Search results for: quantum mechanical calculations

Authors: Zahra Sadeghian

Abstract:

This paper reports on the geometrical parameters optimized of the stationary point for the 2,3-Bis(furan-2-yl)pyrazino[2,3-f][1,10]phenanthroline. The calculations are performed using density functional theory (DFT) method at the B3LYP/LanL2DZ level. We determined bond lengths and bond angles values for the compound and calculate the amount of bond hybridization according to the natural bond orbital theory (NBO) too. The energy of frontier orbital (HOMO and LUMO) are computed. In addition, calculated data are accurately compared with the experimental result. This comparison show that the our theoretical data are in reasonable agreement with the experimental values.

Keywords: 2, 3-Bis(furan-2-yl)pyrazino[2, 3-f][1, 10]phenanthroline, density functional theory, theorical calculations, LanL2DZ level, B3LYP level

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Authors: Samaneh Nabavi, Hadi Shirzad, Somayeh Khanjani, Shirin Jalili

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Quantum dots (QDs) are semiconductor nanocrystals that exhibit intrinsic optical and electrical properties that are size dependent due to the quantum confinement effect. Quantum confinement is brought about by the fact that in bulk semiconductor material the electronic structure consists of continuous bands, and that as the size of the semiconductor material decreases its radius becomes less than the Bohr exciton radius (the distance between the electron and electron-hole) and discrete energy levels result. As a result QDs have a broad absorption range and a narrow emission which correlates to the band gap energy (E), and hence QD size. QDs can thus be tuned to give the desired wavelength of fluorescence emission.Due to their unique properties, QDs have attracted considerable attention in different scientific areas. Also, they have been considered for forensic applications in recent years. The ability of QDs to fluoresce up to 20 times brighter than available fluorescent dyes makes them an attractive nanomaterial for enhancing the visualization of latent fingermarks, or poorly developed fingermarks. Furthermore, the potential applications of QDs in the detection of nitroaromatic explosives, such as TNT, based on directive fluorescence quenching of QDs, electron transfer quenching process or fluorescence resonance energy transfer have been paid to attention. DNA analysis is associated tightly with forensic applications in molecular diagnostics. The amount of DNA acquired at a criminal site is inherently limited. This limited amount of human DNA has to be quantified accurately after the process of DNA extraction. Accordingly, highly sensitive detection of human genomic DNA is an essential issue for forensic study. QDs have also a variety of advantages as an emission probe in forensic DNA quantification.

Keywords: forensic science, quantum dots, DNA typing, explosive sensor, fingermark analysis

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Authors: Quan Li, Dongcai Shen, Zhengting Xiao, Xin Liu Mingrui Wu, Licheng Liu, Qin Li, Xianguo Li, Wentai Wang

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Direct electrocatalytic nitrogen oxidation (NOR) provides a promising alternative strategy for synthesizing high-value-added nitric acid from widespread N₂, which overcomes the disadvantages of the Haber-Bosch-Ostwald process. However, the NOR process suffers from the limitation of high N≡N bonding energy (941 kJ mol− ¹), sluggish kinetics, low efficiency and yield. It is a prerequisite to develop more efficient electrocatalysts for NOR. Herein, we synthesized double-shelled CeO₂ hollow spheres (D-CeO₂) and further modified with Ti₃C₂ MXene quantum dots (MQDs) for electrocatalytic N₂ oxidation, which exhibited a NO₃− yield of 71.25 μg h− ¹ mgcat− ¹ and FE of 31.80% at 1.7 V. The unique quantum size effect and abundant edge active sites lead to a more effective capture of nitrogen. Moreover, the double-shelled hollow structure is favorable for N₂ fixation and gathers intermediate products in the interlayer of the core-shell. The in-situ infrared Fourier transform spectroscopy confirmed the formation of *NO and NO₃− species during the NOR reaction, and the kinetics and possible pathways of NOR were calculated by density functional theory (DFT). In addition, a Zn-N₂ reaction device was assembled with D-CeO₂/MQDs as anode and Zn plate as cathode, obtaining an extremely high NO₃− yield of 104.57 μg h− ¹ mgcat− ¹ at 1 mA cm− ².

Keywords: electrocatalytic N₂ oxidation, nitrate production, CeO₂, MXene quantum dots, double-shelled hollow spheres

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Authors: Natarajan Tirupattur Srinivasan

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Quantum mechanics( QM) and (special) relativity (SR) have indeed revolutionized the very thinking of physicists, and the spectacular successes achieved over a century due to these two theories are mind-boggling. However, there is still a strong disquiet among some physicists. While the mathematical structure of these two theories has been established beyond any doubt, their physical interpretations are still being contested by many. Even after a hundred years of their existence, we cannot answer a very simple question, “What is an electron”? Physicists are struggling even now to come to grips with the different interpretations of quantum mechanics with all their ramifications. However, it is indeed strange that the (special) relativity theory of Einstein enjoys many orders of magnitude of “acceptance”, though both theories have their own stocks of weirdness in the results, like time dilation, mass increase with velocity, the collapse of the wave function, quantum jump, tunnelling, etc. Here, in this paper, it would be shown that by postulating an intrinsic internal motion to these enigmatic electrons, one can build a fairly consistent picture of reality, revealing a very simple picture of nature. This is also evidenced by Schrodinger’s ‘Zitterbewegung’ motion, about which so much has been written. This leads to a helical trajectory of electrons when they move in a laboratory frame. It will be shown that the helix is a three-dimensional wave having all the characteristics of our familiar 2D wave. Again, the helix, being a geodesic on an imaginary cylinder, supports ‘quantization’, and its representation is just the complex exponentials matching with the wave function of quantum mechanics. By postulating the instantaneous velocity of the electrons to be always ‘c’, the velocity of light, the entire relativity comes alive, and we can interpret the ‘time dilation’, ‘mass increase with velocity’, etc., in a very simple way. Thus, this model unifies both QM and SR without the need for a counterintuitive postulate of Einstein about the constancy of the velocity of light for all inertial observers. After all, if the motion of an inertial frame cannot affect the velocity of light, the converse that this constant also cannot affect the events in the frame must be true. But entire relativity is about how ‘c’ affects time, length, mass, etc., in different frames.

Keywords: quantum reconstruction, special theory of relativity, quantum mechanics, zitterbewegung, complex wave function, helix, geodesic, Schrodinger’s wave equations

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Authors: Aydin Azizi, Ahmed Al. Azizi

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Mechanical seals are essential components in centrifugal pumps since they help in controlling leaking out of the liquid that is pumped under pressure. Unlike the common types of packaging, mechanical seals are highly efficient and they reduce leakage by a great extent. However, all multiphase mechanical seals leak and they are subject to failure. Some of the factors that have been recognized to their failure include excessive heating, open seal faces, as well as environment related factors that trigger failure of the materials used to manufacture seals. The proposed research study will explore the failure of multiphase mechanical seal in centrifugal pumps. The objective of the study includes how to reduce the failure in multiphase mechanical seals and to make them more efficient.

Keywords: mechanical seals, centrifugal pumps, multi phase failure, excessive heating

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Authors: Roger Yu

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A numerical scheme has been developed to solve wave equations for chaotic systems such as stadium-shaped cavity. The same numerical method can also be used for finding wave properties of rectangle cavities with randomly placed obstacles. About 30k eigenvalues have been obtained accurately on a normal circumstance. For comparison, we also initiated an experimental study which determines both eigenfrequencies and eigenfunctions of a stadium-shaped cavity using pulse and normal mode analyzing techniques. The acoustic cavity was made adjustable so that the transition from nonchaotic (circle) to chaotic (stadium) waves can be investigated.

Keywords: quantum dot, chaos, numerical method, eigenvalues

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Authors: Amir Shariffar, Haider Salman, Tanveer Siddique, Omar Manasreh

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According to the recent studies on metal-oxide memristors, researchers tend to improve the stability, endurance, and uniformity of resistive switching (RS) behavior in memristors. Specifically, the main challenge is to prevent abrupt ruptures in the memristor’s filament during the RS process. To address this problem, we are proposing a low-cost hybrid structure of metal oxide quantum dots (QDs) and thin films to control the formation of filaments in memristors. We aim to use metal oxide quantum dots because of their unique electronic properties and quantum confinement, which may improve the resistive switching behavior. QDs have discrete energy spectra due to electron confinement in three-dimensional space. Because of Coulomb repulsion between electrons, only a few free electrons are contained in a quantum dot. This fact might guide the growth direction for the conducting filaments in the metal oxide memristor. As a result, it is expected that QDs can improve the endurance and uniformity of RS behavior in memristors. Moreover, we use a hybrid structure of intrinsic n-type quantum dots and p-type thin films to introduce a potential barrier at the junction that can smooth the transition between high and low resistance states. A bottom-up approach is used for fabricating the proposed memristor using different types of metal-oxide QDs and thin films. We synthesize QDs including, zinc oxide, molybdenum trioxide, and nickel oxide combined with spin-coated thin films of titanium dioxide, copper oxide, and hafnium dioxide. We employ fluorine-doped tin oxide (FTO) coated glass as the substrate for deposition and bottom electrode. Then, the active layer composed of one type of quantum dots, and the opposite type of thin films is spin-coated onto the FTO. Lastly, circular gold electrodes are deposited with a shadow mask by using electron-beam (e-beam) evaporation at room temperature. The fabricated devices are characterized using a probe station with a semiconductor parameter analyzer. The current-voltage (I-V) characterization is analyzed for each device to determine the conduction mechanism. We evaluate the memristor’s performance in terms of stability, endurance, and retention time to identify the optimal memristive structure. Finally, we assess the proposed hypothesis before we proceed to the optimization process for fabricating the memristor.

Keywords: memristor, quantum dot, resistive switching, thin film

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Authors: Nadia Ezzat Al-Kirbasee, Ahlam Hussein Hassan, Shatha Raheem Helal Alhimidi, Doaa Ezzat Al-Kirbasee, Muhsen Abood Muhsen Al-Ibadi

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Through DFT/QTAIM calculations, we have provided new insights into the nature of the M-M, M-H, M-O, and M-C bonds of the (Cp*Ru)n(Cp*Os)3−n(μ3-O)2(μ-H)(Cp* = η5-C5Me5, n= 3,2,1,0). The topological analysis of the electron density reveals important details of the chemical bonding interactions in the clusters. Calculations confirm the absence of bond critical points (BCP) and the corresponding bond paths (BP) between Ru-Ru, Ru-Os, and Os-Os. The position of bridging hydrides and Oxo atoms coordinated to Ru-Ru, Ru-Os, and Os-Os determines the distribution of the electron densities and which strongly affects the formation of the bonds between these transition metal atoms. On the other hand, the results confirm that the four clusters contain a 6c–12e and 4c–2e bonding interaction delocalized over M3(μ-H)(μ-O)2 and M3(μ-H), respectively, as revealed by the non-negligible delocalization indexes calculations. The small values for electron density ρ(b) above zero, together with the small values, again above zero, for laplacian ∇2ρ(b) and the small negative values for total energy density H(b) are shown by the Ru-H, Os-H, Ru-O, and Os-O bonds in the four clusters are typical of open shell interactions. Also, the topological data for the bonds between Ru and Os atoms with the C atoms of the pentamethylcyclopentadienyl (Cp*) ring ligands are basically similar and show properties very consistent with open shell interactions in the QTAIM classification.

Keywords: metal-metal and metal-ligand interactions, organometallic complexes, topological analysis, DFT and QTAIM analyses

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Authors: H. Assaedi, F. U. A. Shaikh, I. M. Low

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This paper presents the effects of mixing procedures on mechanical properties of flyash-based geopolymer matrices containing nanosilica (NS) at 0.5%, 1.0%, 2.0%, and 3.0% by wt.. Comparison is made with conventional mechanical dry-mixing of NS with flyash and wet-mixing of NS in alkaline solutions. Physical and mechanical properties are investigated using X-Ray Diffraction (XRD) and Scanning Electron Microscope (SEM). Results show that generally the addition of NS particles enhanced the microstructure and improved flexural and compressive strengths of geopolymer nanocomposites. However, samples prepared using dry-mixing approach demonstrate better physical and mechanical properties than wet-mixing of NS.

Keywords: geopolymer, nano-silica, dry mixing, wet mixing, physical properties, mechanical properties

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Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Souidi, A. Abbad, T. Lantri, Z. Aziz, A. Zitouni

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The electronic and magnetic structures of double perovskite Ba2MnMoO6 are systematically investigated using the first principle method of the Full Potential Linear Augmented Plane Waves Plus the Local Orbitals (FP-LAPW+LO) within the Local Spin Density Approximation (LSDA) and the Generalized Gradient Approximation (GGA). In order to take into account the strong on-site Coulomb interaction, we included the Hubbard correlation terms: LSDA+U and GGA+U approaches. Whereas half-metallic ferromagnetic character is observed due to dominant Mn spin-up and Mo spin-down contributions insulating ground state is obtained. The LSDA+U and GGA+U calculations yield better agreement with the theoretical and the experimental results than LSDA and GGA do.

Keywords: electronic structure, double perovskite, first principles, Ba2MnMoO6, half-metallic

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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: Bentata Samir, Bendahma Fatima

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We have numerically studied the random trimer barrier AlxGa1-xAs superlattices (RTBSL). Such systems consist of two different structures randomly distributed along the growth direction, with the additional constraint that the barriers of one kind appear in triply. An explicit formula is given for evaluating the transmission coefficient of superlattices (SL's) in intentional correlated disorder. We have specially investigated the effect of aluminum concentration on the laser wavelength. We discuss the impact of the aluminum concentration associated with the structure profile on the laser wavelengths.

Keywords: superlattices, transfer matrix method, transmission coefficient, quantum laser

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Authors: Csilla Dudás, Éva Böszörményi, Bence Kutus, István Pálinkó, Pál Sipos

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In this study the behavior of alpha-D-isosaccharinate (2-hydroxymethyl-3-deoxy-D-erythro-pentonate, ISA−) in alkaline medium in the presence of calcium was studied. At first the Ca–ISA system was studied by Ca-ion selective electrode (Ca-ISE) in neutral medium at T = 25 °C and I = 1 M NaCl to determine the formation constant of the CaISA+ monocomplex, which was found to be logK = 1.01 ± 0.01 for the reaction of Ca2+ + ISA– = CaISA+. In alkaline medium pH potentiometric titrations were carried out to determine the composition and stability constant of the complex(es) formed. It was found that in these systems above pH = 12.5 the predominant species is the CaISAOH complex. Its formation constant was found to be logK = 3.04 ± 0.05 for the reaction of Ca2+ + ISA– + H2O = CaISAOH + H+ at T = 25 °C and I = 1 M NaCl. Solubility measurements resulted in data consistent with those of the potentiometric titrations. Temperature dependent NMR spectra showed that the slow exchange range between the complex and the free ligand is below 5 °C. It was also showed that ISA– acts as a multidentate ligand forming macrochelate Ca-complexes. The structure of the complexes was determined by using ab initio quantum chemical calculations.

Keywords: Ca-ISE potentiometry, calcium complexes, isosaccharinate ion, NMR spectroscopy, pH potentiometry

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Authors: M. Al Huwayz, A. Salhi, S. Alhassan, S. Alotaibi, A. Almalki, M.Almunyif, A. Alhassni, M. Henini

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Recently, there has been much research carried out to investigate quantum dots (QDs) lasers with the aim to increase the gain of quantum well lasers. However, one of the difficulties with these structures is that electrically active defects can lead to serious issues in the performance of these devices. It is therefore essential to fully understand the types of defects introduced during the growth and/or the fabrication process. In this study, the effects of Gamma radiation on the electrically active defects in p-i-n InAs/InGaAsQDs laser structures grown by Molecular Beam Epitaxy (MBE) technique on GaAs substrates were investigated. Deep Level Transient Spectroscopy (DLTS), current-voltage (I-V), and capacitance-voltage (C-V) measurements were performed to explore these effects on the electrical properties of these QDs lasers. I-V measurements showed that as-grown sample had better electrical properties than the irradiated sample. However, DLTS and Laplace DLTS measurements at different reverse biases revealed that the defects in the-region of the p-i-n structures were decreased in the irradiated sample. In both samples, a trap with an activation energy of ~ 0.21 eV was assigned to the well-known defect M1 in GaAs layers

Keywords: quantum dots laser structures, gamma radiation, DLTS, defects, nAs/IngaAs

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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: M. Al Azri, M. Elzain, K. Bouziane, S. M. Chérif

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The electronic and magnetic properties of 6H-SiC with Mn impurities have been calculated using ab-initio calculations. Various configurations of Mn sites and Si and C vacancies were considered. The magnetic coupling between the two Mn atoms at substitutional and interstitials sites with and without vacancies is studied as a function of Mn atoms interatomic distance. It was found that the magnetic interaction energy decreases with increasing distance between the magnetic atoms. The energy levels appearing in the band gap due to vacancies and due to Mn impurities are determined. The calculated DOS’s are used to analyze the nature of the exchange interaction between the impurities. The band coupling model based on the p-d and d-d level repulsions between Mn and SiC has been used to describe the magnetism observed in each configuration. Furthermore, the impacts of applying U to Mn-d orbital on the magnetic moment have also been investigated. The results are used to understand the experimental data obtained on Mn- 6H-SiC (as-implanted and as –annealed) for various Mn concentration (CMn = 0.7%, 1.6%, 7%).

Keywords: ab-initio calculations, diluted magnetic semiconductors, magnetic properties, silicon carbide

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Authors: Hyunho Shin, Jaekwang Jung, Jeongho Park, Sungwon Hwang

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For the application of graphene quantum dots (GQDs) to optoelectronic nanodevices, it is of critical importance to understand the mechanisms which result in novel phenomena of their light absorption/emission. The optical transitions are known to be available up to ~6 eV in GQDs, especially useful for ultraviolet (UV) photodetectors (PDs). Here, we present size-dependent shape/edge-state variations of GQDs and visible photoluminescence (PL) showing anomalous size dependencies. With varying the average size (da) of GQDs from 5 to 35 nm, the peak energy of the absorption spectra monotonically decreases, while that of the visible PL spectra unusually shows nonmonotonic behaviors having a minimum at diameter ∼17 nm. The PL behaviors can be attributed to the novel feature of GQDs, that is, the circular-to-polygonal-shape and corresponding edge-state variations of GQDs at diameter ∼17 nm as the GQD size increases, as demonstrated by high resolution transmission electron microscopy. We believe that such a comprehensive scheme in designing device architecture and the structural formulation of GQDs provides a device for practical realization of environmentally benign, high performance flexible devices in the future.

Keywords: graphene, quantum dot, size, photoluminescence

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Authors: Somnath Bhattachryya, Montree Bunruangses, Somchat Sonasang, Preecha Yupapin

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In this study and research on meditation and insight, the design and experiment with electronic circuits to manipulate the meditators' mental circles that call the chakras to have the same size is proposed. The shape of the circuit is 4-ports, called an add-drop multiplexer, that studies the meditation structure called the four-mindfulness foundation, then uses an AC power signal as an input instead of the meditation time function, where various behaviors with the method of re-filtering the signal (successive filtering), like eight noble paths. Start by inputting a signal at a frequency that causes the velocity of the wave on the perimeter of the circuit to cause particles to have the speed of light in a vacuum. The signal changes from electromagnetic waves and matter waves according to the velocity (frequency) until it reaches the point of the relativistic limit. The electromagnetic waves are transformed into photons with properties of wave-particle overcoming the limits of the speed of light. As for the matter wave, it will travel to the other side and cannot pass through the relativistic limit, called a shadow signal (echo) that can have power from increasing speed but cannot create speed faster than light or insight. In the experiment, the only the side where the velocity is positive, only where the speed above light or the corresponding frequency indicates intelligence. Other side(echo) can be done by changing the input signal to the other side of the circuit to get the same result. But there is no intelligence or speed beyond light. It is also used to study the stretching, contraction of time and wormholes that can be applied for teleporting, Bose-Einstein condensate and teleprinting, quantum telephone. The teleporting can happen throughout the system with wave-particle and echo, which is when the speed of the particle is faster than the stretching or contraction of time, the particle will submerge in the wormhole, when the destination and time are determined, will travel through the wormhole. In a wormhole, time can determine in the future and the past. The experimental results using the microstrip circuit have been found to be by the principle of quantum relativity, which can be further developed for both tools and meditation practitioners for quantum technology.

Keywords: quantu meditation, insight picture, quantum circuit, absolute time, teleportation

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Authors: Santosh Kaware, Dnyandeo Patil, Moninder Modgil, Hemant Bhoir, Debendra Behera

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The Unified Field Theory has been an area of intensive research since many decades. This paper focuses on philosophy and metaphysics of unified field theory at Planck scale - and its relationship with super string theory and Quantum Vacuum Dynamic Physics. We examined the epistemology of questions such as - (1) what is the Unified Field of universe? (2) can it actually - (a) permeate the complete universe - or (b) be localized in bound regions of the universe - or, (c) extend into the extra dimensions? - -or (d) live only in extra dimensions? (3) What should be the emergent ontological properties of Unified field? (4) How the universe is manifesting through its Quantum Vacuum energies? (5) How is the space time metric coupled to the Unified field? We present a number of ansatz - which we outline below. It is proposed that the unified field possesses consciousness as well as a memory - a recording of past history - analogous to ‘Consistent Histories’ interpretation of quantum mechanics. We proposed Planck scale geometry of Unified Field with circle like topology and having 32 energy points on its periphery which are the connected to each other by 10 dimensional meta-strings which are sources for manifestation of different fundamentals forces and particles of universe through its Quantum Vacuum energies. It is also proposed that the sub energy levels of ‘Conscious Unified Field’ are used for the process of creation, preservation and rejuvenation of the universe over a period of time by means of negentropy. These epochs can be for the complete universe, or for localized regions such as galaxies or cluster of galaxies. It is proposed that Unified field operates through geometric patterns of its Quantum Vacuum energies - manifesting as various elementary particles by giving spins to zero point energy elements. Epistemological relationship between unified field theory and super-string theories is examined. Properties of ‘consciousness’ and 'memory' cascades from universe, into macroscopic objects - and further onto the elementary particles - via a fractal pattern. Other properties of fundamental particles - such as mass, charge, spin, iso-spin also spill out of such a cascade. The manifestations of the unified field can reach into the parallel universes or the ‘multi-verse’ and essentially have an existence independent of the space-time. It is proposed that mass, length, time scales of the unified theory are less than even the Planck scale - and can be called at a level which we call that of 'Super Quantum Gravity (SQG)'.

Keywords: super string theory, Planck scale geometry, negentropy, super quantum gravity

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Authors: Yoshinori Kitsutaka, Kusumi Shingo, Matsuzawa Koichi, Kunieda Yoichiro, Yagisawa Yasuei

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In this study, the pull-out properties of various mechanical anchor bolts embedded in concrete were investigated. Five kinds of mechanical anchor bolts were selected which were ordinarily used for concrete anchoring. Tensile tests for mechanical anchor bolts embedded in φ300mm x 100mm size concrete were conducted to measure the load - load displacement curves. The loading conditions were a monotonous loading and a repeating loading. The fracture energy for each mechanical anchor bolts was estimated by the analysis of consumed energy calculated by the load - load displacement curve. The effect of the types of mechanical anchor bolts on the pull-out properties of concrete subjected in monotonous loading and a repeating loading was cleared.

Keywords: concrete, cyclic loading, mechanical anchor bolt, pull-out strength

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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: M. Fakhim Lamrani, M. Ouchri, M. Belaiche, El Kenz, M. Loulidi, A. Benyoussef

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Electronic and magnetic calculations based on density functional theory within the generalized gradient approximation for II-VI compound semiconductor TiO2 doped with single impurity Os and Mo; these compounds are a half metallic ferromagnet in their ground state with a total magnetic moment of 2 μB for both systems. Then, TiO2 doped with double impurities Os and Mo have been performed. As result, Ti1-2xOsxMoxO2 with x=0.065 is half-metallic antiferromagnets with 100% spin polarization of the conduction electrons crossing the Fermi level, without showing a net magnetization. Moreover, Ti14OsMoO32 compound is stable energetically than Ti1-xMoxO2 and Ti1-xOsxO2. The antiferromagnetic interaction in Ti1-2xOsxMoxO2 system is attributed to the double exchange mechanism, and the latter could also be the origin of their half metallic.

Keywords: diluted magnetic semiconductor, half-metallic antiferromagnetic, augmented spherical wave method

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Authors: Meriem Boukais, B. Dennai, A. Ould- Abbas

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The efficiency of SiGe solar cells might be improved by a wide-band-gap window layer. In this work we were simulated using the one dimensional simulation program called analysis of microelectronic and photonic structures (AMPS-1D). In the modeling, the thickness of silicon window was varied from 80 to 150 nm. The rest of layer’s thicknesses were kept constant, by varying thickness of window layer the simulated device performance was demonstrate in the form of current-voltage (I-V) characteristics and quantum efficiency (QE).

Keywords: modeling, SiGe, AMPS-1D, quantum efficiency, conversion, efficiency

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Authors: C. P. Autry, A.W. Roscoe

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Authentication protocols based on public key infrastructure (PKI) and trusted third party (TTP) are no longer adequate for industrial scale IoT networks thanks to issues such as low compute and power availability, the use of widely distributed and commercial off-the-shelf (COTS) systems, and the increasingly sophisticated attackers and attacks we now have to counter. For example, there is increasing concern about nation-state-based interference and future quantum computing capability. We have examined this space from first principles and have developed several approaches to group and point-to-point authentication for IoT that do not depend on the use of a centralised client-server model. We emphasise the use of quantum resistant primitives such as strong cryptographic hashing and the use multi-factor authentication.

Keywords: authentication, enterprise IoT cybersecurity, PKI/TTP, IoT space

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Authors: Boukais Meriem, B. Dennai, A. Ould-Abbas

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The efficiency of SiGe solar cells might be improved by a wide-band-gap window layer. In this work we were simulated using the one dimensional simulation program called analysis of microelectronic and photonic structures (AMPS-1D). In the simulation, the thickness of silicon window was varied from 80 to 150 nm. The rest of layer’s thicknesses were kept constant, by varying thickness of window layer the simulated device performance was demonstrate in the form of current-voltage (I-V) characteristics and quantum efficiency (QE).

Keywords: SiGe, AMPS-1D, simulation, conversion, efficiency, quantum efficiency

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Authors: Pradthana Sianglam, Wittaya Ngeontae

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A new approach for the fabrication of cadmium ion (Cd2+) sensor is demonstrated. The detection principle is based on the in-situ generation of cadmium sulfide quantum dots (CdS QDs) in the presence of chiral thiol containing compound and detection by the circular dichroism spectroscopy (CD). Basically, the generation of CdS QDs can be done in the presence of Cd2+, sulfide ion and suitable capping compounds. In addition, the strong CD signal can be recorded if the generated QDs possess chiral property (from chiral capping molecule). Thus, the degree of CD signal change depends on the number of the generated CdS QDs which can be related to the concentration of Cd2+ (excess of other components). In this work, we use the mixture of cysteamine (Cys) and L-Penicillamine (LPA) as the capping molecules. The strong CD signal can be observed when the solution contains sodium sulfide, Cys, LPA, and Cd2+. Moreover, the CD signal is linearly related to the concentration of Cd2+. This approach shows excellence selectivity towards the detection of Cd2+ when comparing to other cation. The proposed CD sensor provides low limit detection limits around 70 µM and can be used with real water samples with satisfactory results.

Keywords: circular dichroism sensor, quantum dots, enaniomer, in-situ generation, chemical sensor, heavy metal ion

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Authors: Yan Zeng, Li Tao, Liujun Han, Tianye Zhang, Yongan Yu, Kaijun Ma, Long Chen

Abstract:

Mechanical asphyxia is one of the main cause of death; however, death by mechanical asphyxia may be difficult to prove in court, particularly in cases in which corpses exhibit no obvious signs of asphyxia. To identify a credible biomarker of asphyxia, we first examined the expression levels of all the mRNAs in human cardiac tissue specimens subjected to mechanical asphyxia and compared these expression levels with those of the corresponding mRNAs in specimens subjected to craniocerebral injury. A total of 119 differentially expressed mRNAs were selected and the expression levels of these mRNAs were examined in 44 human cardiac tissue specimens subjected to mechanical asphyxia, craniocerebral injury, hemorrhagic shock and other causes of death. We found that DUSP1 and KCNJ2 were up-regulated in tissue specimens of mechanical asphyxia compared with control tissues, with no significant correlation between age, environmental temperature and PMI, indicating that DUSP1 and KCNJ2 may associate with mechanical asphyxia-induced death and can thus serve as useful biomarkers of death by mechanical asphyxia.

Keywords: mechanical asphyxia, biomarkers, DUSP1, KCNJ2, cardiac tissue

Procedia PDF Downloads 267

Authors: A. Abdikian

Abstract:

Propagation of nonlinear acoustic wave in dense electron-positron (e-p) plasmas in the presence of an external magnetic field and stationary ions (to neutralize the plasma background) is studied. By means of the quantum hydrodynamics model and applying the reductive perturbation method, the Zakharov-Kuznetsov equation is derived. Using the bifurcation theory of planar dynamical systems, the compressive structure of electrostatic solitary wave and periodic travelling waves is found. The numerical results show how the ion density ratio, the ion cyclotron frequency, and the direction cosines of the wave vector affect the nonlinear electrostatic travelling waves. The obtained results may be useful to better understand the obliquely nonlinear electrostatic travelling wave of small amplitude localized structures in dense magnetized quantum e-p plasmas and may be applicable to study the particle and energy transport mechanism in compact stars such as the interior of massive white dwarfs etc.

Keywords: bifurcation theory, phase portrait, magnetized electron-positron plasma, the Zakharov-Kuznetsov equation

Procedia PDF Downloads 218

Authors: Ahmed Ait Hou

Abstract:

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

Procedia PDF Downloads 92

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

Abstract:

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

Procedia PDF Downloads 131