Search results for: quantum chemical computation

Authors: Nguyen Thu Huong, Nguyen Quang Bau

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The Hall Coefficient (HC) and the Magnetoresistance (MR) have been studied in two-dimensional systems. The HC and the MR in Rectangular Quantum Wire (RQW) subjected to a crossed DC electric field and magnetic field in the presence of a Strong Electromagnetic Wave (EMW) characterized by electric field are studied in this work. Using the quantum kinetic equation for electrons interacting with optical phonons, we obtain the analytic expressions for the HC and the MR with a dependence on magnetic field, EMW frequency, temperatures of systems and the length characteristic parameters of RQW. These expressions are different from those obtained for bulk semiconductors and cylindrical quantum wires. The analytical results are applied to GaAs/GaAs/Al. For this material, MR depends on the ratio of the EMW frequency to the cyclotron frequency. Indeed, MR reaches a minimum at the ratio 5/4, and when this ratio increases, it tends towards a saturation value. The HC can take negative or positive values. Each curve has one maximum and one minimum. When magnetic field increases, the HC is negative, achieves a minimum value and then increases suddenly to a maximum with a positive value. This phenomenon differs from the one observed in cylindrical quantum wire, which does not have maximum and minimum values.

Keywords: hall coefficient, rectangular quantum wires, electron-optical phonon interaction, quantum kinetic equation

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Authors: Muna Tabuni

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The paper contains an investigation on the special properties of the zeros of the analytic representations of finite quantum systems. These zeros and their paths completely define the finite quantum system. The present paper studies the construction of the analytic representation from its zeros. The analytic functions of finite quantum systems are introduced. The zeros of the analytic theta functions and their paths have been studied. The analytic function f(z) have exactly d zeros. The analytic function has been constructed from its zeros.

Keywords: construction, analytic, representation, zeros

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Authors: H. Elmsellem, A. Aouniti, S. Radi, A. Chetouani, B. Hammouti

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The synthesis of new organic molecules offers various molecular structures containing heteroatoms and substituents for corrosion protection in acid pickling of metals. The most synthesized compounds are the nitrogen heterocyclic compounds, which are known to be excellent complex or chelate forming substances with metals. The choice of the inhibitor is based on two considerations: first it could be synthesized conveniently from relatively cheap raw materials, secondly, it contains the electron cloud on the aromatic ring or, the electro negative atoms such as nitrogen and oxygen in the relatively long chain compounds. In the present study, (NE)‐2‐methyl‐N‐(thiophen‐2‐ylmethylidene) aniline(T) was synthesized and its inhibiting action on the corrosion of mild steel in 1 M hydrochloric acid was examined by different corrosion methods, such as weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The experimental results suggest that this compound is an efficient corrosion inhibitor and the inhibition efficiency increases with the increase in inhibitor concentration. Adsorption of this compound on mild steel surface obeys Langmuir’s isotherm. Correlation between quantum chemical calculations and inhibition efficiency of the investigated compound is discussed using the Density Functional Theory method (DFT).

Keywords: mild steel, Schiff base, inhibition, corrosion, HCl, quantum chemical

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Authors: Hany M. Abd El-Lateef

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Two novel Schiff bases, 5-bromo-2-[(E)-(pyridin-3-ylimino) methyl] phenol (HBSAP) and 5-bromo-2-[(E)-(quinolin-8-ylimino) methyl] phenol (HBSAQ) have been synthesized. They have been characterized by elemental analysis and spectroscopic techniques (UV–Vis, IR and NMR). Moreover, the molecular structure of HBSAP and HBSAQ compounds are determined by single crystal X-ray diffraction technique. The inhibition activity of HBSAP and HBSAQ for carbon steel in 3.5 %NaCl+0.1 M HCl for both short and long immersion time, at different temperatures (20-50 ºC), was investigated using electrochemistry and surface characterization. The potentiodynamic polarization shows that the inhibitors molecule is more adsorbed on the cathodic sites. Its efficiency increases with increasing inhibitor concentrations (92.8 % at the optimal concentration of 10-3 M for HBSAQ). Adsorption of the inhibitors on the carbon steel surface was found to obey Langmuir’s adsorption isotherm with physical/chemical nature of the adsorption, as it is shown also by scanning electron microscopy. Further, the electronic structural calculations using quantum chemical methods were found to be in a good agreement with the results of the experimental studies.

Keywords: carbon steel, Schiff bases, corrosion inhibition, SEM, electrochemical techniques

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Authors: Li Li, Lei Wang, Chenglin Du, Mengxin Ren, Xinzheng Zhang, Wei Cai, Jingjun Xu

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Strong coupling between excitons of quantum dots and plasmons in nanocavites can be realized at room temperature due to the strong confinement of the plasmon fields, which offers building blocks for quantum information systems or ultralow-power switches and lasers. In this work, by using cathodoluminescence, ultrastrong coupling with Rabi splitting above 1 eV between breathing plasmons in Aluminum metal-insulator-metal (MIM) cavity and excited state of CdZnS/ZnS quantum dots was reported in near-UV spectrum. Analytic analysis and full-wave electromagnetic simulations provide the evidence for the strong coupling and confirm the hybridization of the QDs exciton and LSP breathing mode. This study opens the way for new emerging applications based on strongly coupled light-matter states all over the visible region down to ultra-violet frequencies.

Keywords: breathing mode, plasmonics, quantum dot, strong coupling, ultraviolet

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Authors: J. V. Gonzalez Fernandez, T. Mozume, S. Gozu, A. Lastras Martinez, L. F. Lastras Martinez, J. Ortega Gallegos, R. E. Balderas Navarro

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We report on a theoretical-experimental study of photoreflectance anisotropy (PRA) spectroscopy of coupled double quantum wells. By probing the in-plane interfacial optical anisotropies, we demonstrate that PRA spectroscopy has the capacity to detect and distinguish layers with quantum dimensions. In order to account for the experimental PRA spectra, we have used a theoretical model at k=0 based on a linear electro-optic effect through a piezoelectric shear strain.

Keywords: coupled double quantum well (CDQW), linear electro-optic (LEO) effect, photoreflectance anisotropy (PRA), piezoelectric shear strain

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Authors: A. Maghari, V. M. Maleki

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In this paper, we present a quantum statistical mechanical formulation from our recently analytical expressions for partial-wave transition matrix of a three-particle system. We report the quantum reactive cross sections for three-body scattering processes 1 + (2,3)-> 1 + (2,3) as well as recombination 1 + (2,3) -> 2 + (3,1) between one atom and a weakly-bound dimer. The analytical expressions of three-particle transition matrices and their corresponding cross-sections were obtained from the three-dimensional Faddeev equations subjected to the rank-two non-local separable potentials of the generalized Yamaguchi form. The equilibrium quantum statistical mechanical properties such partition function and equation of state as well as non-equilibrium quantum statistical properties such as transport cross-sections and their corresponding transport collision integrals were formulated analytically. This leads to obtain the transport properties, such as viscosity and diffusion coefficient of a moderate dense gas.

Keywords: statistical mechanics, nonlocal separable potential, three-body interaction, faddeev equations

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Authors: Iwan Setiawan, Bobby Eka Gunara, Katshuhiro Nakamura

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The theory to accelerate system on quantum dynamics has been constructed to get the desired wave function on shorter time. This theory is developed on adiabatic quantum dynamics which any regulation is done on wave function that satisfies Schrödinger equation. We show accelerated manipulation of WFs with the use of a parameter-dependent in asymmetric double-well potential and also when it’s influenced by electromagnetic fields.

Keywords: driving potential, Adiabatic Quantum Dynamics, regulation, electromagnetic field

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Authors: M. Helen

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Chemical graph serves as a convenient model for any real or abstract chemical system. Dendrimers are novel three dimensional hyper branched globular nanopolymeric architectures. Drug delivery scientists are especially enthusiastic about possible utility of dendrimers as drug delivery tool. Dendrimers like poly L lysine (PLL), poly-propylene imine (PPI) and poly-amidoamine (PAMAM), etc., are used as gene carrier in drug delivery system because of their chemical characteristics. These characteristics of chemical compounds are analysed using topological indices (invariants under graph isomorphism) such as Wiener index, Zagreb index, etc., Prof. V. R. Kulli motivated by the application of Zagreb indices in finding the total π energy and derived Gourava indices which is an improved version over Zagreb indices. In this paper, we study the structure of PLL-Dendrimer that has the following applications: reduction in toxicity, colon delivery, and topical delivery. Also, we determine first and second Gourava indices, first and second hyper Gourava indices, product and sum connectivity Gourava indices for PLL-Dendrimer. Gourava Indices have found applications in Quantitative Structure-Property Relationship (QSPR)/ Quantitative Structure-Activity Relationship (QSAR) studies.

Keywords: connectivity Gourava indices, dendrimer, Gourava indices, hyper GouravaG indices

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Authors: Gabriella Dravecz, László Péter, Zsolt Kis

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Abstract— The growth of optical LiNbO3 single crystal and its physical and chemical properties are well known on the macroscopic scale. Nowadays the rare-earth doped single crystals became important for coherent quantum optical experiments: electromagnetically induced transparency, slow down of light pulses, coherent quantum memory. The expansion of applications is increasingly requiring the production of nano scaled LiNbO3 particles. For example, rare-earth doped nanoscaled particles of lithium niobate can be act like single photon source which can be the bases of a coding system of the quantum computer providing complete inaccessibility to strangers. The polyol method is a chemical synthesis where oxide formation occurs instead of hydroxide because of the high temperature. Moreover the polyol medium limits the growth and agglomeration of the grains producing particles with the diameter of 30-200 nm. In this work nano scaled LiNbO3 was prepared by the polyol method. The starting materials (niobium oxalate and LiOH) were diluted in H2O2. Then it was suspended in ethylene glycol and heated up to about the boiling point of the mixture with intensive stirring. After the thermal equilibrium was reached, the mixture was kept in this temperature for 4 hours. The suspension was cooled overnight. The mixture was centrifuged and the particles were filtered. Dynamic Light Scattering (DLS) measurement was carried out and the size of the particles were found to be 80-100 nms. This was confirmed by Scanning Electron Microscope (SEM) investigations. The element analysis of SEM showed large amount of Nb in the sample. The production of LiNbO3 nano particles were succesful by the polyol method. The agglomeration of the particles were avoided and the size of 80-100nm could be reached.

Keywords: lithium-niobate, nanoparticles, polyol, SEM

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Authors: Mohamad Saab, Florent Real, Francois Virot, Laurent Cantrel, Valerie Vallet

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All spent nuclear fuel reprocessing plants use the PUREX process (Plutonium Uranium Refining by Extraction), which is a liquid-liquid extraction method. The organic extracting solvent is a mixture of tri-n-butyl phosphate (TBP) and hydrocarbon solvent such as hydrogenated tetra-propylene (TPH). By chemical complexation, uranium and plutonium (from spent fuel dissolved in nitric acid solution), are separated from fission products and minor actinides. During a normal extraction operation, uranium is extracted in the organic phase as the UO₂(NO₃)₂(TBP)₂ complex. The TBP solvent can form an explosive mixture called red oil when it comes in contact with nitric acid. The formation of this unstable organic phase originates from the reaction between TBP and its degradation products on the one hand, and nitric acid, its derivatives and heavy metal nitrate complexes on the other hand. The decomposition of the red oil can lead to violent explosive thermal runaway. These hazards are at the origin of several accidents such as the two in the United States in 1953 and 1975 (Savannah River) and, more recently, the one in Russia in 1993 (Tomsk). This raises the question of the exothermicity of reactions that involve TBP and all other degradation products, and calls for a better knowledge of the underlying chemical phenomena. A simulation tool (Alambic) is currently being developed at IRSN that integrates thermal and kinetic functions related to the deterioration of uranyl nitrates in organic and aqueous phases, but not of the n-butyl phosphate. To include them in the modeling scheme, there is an urgent need to obtain the thermodynamic and kinetic functions governing the deterioration processes in liquid phase. However, little is known about the thermodynamic properties, like standard enthalpies of formation, of the n-butyl phosphate molecules and of the UO₂(NO₃)₂(TBP)₂ UO₂(NO₃)₂(HDBP)(TBP) and UO₂(NO₃)₂(HDBP)₂ complexes. In this work, we propose to estimate the thermodynamic properties with Quantum Methods (QM). Thus, in the first part of our project, we focused on the mono, di, and tri-butyl complexes. Quantum chemical calculations have been performed to study several reactions leading to the formation of mono-(H₂MBP), di-(HDBP), and TBP in gas and liquid phases. In the gas phase, the optimal structures of all species were optimized using the B3LYP density functional. Triple-ζ def2-TZVP basis sets were used for all atoms. All geometries were optimized in the gas-phase, and the corresponding harmonic frequencies were used without scaling to compute the vibrational partition functions at 298.15 K and 0.1 Mpa. Accurate single point energies were calculated using the efficient localized LCCSD(T) method to the complete basis set limit. Whenever species in the liquid phase are considered, solvent effects are included with the COSMO-RS continuum model. The standard enthalpies of formation of TBP, HDBP, and H2MBP are finally predicted with an uncertainty of about 15 kJ mol⁻¹. In the second part of this project, we have investigated the fundamental properties of three organic species that mostly contribute to the thermal runaway: UO₂(NO₃)₂(TBP)₂, UO₂(NO₃)₂(HDBP)(TBP), and UO₂(NO₃)₂(HDBP)₂ using the same quantum chemical methods that were used for TBP and its derivatives in both the gas and the liquid phase. We will discuss the structures and thermodynamic properties of all these species.

Keywords: PUREX process, red oils, quantum chemical methods, hydrolysis

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Authors: E. Cuevas, M. Feigel'man, L. Ioffe, M. Mezard

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The origin of continuous energy spectrum in large disordered interacting quantum systems is one of the key unsolved problems in quantum physics. While small quantum systems with discrete energy levels are noiseless and stay coherent forever in the absence of any coupling to external world, most large-scale quantum systems are able to produce thermal bath, thermal transport and excitation decay. This intrinsic decoherence is manifested by a broadening of energy levels which acquire a finite width. The important question is: What is the driving force and mechanism of transition(s) between two different types of many-body systems - with and without decoherence and thermal transport? Here, we address this question via two complementary approaches applied to the same model of quantum spin-1/2 system with XY-type exchange interaction and random transverse field. Namely, we develop analytical theory for this spin model on a Bethe lattice and implement numerical study of exact level statistics for the same spin model on random graph. This spin model is relevant to the study of pseudogaped superconductivity and S-I transition in some amorphous materials.

Keywords: strongly correlated electrons, quantum phase transitions, superconductor, insulator

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Authors: Amber Jamal, Imran Siddiqui, Syed Tanveer Iqbal

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This review is aimed to shed some light on problems constructing a theory of spacetime and geometry in terms of all quantum degrees of freedom called ‘Quantum Gravity’. Such a theory, which is effective at all scales of distances and energies, describes the enigma of the beginning of the Universe, its possible end, and reducing to general relativity at large distances but in a semi-classical approximation. Furthermore, the theory of quantum gravity also describes the Universe as a whole and provides a description of most fundamental questions that have puzzled scientists for decades, such as: what is space, what is time, and what is the fundamental structure of the Universe, is the spacetime discrete, if it is, where does the continuum of spacetime come from at low energies and macroscopic scales and where does it emerge from its fundamentally discrete building blocks? Quantum Field Theory (QFT) is a framework which describes the microscopic properties and dynamics of the basic building blocks of any condensed matter system. In QFT, atoms are quanta of continuous fields. At smaller scales or higher energies, the continuum description of spacetime fails. Therefore, a new description is required in terms of microscopic constituents (atoms or molecules). The objective of this scientific endeavor is to discuss the above-mentioned problems rigorously and to discuss possible way-out of the problems.

Keywords: QFT, quantum degrees of freedom, quantum gravity, semi-classical approximation

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Authors: Nguyen Quang Bau, Nguyen Thu Huong, Dang Thi Thanh Thuy

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The analytic expression for the Hall Coefficient (HC) caused by the confined electrons in the presence of a strong electromagnetic wave (EMW) including the effect of phonon confinement in rectangular quantum wires (RQWs) is calculated by using the quantum kinetic equation for electrons in the case of electron - optical phonon scattering. It is because the expression of the HC for the confined phonon case contains indexes m, m’ which are specific to the phonon confinement. The expression in a RQW is different from that for the case of unconfined phonons in a RQW or in 2D. The results are numerically calculated and discussed for a GaAs/GaAsAl RQW. The numerical results show that HC in a RQW can have both negative and positive values. This is different from the case of the absence of EMW and the case presence of EMW including the effect of phonon unconfinement in a RQW. These results are also compared with those in the case of unconfined phonons in a RQW and confined phonons in a quantum well. The conductivity in the case of confined phonon has more resonance peaks compared with that in case of unconfined phonons in a RQW. This new property is the same in quantum well. All results are compared with the case of unconfined phonons to see differences.

Keywords: Hall coefficient, rectangular quantum wires, electron-optical phonon interaction, quantum kinetic equation, confined phonons

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Authors: Peter Jean-Paul, Shanaz Wahid

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The problem of division by zero can be stated as: “what is the value of 0 x 1/0?” This expression has been considered undefined by mathematicians because it can have two equally valid solutions either 0 or 1. Recently semi-structured complex number set was invented to solve “division by zero”. However, whilst the number set had some merits it was considered to have a poor theoretical foundation and did not provide a quality solution to “division by zero”. Moreover, the set lacked consistency in simple algebraic calculations producing contradictory results when dividing by zero. To overcome these issues this research starts by treating the expression " 0 x 1/0" as a quantum mechanical system that produces two tangled results 0 and 1. Dirac Notation (a tool from quantum mechanics) was then used to redefine the unstructured unit p in semi-structured complex numbers so that p represents the superposition of two results (0 and 1) and collapses into a single value when used in algebraic expressions. In the process, this paper describes a new number set called Quantum Semi-structured Complex Numbers that provides a valid solution to the problem of “division by zero”. This research shows that this new set (1) forms a “Field”, (2) can produce consistent results when solving division by zero problems, (3) can be used to accurately describe systems whose mathematical descriptions involve division by zero. This research served to provide a firm foundation for Quantum Semi-structured Complex Numbers and support their practical use.

Keywords: division by zero, semi-structured complex numbers, quantum mechanics, Hilbert space, Euclidean space

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Authors: Ming-Yang Guo, Cheng-Xian Wu, Wei-Xiang Chen, Chun-Yuan Lin, Yen-Jen Lin, Ann-Shyn Chiang

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With more and more Drosophila Driver and Neuron images, it is an important work to find the similarity relationships among them as the functional inference. There is a general problem that how to find a Drosophila Driver image, which can cover a set of Drosophila Driver/Neuron images. In order to solve this problem, the intersection/union region for a set of images should be computed at first, then a comparison work is used to calculate the similarities between the region and other images. In this paper, three encoding schemes, namely Integer, Boolean, Decimal, are proposed to encode each image as a one-dimensional structure. Then, the intersection/union region from these images can be computed by using the compare operations, Boolean operators and lookup table method. Finally, the comparison work is done as the union region computation, and the similarity score can be calculated by the definition of Tanimoto coefficient. The above methods for the region computation are also implemented in the multi-core CPUs environment with the OpenMP. From the experimental results, in the encoding phase, the performance by the Boolean scheme is the best than that by others; in the region computation phase, the performance by Decimal is the best when the number of images is large. The speedup ratio can achieve 12 based on 16 CPUs. This work was supported by the Ministry of Science and Technology under the grant MOST 106-2221-E-182-070.

Keywords: Drosophila driver image, Drosophila neuron images, intersection/union computation, parallel processing, OpenMP

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Authors: Giacomo Ciani

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This paper reviews the impact of quantum noise on modern gravitational wave interferometers and explains how squeezed vacuum states are used to push the noise below the standard quantum limit. With the first detection of gravitational waves from a pair of colliding black holes in September 2015 and subsequent detections including that of gravitational waves from a pair of colliding neutron stars, the ground-based interferometric gravitational wave observatories LIGO and VIRGO have opened the era of gravitational-wave and multi-messenger astronomy. Improving the sensitivity of the detectors is of paramount importance to increase the number and quality of the detections, fully exploiting this new information channel about the universe. Although still in the commissioning phase and not at nominal sensitivity, these interferometers are designed to be ultimately limited by a combination of shot noise and quantum radiation pressure noise, which define an envelope known as the standard quantum limit. Despite the name, this limit can be beaten with the use of advanced quantum measurement techniques, with the use of squeezed vacuum states being currently the most mature and promising. Different strategies for implementation of the technology in the large-scale detectors, in both their frequency-independent and frequency-dependent variations, are presented, together with an analysis of the main technological issues and expected sensitivity gain.

Keywords: gravitational waves, interferometers, squeezed vacuum, standard quantum limit

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Authors: Kazim G. Atman, Hüseyin Sirin

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In theoretical physics, nonlocal phenomena has always been subject of debate. However, in the conventional mathematical approach where the developments of the physical systems are investigated by using the standard mathematical tools, nonlocal effects are not taken into account. In order to investigate the nonlocality in quantum mechanics and fractal property of space, fractional derivative operators are employed in this study. In this manner, fractional creation and annihilation operators are introduced and Einstein coefficients are taken into account as an application of concomitant formalism in quantum field theory. Therefore, each energy mode of photons are considered as fractional quantized harmonic oscillator hereby Einstein coefficients are obtained. Nevertheless, wave function and energy eigenvalues of fractional quantum mechanical harmonic oscillator are obtained via the fractional derivative order α which is a measure of the influence of nonlocal effects. In the case α = 1, where space becomes homogeneous and continuous, standard physical conclusions are recovered.

Keywords: Einstein’s Coefficients, Fractional Calculus, Fractional Quantum Mechanics, Nonlocal Theories

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Authors: Ziying Wu, Danfeng Yan

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Multi-Access Edge Computing (MEC) is one of the key technologies of the future 5G network. By deploying edge computing centers at the edge of wireless access network, the computation tasks can be offloaded to edge servers rather than the remote cloud server to meet the requirements of 5G low-latency and high-reliability application scenarios. Meanwhile, with the development of IOV (Internet of Vehicles) technology, various delay-sensitive and compute-intensive in-vehicle applications continue to appear. Compared with traditional internet business, these computation tasks have higher processing priority and lower delay requirements. In this paper, we design a 5G-based Vehicle-Aware Multi-Access Edge Computing Network (VAMECN) and propose a joint optimization problem of minimizing total system cost. In view of the problem, a deep reinforcement learning-based joint computation offloading and task migration optimization (JCOTM) algorithm is proposed, considering the influences of multiple factors such as concurrent multiple computation tasks, system computing resources distribution, and network communication bandwidth. And, the mixed integer nonlinear programming problem is described as a Markov Decision Process. Experiments show that our proposed algorithm can effectively reduce task processing delay and equipment energy consumption, optimize computing offloading and resource allocation schemes, and improve system resource utilization, compared with other computing offloading policies.

Keywords: multi-access edge computing, computation offloading, 5th generation, vehicle-aware, deep reinforcement learning, deep q-network

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Authors: Jayden Leonard, Nguyen Que Huong

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In this work, we study the Trion state in a spherical quantum dot of a direct band gap semiconductor with a shell of organic material. The electronic structure of the Trion due to degenerate valence band will be considered. The coupling between the wannier exciton inside the dot and the Frenkel exciton in the shell will make the Trion state become hybrid. The competition between “semiconductor” and “organic” phases of the Trion and the transitions between them depend on Parameters of the system such as the materials, the size of the dot and the thickness of the shell, etc… and could be manipulated using those parameters.

Keywords: trion, exciton, quantum dot, heterostructure

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Authors: Andrey Egorov

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A product of the specific Lagrangian and the entropy factor is defined. Its positive definiteness is stated for the proper coupling constant. The passage from statistical mechanics to quantum field theory is performed by Wick rotation. The Green function (a convolution of the spectral amplitude and the propagator) is positive. Masses of quasiparticles are computed as residues. The role of the zeta derivative at zeta zeros is then highlighted, and the correspondent low bound is obtained.

Keywords: mass gap, positive definite kernels, quantum fields, Riemann zeta zeros

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Authors: Jose Juan Peña, J. Morales, J. García-Ravelo

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In the search of potential models applied in the theoretical treatment of diatomic molecules, some of them have been constructed by using standard hyperbolic functions as well as from the so-called q-deformed hyperbolic functions (sc q-dhf) for displacing and modifying the shape of the potential under study. In order to transcend the scope of hyperbolic functions, in this work, a kind of generalized q-deformed hyperbolic functions (g q-dhf) is presented. By a suitable transformation, through the q deformation parameter, it is shown that these g q-dhf can be expressed in terms of their corresponding standard ones besides they can be reduced to the sc q-dhf. As a useful application of the proposed approach, and considering a class of exactly solvable multi-parameter exponential-type potentials, some new q-deformed quantum interactions models that can be used as interesting alternative in quantum physics and quantum states are presented. Furthermore, due that quantum potential models are conditioned on the q-dependence of the parameters that characterize to the exponential-type potentials, it is shown that many specific cases of q-deformed potentials are obtained as particular cases from the proposal.

Keywords: diatomic molecules, exponential-type potentials, hyperbolic functions, q-deformed potentials

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Authors: Archana Gupta, Rajesh Kumar

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The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.

Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations

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Authors: James Andrew Fitzjohn

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This paper intends to discuss and explore the practical aspects of cracking encrypted messages with quantum computers. The theory of this process has been shown and well described both in academic papers and headline-grabbing news articles, but with all theory and hyperbole, we must be careful to assess the practicalities of these claims. Therefore, we will use real-world devices and proof of concept code to prove or disprove the notion that quantum computers will render the encryption technologies used by many websites unfit for purpose. It is time to discuss and implement the practical aspects of the process as many advances in quantum computing hardware/software have recently been made. This paper will set expectations regarding the useful lifespan of RSA and cipher lengths and propose alternative encryption technologies. We will set out comprehensive roadmaps describing when and how encryption schemes can be used, including when they can no longer be trusted. The cost will also be factored into our investigation; for example, it would make little financial sense to spend millions of dollars on a quantum computer to factor a private key in seconds when a commodity GPU could perform the same task in hours. It is hoped that the real-world results depicted in this paper will help influence the owners of websites who can take appropriate actions to improve the security of their provisions.

Keywords: quantum computing, encryption, RSA, roadmap, real world

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Authors: Y. Wang

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The Traveling salesman problem (TSP) is NP-hard in combinatorial optimization. The research shows the algorithms for TSP on the sparse graphs have the shorter computation time than those for TSP according to the complete graphs. We present an improved iterative algorithm to compute the sparse graphs for TSP by frequency graphs computed with frequency quadrilaterals. The iterative algorithm is enhanced by adjusting two parameters of the algorithm. The computation time of the algorithm is O(CN_maxn²) where C is the iterations, N_max is the maximum number of frequency quadrilaterals containing each edge and n is the scale of TSP. The experimental results showed the computed sparse graphs generally have less than 5n edges for most of these Euclidean instances. Moreover, the maximum degree and minimum degree of the vertices in the sparse graphs do not have much difference. Thus, the computation time of the methods to resolve the TSP on these sparse graphs will be greatly reduced.

Keywords: frequency quadrilateral, iterative algorithm, sparse graph, traveling salesman problem

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Authors: Mohammedi Ferhate

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This work presents details of the study of the entire flow inside the facility where the exothermic chemical reaction process in the chemical laser cavity is analyzed. In our paper we will describe the principles of chemical lasers where flow reversal is produced by chemical reactions. We explain the device for converting chemical potential energy laser energy. We see that the phenomenon thus has an explosive trend. Finally, the feasibility and effectiveness of the proposed method is demonstrated by computer simulation

Keywords: genetic, lasers, nozzle, programming

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Authors: Tomasz Robert Kuczerski

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The high complexity of the algorithm of the autonomous tandem detonator system creates an optimization problem due to the parallel operation of several machine states of the system. Many years of experience and classic analyses have led to a partially optimized model. Limitations on the energy resources of this class of autonomous systems make it necessary to search for more effective methods of optimisation. The use of the Quantum Approximate Optimization Algorithm (QAOA) in these studies shows the most promising results. With the help of multiple evaluations of several qubit quantum circuits, proper results of variable parameter optimization were obtained. In addition, it was observed that the increase in the number of assessments does not result in further efficient growth due to the increasing complexity of optimising variables. The tests confirmed the effectiveness of the QAOA optimization method.

Keywords: algorithm analysis, autonomous system, quantum optimization, tandem detonator

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Authors: Ali Alsawayeh, Ibrahim Eldanfour

Abstract:

This paper examines the extent of disclosure of oil and gas reserve quantum in annual reports of international oil and gas exploration and production companies, particularly companies in untested international markets, such as Canada, the UK and the US, and seeks to determine the underlying factors that affect the level of disclosure on oil reserve quantum. The study is concerned with the usefulness of disclosure of oil and gas reserves quantum to investors and other users. Given the primacy of the annual report (10-k) as a source of supplemental reserves data about the company and as the channel through which companies disseminate information about their performance, the annual reports for one year (2009) were the central focus of the study. This comparative study seeks to establish whether differences exist between the sample companies, based on new disclosure requirements by the Securities and Exchange Commission (SEC) in respect of reserves classification and definition. The extent of disclosure of reserve is provided and compared among the selected companies. Statistical analysis is performed to determine whether any differences exist in the extent of disclosure of reserve under the determinant variables. This study shows that some factors would affect the extent of disclosure of reserve quantum in the above-mentioned countries, namely: company’s size, leverage and quality of auditor. Companies that provide reserves quantum in detail appear to display higher size. The findings also show that the level of leverage has affected companies’ reserves quantum disclosure. Indeed, companies that provide detailed reserves quantum disclosure tend to employ a ‘high-quality auditor’. In addition, the study found significant independent variable such as Profit Sharing Contracts (PSC). This factor could explain variations in the level of disclosure of oil reserve quantum between the contractor and host governments. The implementation of SEC oil and gas reporting requirements do not enhance companies’ valuation because the new rules are based only on past and present reserves information (proven reserves); hence, future valuation of oil and gas companies is missing for the market.

Keywords: comparison, company characteristics, disclosure, reserve quantum, regulation

Procedia PDF Downloads 382

Authors: Jiyaul Haque, Vandana Srivastava, M. A. Quraishi

Abstract:

The amino acids based corrosion inhibitors 2-(3-(carboxymethyl)-1H-imidazol-3-ium-1-yl) acetate (Z-1),2-(3-(1-carboxyethyl)-1H-imidazol-3-ium-1-yl) propanoate (Z-2) and 2-(3-(1-carboxy-2-phenylethyl)-1H-imidazol-3-ium-1-yl)-3- phenylpropanoate (Z-3) were synthesized by the reaction of amino acids, glyoxal and formaldehyde, and characterized by the FTIR and NMR spectroscopy. The corrosion inhibition performance of synthesized inhibitors was studied by electrochemical (EIS and PDP), surface and DFT methods. The results show, the studied Z-1, Z-2 and Z-3 are effective inhibitors, showed the maximum inhibition efficiency of 88.52 %, 89.48 and 96.08% at concentration 200ppm, respectively. The results of potentiodynamic polarization (PDP) study showed that Z-1 act as a cathodic inhibitor, while Z-2 and Z-3 act as mixed type inhibitors. The results of electrochemical impedance spectroscopy (EIS) studies showed that zwitterions inhibit the corrosion through adsorption mechanism. The adsorption of synthesized zwitterions on the mild steel surface was followed the Langmuir adsorption isotherm. The formation of zwitterions film on mild steel surface was confirmed by the scanning electron microscope (SEM) and energy-dispersive X-ray spectroscopy (EDX). The quantum chemical parameters were used to study the reactivity of inhibitors and supported the experimental results. An inhibitor adsorption model is proposed.

Keywords: electrochemical impedance spectroscopy, green corrosion inhibitors, mild steel, SEM, quantum chemical calculation, zwitterions

Procedia PDF Downloads 152

Authors: O. G. Omogunloye, J. B. Olaleye, O. E. Abiodun, J. O. Odumosu, O. G. Ajayi

Abstract:

The focus of the study is to proffer easy formulation and computation of least square observation equation’s design matrix by using an efficient book keeping strategy. Usually, for a large network of many triangles and stations, a rigorous task is involved in the computation and placement of the values of the differentials of each observation with respect to its station coordinates (latitude and longitude), in their respective rows and columns. The efficient book keeping strategy seeks to eliminate or reduce this rigorous task involved, especially in large network, by simple skillful arrangement and development of a short program written in the Matlab environment, the formulation and computation of least square observation equation’s design matrix can be easily achieved.

Keywords: design, differential, geodetic, matrix, network, station

Procedia PDF Downloads 318