of the radial Schrödinger equation for the Deng-Fan diatomic molecular potential by using exact quantization rule approach. The wave functions have been expressed by hypergeometric functions via the functional analysis approach. An extension to rotational-vibrational energy eigenvalues of some diatomic molecules are also presented. It is shown that the calculated energy levels are in good agreement with the ones obtained previously E_nl-D (shifted Deng-Fan).

Keywords: Schrödinger equation, exact quantization rule, functional analysis, Deng-Fan potential

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Authors: Amin Akbari, Dongcai Wang, Huiru Li, Xiaoping Du, Jie Chen

Abstract:

The effect of vibrational force (VF) on accelerating orthodontic tooth movement depends on the level of delivered stimulation to the tooth in terms of peak load (PL), which requires contacts between the tooth and the VF device. A personalized device ensures the contacts, but the resulting PL distribution on the teeth is unknown. Furthermore, it is unclear whether the PL on particular teeth can be adjusted to the prescribed values. The objective of this study was to investigate the efficacy of apersonalized VF device in controlling the level of stimulation on two teeth, the mandibular canines and 2nd molars. A 3-D finite element (FE) model of human dentition, including teeth, PDL, and alveolar bone, was created from the cone beam computed tomography images of an anonymous subject. The VF was applied to the teeth through a VFdevice consisting of a mouthpiece with engraved tooth profile of the subject and a VF source that applied 0.3 N force with the frequency of 30 Hz. The dentition and mouthpiece were meshed using 10-node tetrahedral elements. Interface elements were created at the interfaces between the teeth and the mouthpiece. The upper and lower teeth bite on the mouthpiece to receive the vibration. The depth of engraved individual tooth profile could be adjusted, which was accomplished by adding a layer of material as an interference or removing a layer of material as a clearance to change the PL on the tooth. The interference increases the PL while the clearance decreases it. Fivemouthpiece design cases were simulated, which included a mouthpiece without interference/clearance; the mouthpieces with bilateral interferences on both mandibular canines and 2nd molars with magnitudes of 0.1, 0.15, and 0.2-mm, respectively; and mouthpiece with bilateral 0.3-mm clearances on the four teeth. Then, the force distributions on the entire dentition were compared corresponding to these adjustments. The PL distribution on the teeth is uneven when there is no interference or clearance. Among all teeth, the anterior segment receives the highest level of PL. Adding 0.1, 0.15, and 0.2-mm interferences to the canines and 2nd molars bilaterally leads to increase of the PL on the canines by 10, 62, and 73 percent and on the 2nd molar by 14, 55, and 87 percent, respectively. Adding clearances to the canines and 2nd molars by removing the contactsbetween these teeth and the mouthpiece results in zero PL on them. Moreover, introducing interference to mandibular canines and 2nd molarsredistributes the PL on the entireteeth. The share of the PL on the anterior teeth are reduced. The use of the personalized mouthpiece ensures contactsof the teeth to the mouthpiece so that all teeth can be stimulated. However, the PL distribution is uneven. Adding interference between a tooth and the mouthpiece increases the PL while introducing clearance decreases the PL. As a result, the PL is redistributed. This study confirms that the level of VF stimulation on the individual tooth can be adjusted to a prescribed value.

Keywords: finite element method, orthodontic treatment, stress analysis, tooth movement, vibrational force

Procedia PDF Downloads 224

Authors: R. Unnikrishnan, K. Shankar

Abstract:

In the case of high-speed fighter aircrafts, seat ejection is designed mainly for the safety of the pilot in case of an emergency. Strong windblast due to the high velocity of flight is one main difficulty in clearing the tail of the aircraft. Excessive G-forces generated, immobilizes the pilot from escape. In most of the cases, seats are ejected out of the aircrafts by explosives or by rocket motors attached to the bottom of the seat. Ejection forces are primarily in the vertical direction with the objective of attaining the maximum possible velocity in a specified period of time. The safe ejection parameters are studied to estimate the critical time of ejection for various geometries and velocities of flight. An equivalent analytical 2-dimensional biomechanical model of the human spine has been modelled consisting of vertebrae and intervertebral discs with a lumped mass approach. The 24 vertebrae, which consists of the cervical, thoracic and lumbar regions, in addition to the head mass and the pelvis has been designed as 26 rigid structures and the intervertebral discs are assumed as 25 flexible joint structures. The rigid structures are modelled as mass elements and the flexible joints as spring and damper elements. Here, the motions are restricted only in the mid-sagittal plane to form a 26 degree of freedom system. The equations of motions are derived for translational movement of the spinal column. An ejection force with a linearly increasing acceleration profile is applied as vertical base excitation on to the pelvis. The dynamic vibrational response of each vertebra in time-domain is estimated.

Keywords: biomechanical model, lumped mass, seat ejection, vibrational response

Procedia PDF Downloads 231

Authors: Ninel Kokanyan, Edvard Kokanyan, Anush Movsesyan, Marc D. Fontana

Abstract:

Lithium Niobate (LN) is one of the widely used ferroelectrics having a wide number of applications such as phase-conjugation, holographic storage, frequency doubling, SAW sensors. Furthermore, the possibility of doping with rare-earth ions leads to new laser applications. Ho and Tm dopants seem interesting due to laser emission obtained at around 2 µm. Raman spectroscopy is a powerful spectroscopic technique providing a possibility to obtain a number of information about physicochemical and also optical properties of a given material. Polarized Raman measurements were carried out on Ho and Tm doped LN crystals with excitation wavelengths of 532nm and 785nm. In obtained Raman anti-Stokes spectra, we detect expected modes according to Raman selection rules. In contrast, Raman Stokes spectra are significantly different compared to what is expected by selection rules. Additional forbidden lines are detected. These lines have quite high intensity and are well defined. Moreover, the intensity of mentioned additional lines increases with an increase of Ho or Tm concentrations in the crystal. These additional lines are attributed to emission lines reflecting the photoluminescence spectra of these crystals. It means that in our case we were able to detect, within a very good resolution, in the same Stokes spectrum, the transitions between the electronic states, and the vibrational states as well. The analysis of these data is reported as a function of Ho and Tm content, for different polarizations and wavelengths, of the incident laser beam. Results also highlight additional information about π and σ polarizations of crystals under study.

Keywords: lithium niobate, Raman spectroscopy, luminescence, rare-earth ions doped lithium niobate

Procedia PDF Downloads 221