Search results for: Quantum energy calculations

Authors: Mehran Bakhshi, Mohammad Raouf Hosseini, Mohammadhosein Rahimi

Abstract:

The cadmium sulfide nanoparticles were synthesized from the nickel-cadmium cake of a hydrometallurgical zinc producing plant and sodium sulfide as Cd²⁺ and S^-2 sources, respectively. Also, the synthesis process was performed by using the secretions of Bacillus licheniformis as bio-surfactant. Initially, in order to obtain a cadmium rich solution, two following steps were carried out: 1) Alkaline leaching for the removal of zinc oxide from the cake, and 2) acidic leaching to dissolve cadmium from the remained solid residue. Afterward, the obtained CdSO₄ solution was used for the nanoparticle biosynthesis. Nanoparticles were characterized by the energy dispersive spectroscopy (EDS) and X-ray diffraction (XRD) to confirm the formation of CdS crystals with cubic structure. Also, transmission electron microscopy (TEM) was applied to determine the particle sizes which were in 2-10 nm range. Moreover, the presence of the protein containing bio-surfactants was approved by using infrared analysis (FTIR). In addition, the absorbance below 400 nm confirms quantum particles’ size. Finally, it was shown that valuable CdS quantum dots could be obtained from the industrial waste products via environment-friendly biological approaches.

Keywords: Biosynthesis, cadmium cake, cadmium sulfide, nanoparticle, zinc smelter.

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Authors: Piotr Ciuman, Barbara Lipska

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The aim of presented research was to improve numerical predictions of air parameters distribution in the actual natatorium by the selection of calculation formula of mass flux of moisture emitted from the pool. Selected correlation should ensure the best compliance of numerical results with the measurements' results of these parameters in the facility. The numerical model of the natatorium was developed, for which boundary conditions were prepared on the basis of measurements' results carried out in the actual facility. Numerical calculations were carried out with the use of ANSYS CFX software, with six formulas being implemented, which in various ways made the moisture emission dependent on water surface temperature and air parameters in the natatorium. The results of calculations with the use of these formulas were compared for air parameters' distributions: Specific humidity, velocity and temperature in the facility. For the selection of the best formula, numerical results of these parameters in occupied zone were validated by comparison with the measurements' results carried out at selected points of this zone.

Keywords: Experimental validation, indoor swimming pool, moisture emission, natatorium, numerical calculations, CFD, thermal and humidity conditions, ventilation.

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Authors: Swarniv Chandra, Basudev Ghosh

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Nonlinear solitary structures of electron plasma waves have been investigated by using nonlinear quantum fluid equations for electrons with an arbitrary temperature. It is shown that the electron degeneracy parameter has significant effects on the linear and nonlinear properties of electron plasma waves. Depending on its value both compressive and rarefactive solitons can be excited in the model plasma under consideration.

Keywords: Electron Plasma Waves, Finite Temperature Model, Modulational Instability, Quantum Plasma, Solitary structure

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Authors: S. Joshi, D. Pant

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Absorption and fluorescence spectra of quinine sulphate (QSD) have been recorded at room temperature in wide range of solvents of different polarities. The ground-state dipole moment of QSD was obtained from quantum mechanical calculations and the excited state dipole moment of QSD was estimated from Bakhshiev-s and Kawski-Chamma-Viallet-s equations by means of solvatochromic shift method. Higher value of dipole moment is observed for excited state as compared to the corresponding ground state value and this is attributed to the more polar excited state of QSD.

Keywords: Dipole moment, Quinine sulphate dication, Solvatochromic shift

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Authors: J. Davoodi , J. Moradi

Abstract:

The aim of this research was to calculate the mechanical properties of Pd3Rh and PdRh3 ordered alloys. The molecular dynamics (MD) simulation technique was used to obtain temperature dependence of the energy, the Yong modulus, the shear modulus, the bulk modulus, Poisson-s ratio and the elastic stiffness constants at the isobaric-isothermal (NPT) ensemble in the range of 100-325 K. The interatomic potential energy and force on atoms were calculated by Quantum Sutton-Chen (Q-SC) many body potential. Our MD simulation results show the effect of temperature on the cohesive energy and mechanical properties of Pd3Rh as well as PdRh3 alloys. Our computed results show good agreement with the experimental results where they have been available.

Keywords: Pd-Rh alloy; Mechanical properties; Moleculardynamics simulation

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Authors: Swanti Satsangi, Ashish Gulati, Prem Kumar Kalra, C. Patvardhan

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Due to the non- intuitive nature of Quantum algorithms, it becomes difficult for a classically trained person to efficiently construct new ones. So rather than designing new algorithms manually, lately, Genetic algorithms (GA) are being implemented for this purpose. GA is a technique to automatically solve a problem using principles of Darwinian evolution. This has been implemented to explore the possibility of evolving an n-qubit circuit when the circuit matrix has been provided using a set of single, two and three qubit gates. Using a variable length population and universal stochastic selection procedure, a number of possible solution circuits, with different number of gates can be obtained for the same input matrix during different runs of GA. The given algorithm has also been successfully implemented to obtain two and three qubit Boolean circuits using Quantum gates. The results demonstrate the effectiveness of the GA procedure even when the search spaces are large.

Keywords: Ancillas, Boolean functions, Genetic algorithm, Oracles, Quantum circuits, Scratch bit

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Authors: Somkiat Tangjitsitcharoen, Suthas Ratanakuakangwan, Matchulika Khonmeak, Nattadate Fuangworawong

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This research aims to analyze the regenerative burner and the recuperative burner for the different reheating furnaces in the steel industry. The warm air temperatures of the burners are determined to suit with the sizes of the reheating furnaces by considering the air temperature, the fuel cost and the investment cost. The calculations of the payback period and the net present value are studied to compare the burners for the different reheating furnaces. The energy balance is utilized to calculate and compare the energy used in the different sizes of reheating furnaces for each burner. It is found that the warm air temperature is different if the sizes of reheating furnaces are varied. Based on the considerations of the net present value and the payback period, the regenerative burner is suitable for all plants at the same life of the burner. Finally, the sensitivity analysis of all factors has been discussed in this research.

Keywords: Energy Balance, Recuperative Burner, Regenerative Burner, Reheating Furnace.

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Authors: J. Davoodi, F. Katouzi

Abstract:

The aim of this research was to calculate the thermal properties of Au3Ni Nanowire. The molecular dynamics (MD) simulation technique was used to obtain the effect of radius size on the energy, the melting temperature and the latent heat of fusion at the isobaric-isothermal (NPT) ensemble. The Quantum Sutton-Chen (Q-SC) many body interatomic potentials energy have been used for Gold (Au) and Nickel (Ni) elements and a mixing rule has been devised to obtain the parameters of these potentials for nanowire stats. Our MD simulation results show the melting temperature and latent heat of fusion increase upon increasing diameter of nanowire. Moreover, the cohesive energy decreased with increasing diameter of nanowire.

Keywords: Au3Ni Nanowire, Thermal properties, Molecular dynamics simulation

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Authors: Jaouadi Ikram, Machhout Mohsen

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The development of a quantum key distribution (QKD) system on a field-programmable gate array (FPGA) platform is the subject of this paper. A quantum cryptographic protocol is designed based on the properties of quantum information and the characteristics of FPGAs. The proposed protocol performs key extraction, reconciliation, error correction, and privacy amplification tasks to generate a perfectly secret final key. We modeled the presence of the spy in our system with a strategy to reveal some of the exchanged information without being noticed. Using an FPGA card with a 100 MHz clock frequency, we have demonstrated the evolution of the error rate as well as the amounts of mutual information (between the two interlocutors and that of the spy) passing from one step to another in the key generation process.

Keywords: QKD, BB84, protocol, cryptography, FPGA, key, security, communication.

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Authors: Tokuei Sako, Paul-Antoine Hervieux

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The energy-level structure of a pair of electron and positron confined in a quasi-one-dimensional nano-scale potential well has been investigated focusing on its trend in the small limit of confinement strength ω, namely, the Wigner molecular regime. An anisotropic Gaussian-type basis functions supplemented by high angular momentum functions as large as l = 19 has been used to obtain reliable full configuration interaction (FCI) wave functions. The resultant energy spectrum shows a band structure characterized by ω for the large ω regime whereas for the small ω regime it shows an energy-level pattern dominated by excitation into the in-phase motion of the two particles. The observed trend has been rationalized on the basis of the nodal patterns of the FCI wave functions. 

Keywords: Confined systems, positron, wave function, Wigner molecule, quantum dots.

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Authors: Mahsa Karimpour, Martin Belusko, Ke Xing, Frank Bruno

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Traditionally, the embodied energy of design choices which reduce operational energy were assumed to have a negligible impact on the life cycle energy of buildings. However with new buildings having considerably lower operational energy, the significance of embodied energy increases. A life cycle assessment of a population of house designs was conducted in a mild and mixed climate zone. It was determined not only that embodied energy dominates life cycle energy, but that the impact on embodied of design choices was of equal significance to the impact on operational energy.

Keywords: Building life cycle energy, embodied energy, energy design measures, low energy buildings.

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Authors: S. M. Thahab, H. Abu Hassan, Z. Hassan

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The InAlGaN alloy has only recently began receiving serious attention into its growth and application. High quality InGaN films have led to the development of light emitting diodes (LEDs) and blue laser diodes (LDs). The quaternary InAlGaN however, represents a more versatile material since the bandgap and lattice constant can be independently varied. We report an ultraviolet (UV) quaternary InAlGaN multi-quantum wells (MQWs) LD study by using the simulation program of Integrated System Engineering (ISE TCAD). Advanced physical models of semiconductor properties were used in order to obtain an optimized structure. The device performance which is affected by piezoelectric and thermal effects was studied via drift-diffusion model for carrier transport, optical gain and loss. The optical performance of the UV LD with different numbers of quantum wells was numerically investigated. The main peak of the emission wavelength for double quantum wells (DQWs) was shifted from 358 to 355.8 nm when the forward current was increased. Preliminary simulated results indicated that better output performance and lower threshold current could be obtained when the quantum number is four, with output power of 130 mW and threshold current of 140 mA.

Keywords: Nitride semiconductors, InAlGaN quaternary, UVLD, numerical simulation.

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

Abstract:

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

Keywords: Elastic scattering of α-particles, optical model parameters, double folding model, nucleon-nucleon interaction.

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Authors: M. Haj Seyed Hadi, M. Darzi, E. Sharifi Ashoorabadi

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Medicinal plants are most suitable crops for ecological production systems because of their role in human health and the aim of sustainable agriculture to improve ecosystem efficiency and its products quality. Calculations include energy output (contents of energy in seed) and energy inputs (consumption of fertilizers, pesticides, labor, machines, fuel and electricity). The ratio of output of the production to inputs is called the energy outputs / inputs ratio or energy efficiency. One way to quantify essential parts of agricultural development is the energy flow method. The output / input energy ratio is proposed as the most comprehensive single factor in pursuing the objective of sustainability. Sylibum marianum L. is one of the most important medicinal plants in Iran and has effective role on health of growing population in Iran. The objective of this investigation was to find out energy efficiency in conventional and low input production system of Milk thistle. This investigation was carried out in the spring of 2005 – 2007 in the Research Station of Rangelands in Hamand - Damavand region of IRAN. This experiment was done in split-split plot based on randomized complete block design with 3 replications. Treatments were 2 production systems (Conventional and Low input system) in the main plots, 3 planting time (25 of March, 4 and 14 of April) in the sub plots and 2 seed types (Improved and Native of Khoozestan) in the sub-sub plots. Results showed that in conventional production system energy efficiency, because of higher inputs and less seed yield, was less than low input production system. Seed yield was 1199.5 and 1888 kg/ha in conventional and low input systems, respectively. Total energy inputs and out puts for conventional system was 10068544.5 and 7060515.9 kcal. These amounts for low input system were 9533885.6 and 11113191.8 kcal. Results showed that energy efficiency for seed production in conventional and low input system was 0.7 and 1.16, respectively. So, milk thistle seed production in low input system has 39.6 percent higher energy efficiency than conventional production system. Also, higher energy efficiency were found in sooner planting time (25 of March) and native seed of Khoozestan.

Keywords: energy efficiency, milk thistle, production system

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Authors: Rehan Jamil, Irfan Jamil, Ming Li, Zhao Jinquan

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Energy is the important source for the development of the society and it‘s the basic support of national economy and the base for human living. As the development of economy, abrupt increase of population and continuous improvement of living standards, the demand of energy increases continuously, which caused the impetuous scramble of energy source in the world, and urged the attention of the countries for current status and development trends of energy.

Keywords: Energy, Energy Supply Situation, Energy Production & Consumption.

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Authors: Javier Rivas, Olga Gimeno, Maria Carbajo, Teresa Borralho

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The elimination of ranitidine (a pharmaceutical compound) has been carried out in the presence of UV-C radiation. After some preliminary experiments, it has been experienced the no influence of the gas nature (air or oxygen) bubbled in photolytic experiments. From simple photolysis experiments the quantum yield of this compound has been determined. Two photolytic approximation has been used, the linear source emission in parallel planes and the point source emission in spherical planes. The quantum yield obtained was in the proximity of 0.05 mol Einstein-1 regardless of the method used. Addition of free radical promoters (hydrogen peroxide) increases the ranitidine removal rate while the use of photocatalysts (TiO2) negatively affects the process.

Keywords: Quantum yield, photolysis, ranitidine, watertreatment.

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Authors: Amir Anvar, Dong Yang Li

Abstract:

This paper presents an overview of the Ocean wave kinetic energy harvesting system. Energy harvesting is a concept by which energy is captured, stored, and utilized using various sources by employing interfaces, storage devices, and other units. Ocean wave energy harvesting in which the kinetic and potential energy contained in the natural oscillations of Ocean waves are converted into electric power. The kinetic energy harvesting system could be used for a number of areas. The main applications that we have discussed in this paper are to how generate the energy from Ocean wave energy (kinetic energy) to electric energy that is to eliminate the requirement for continual battery replacement.

Keywords: Energy harvesting, power system, oceanic, sensors, autonomous.

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Authors: Jin Kyung Park, Ji Yeon Cho, Yong Ho Shim, Su Jin Kim, Bong Gyou Lee

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The purpose of this study is to suggest direction for future study of the energy-IT industry that will be used for framework to increase IT utilization in the energy industry. Recently, Green IT is a becoming global issue because of global environmental pollution. Also, IT roles in energy industry are becoming more important. However, the related studies were IT industry oriented that is not sufficient to make plan for Green energy. Therefore, after analyzing existing studies related to Green energy and Green IT, re-categorization for Green energy-IT industry was suggested. Direction of framework is based on energy industry that enable to link between energy and IT. The results of this study suggest comprehensive insight to Green energy-IT industry. Thus it is able to provide useful implications and guidelines to increase IT utilization in the energy industry.

Keywords: Energy-IT Industry, Green Energy, Green IT, IT Utilization

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Authors: Muna Tabuni

Abstract:

The paper contains an investigation of winding numbers of paths of zeros of analytic theta functions. We have considered briefly an analytic representation of finite quantum systems ZN. The analytic functions on a torus have exactly N zeros. The brief introduction to the zeros of analytic functions and there time evolution is given. We have discussed the periodic finite quantum systems. We have introduced the winding numbers in general. We consider the winding numbers of the zeros of analytic theta functions.

Keywords: Winding numbers, period, paths of zeros.

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Authors: Jing-Gang Xie

Abstract:

As the continuation to the previous studies of gravitational frequency shift, gravitational time dilation, gravitational light bending, gravitational waves, dark matter, and dark energy are explained in the context of Newtonian mechanics. The photon is treated as the particle with mass of hν/C² under the gravitational field of much larger mass of M. Hence the quantum mechanics theory could be applied to gravitational field on cosmology scale. The obtained results are the same as those obtained by general relativity considering weak gravitational field approximation; however, the results are different when the gravitational field is substantially strong.

Keywords: Gravitational time dilation, gravitational light bending, gravitational waves, dark matter, dark energy, General Relativity, gravitational frequency shift.

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Authors: F. Ahwide, Y. Bouker, K. Hatem

Abstract:

This paper presents long term wind data analysis in terms of annual and diurnal variations at different areas of Libya. The data of the wind speed and direction are taken each ten minutes for a period, at least two years, are used in the analysis. ‘WindPRO’ software and Excel workbook were used for the wind statistics and energy calculations. As for Darnah, average speeds are 10m, 20m and 40m and 6.57 m/s, 7.18 m/s, and 8.09 m/s, respectively. Highest wind speeds are observed at SSW, followed by S, WNW and NW sectors. Lowest wind speeds are observed between N and E sectors. Most frequent wind directions are NW and NNW. Hence, wind turbines can be installed against these directions. The most powerful sector is NW (31.3% of total expected wind energy), followed by 17.9% SSW, 11.5% NNW and 8.2% WNW

In Excel workbook, an estimation of annual energy yield at position of Derna, Al-Maqrun, Tarhuna and Al-Asaaba meteorological mast has been done, considering a generic wind turbine of 1.65 MW. (mtORRES, TWT 82-1.65MW) in position of meteorological mast. Three other turbines have been tested and a reduction of 18% over the net AEP. At 80m, the estimation of energy yield for Derna, Al- Maqrun, Tarhuna and Asaaba is 6.78 GWh or 3390 equivalent hours, 5.80 GWh or 2900 equivalent hours, 4.91 GWh or 2454 equivalent hours and 5.08 GWh or 2541 equivalent hours respectively. It seems a fair value in the context of a possible development of a wind energy project in the areas, considering a value of 2400 equivalent hours as an approximate limit to consider a wind warm economically profitable. Furthermore, an estimation of annual energy yield at positions of Misalatha, Azizyah and Goterria meteorological mast has been done, considering a generic wind turbine of 2 MW. We found that, at 80 m the estimation of energy yield is 3.12 GWh or 1557 equivalent hours, 4.47 GWh or 2235 equivalent hours and 4.07GWh or 2033 respectively.

It seems a very poor value in the context of possible development of a wind energy project in the areas, considering a value of 2400 equivalent hours as an approximate limit to consider a wind warm economically profitable. Anyway, more data and a detailed wind farm study would be necessary to draw conclusions.

Keywords: Wind turbines, wind data, energy yield, micrositting.

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Authors: Hans H. Diel

Abstract:

A computer model of Quantum Theory (QT) has been developed by the author. Major goal of the computer model was support and demonstration of an as large as possible scope of QT. This includes simulations for the major QT (Gedanken-) experiments such as, for example, the famous double-slit experiment. Besides the anticipated difficulties with (1) transforming exacting mathematics into a computer program, two further types of problems showed up, namely (2) areas where QT provides a complete mathematical formalism, but when it comes to concrete applications the equations are not solvable at all, or only with extremely high effort; (3) QT rules which are formulated in natural language and which do not seem to be translatable to precise mathematical expressions, nor to a computer program. The paper lists problems in all three categories and describes also the possible solutions or circumventions developed for the computer model.

Keywords: Computability, Foundation of Quantum Mechanics, Measurement Process, Modeling.

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Authors: Hichem Talbi, Mohamed Batouche, Amer Draa

Abstract:

In this paper we present a new approach to deal with image segmentation. The fact that a single segmentation result do not generally allow a higher level process to take into account all the elements included in the image has motivated the consideration of image segmentation as a multiobjective optimization problem. The proposed algorithm adopts a split/merge strategy that uses the result of the k-means algorithm as input for a quantum evolutionary algorithm to establish a set of non-dominated solutions. The evaluation is made simultaneously according to two distinct features: intra-region homogeneity and inter-region heterogeneity. The experimentation of the new approach on natural images has proved its efficiency and usefulness.

Keywords: Image segmentation, multiobjective optimization, quantum computing, evolutionary algorithms.

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Authors: F. Keller, G. Reinhart

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The efficient and economic allocation of resources is one main goal in the field of production planning and control. Nowadays, a new variable gains in importance throughout the planning process: Energy. Energy-efficiency has already been widely discussed in literature, but with a strong focus on reducing the overall amount of energy used in production. This paper provides a brief systematic approach, how energy-supply-orientation can be used for an energy-cost-efficient production planning and thus combining the idea of energy-efficiency and energy-flexibility.

Keywords: Production planning and control, energy, efficiency, flexibility.

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Authors: Ljerka Hrženjak-Šego, Željko Polić, Zdravka Aljinović

Abstract:

In general, reports are a form of representing data in such way that user gets the information he needs. They can be built in various ways, from the simplest (“select from") to the most complex ones (results derived from different sources/tables with complex formulas applied). Furthermore, rules of calculations could be written as a program hard code or built in the database to be used by dynamic code. This paper will introduce two types of reports, defined in the DB structure. The main goal is to manage calculations in optimal way, keeping maintenance of reports as simple and smooth as possible.

Keywords: Data Definition diagram, Server Model Diagram, system modelling, reports.

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Authors: A. Amar, O. Hemeda

Abstract:

A study of the structure of the nucleus with the analogy by solid-state physics has been developed. We have used binding energy to calculate R (a parameter that is proportional to the radius of the nucleus) for deuteron, alpha, and ⁸Be. The calculated parameter r calculated from solid state physics produces a probe for calculation the nuclear radii. ⁸Be has special attention as it is radioactive nucleus and the latest nucleus to be calculated from crystalline model approach. The distribution of nucleons inside the nucleus is taken to be tetrahedral for ¹⁶O. The model has failed to expect the radius of ⁹Be which is an impression about the modification should be done on the model at near future. A comparison between our calculations and those from literature has been made, and a good agreement has been obtained.

Keywords: The structure of the nucleus, binding energy, crystalline model approach, nuclear radii, tetrahedral for 16O.

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Authors: David Prochazka, Ľudmila Ballová, Karel Novotný, Jan Novotný, Radomír Malina, Petr Babula, Vojtěch Adam, René Kizek, Klára Procházková, Jozef Kaiser

Abstract:

Here we report on the utilization of Laser-Induced Breakdown Spectroscopy (LIBS) for determination of Quantum Dots (QDs) in liquid solution. The process of optimization of experimental conditions from choosing the carrier medium to application of colloid QDs is described. The main goal was to get the best possible signal to noise ratio. The results obtained from the measurements confirmed the capability of LIBS technique for qualitative and afterwards quantitative determination of QDs in liquid solution.

Keywords: Laser-Induced Breakdown Spectroscopy, liquid analysis, nanocrystals, nanotechnology, Quantum dots.

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Authors: Nima Es'haghi Gorji, Hossein Movla, Foozieh Sohrabi, Alireza Mottaghizadeh, Mohammad Houshmand, Hassan Babaei, Arash Nikniazi

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For a determined intermediate band position, the effects of electron filling factor and sunlight concentration on the active region thickness and efficiency of the quantum-dot intermediate band solar cell are calculated. For each value of electron filling factor, the maximum point of efficiency obtained and resulted in the optimum thickness of the cell under three different sunlight concentrations. We show the importance of filling factor as a parameter to be more considered. The photon recycling effect eliminated in all calculations.

Keywords: Intermediate band, Sunlight concentration, Efficiency limits, Electron filling factor

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Authors: A. S. Telang, P. P. Bedekar

Abstract:

Flexible AC transmission system controllers play an important role in controlling the line power flow and in improving voltage profiles of the power system network. They can be used to increase the reliability and efficiency of transmission and distribution system. The modeling of these FACTS controllers in power flow calculations have become a challenging research problem. This paper presents a simple and systematic approach for a steady state power flow calculations of power system with STATCOM (Static Synchronous Compensator). It shows how systematically STATCOM can be implemented in conventional power flow calculations. The main contribution of this paper is to investigate this approach for two special conditions i.e. consideration of load increase pattern incorporating load change (active, reactive and both active and reactive) at all load buses simultaneously and the line contingencies under such load change. Such investigation proves to be relevant for determination of strategy for the optimal placement of STATCOM to enhance the voltage stability. The performance has been evaluated on many standard IEEE test systems. The results for standard IEEE-30 bus test system are presented here.

Keywords: Load flow analysis, Newton-Raphson (N-R) power flow, Flexible AC transmission system, FACTS, Static synchronous compensator, STATCOM, voltage profile.

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Authors: K. Mondal, S. Talapatra, M. Terrones, S. Pokhrel, C. Frizzel, B. Sumpter, V. Meunier, A. L. Elias

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Worldwide energy independence is reliant on the ability to leverage locally available resources for fuel production. Recently, syngas produced through gasification of carbonaceous materials provided a gateway to a host of processes for the production of various chemicals including transportation fuels. The basis of the production of gasoline and diesel-like fuels is the Fischer Tropsch Synthesis (FTS) process: A catalyzed chemical reaction that converts a mixture of carbon monoxide (CO) and hydrogen (H₂) into long chain hydrocarbons. Until now, it has been argued that only transition metal catalysts (usually Co or Fe) are active toward the CO hydrogenation and subsequent chain growth in the presence of hydrogen. In this paper, we demonstrate that carbon nanotube (CNT) surfaces are also capable of hydro-deoxygenating CO and producing long chain hydrocarbons similar to that obtained through the FTS but with orders of magnitude higher conversion efficiencies than the present state-of-the-art FTS catalysts. We have used advanced experimental tools such as XPS and microscopy techniques to characterize CNTs and identify C-O functional groups as the active sites for the enhanced catalytic activity. Furthermore, we have conducted quantum Density Functional Theory (DFT) calculations to confirm that C-O groups (inherent on CNT surfaces) could indeed be catalytically active towards reduction of CO with H₂, and capable of sustaining chain growth. The DFT calculations have shown that the kinetically and thermodynamically feasible route for CO insertion and hydro-deoxygenation are different from that on transition metal catalysts. Experiments on a continuous flow tubular reactor with various nearly metal-free CNTs have been carried out and the products have been analyzed. CNTs functionalized by various methods were evaluated under different conditions. Reactor tests revealed that the hydrogen pre-treatment reduced the activity of the catalysts to negligible levels. Without the pretreatment, the activity for CO conversion as found to be 7 µmol CO/g CNT/s. The O-functionalized samples showed very activities greater than 85 µmol CO/g CNT/s with nearly 100% conversion. Analyses show that CO hydro-deoxygenation occurred at the C-O/O-H functional groups. It was found that while the products were similar to FT products, differences in selectivities were observed which, in turn, was a result of a different catalytic mechanism. These findings now open a new paradigm for CNT-based hydrogenation catalysts and constitute a defining point for obtaining clean, earth abundant, alternative fuels through the use of efficient and renewable catalyst.

Keywords: CNT, CO hydro-deoxygenation, DFT, liquid fuels, XPS, XTL.

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