Search results for: quantum topology

Authors: Valentina A. Mikhailova, Serguei V. Feskov, Anatoly I. Ivanov

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In the last decade the nonequilibrium charge transfer have attracted considerable interest from the scientific community. Examples of such processes are the charge recombination in excited donor-acceptor complexes and the intramolecular electron transfer from the second excited electronic state. In these reactions the charge transfer proceeds predominantly in the nonequilibrium mode. In the excited donor-acceptor complexes the nuclear nonequilibrium is created by the pump pulse. The intramolecular electron transfer from the second excited electronic state is an example where the nuclear nonequilibrium is created by the forward electron transfer. The kinetics of these nonequilibrium reactions demonstrate a number of peculiar properties. Most important from them are: (i) the absence of the Marcus normal region in the free energy gap law for the charge recombination in excited donor-acceptor complexes, (ii) extremely low quantum yield of thermalized charge separated state in the ultrafast charge transfer from the second excited state, (iii) the nonexponential charge recombination dynamics in excited donor-acceptor complexes, (iv) the dependence of the charge transfer rate constant on the excitation pulse frequency. This report shows that most of these kinetic features can be well reproduced in the framework of stochastic point-transition multichannel model. The model involves an explicit description of the nonequilibrium excited state formation by the pump pulse and accounts for the reorganization of intramolecular high-frequency vibrational modes, for their relaxation as well as for the solvent relaxation. The model is able to quantitatively reproduce complex nonequilibrium charge transfer kinetics observed in modern experiments. The interpretation of the nonequilibrium effects from a unified point of view in the terms of the multichannel point transition stochastic model allows to see similarities and differences of electron transfer mechanism in various molecular donor-acceptor systems and formulates general regularities inherent in these phenomena. The nonequilibrium effects in photoinduced ultrafast charge transfer which have been studied for the last 10 years are analyzed. The methods of suppression of the ultrafast charge recombination, similarities and dissimilarities of electron transfer mechanism in different molecular donor-acceptor systems are discussed. The extremely low quantum yield of the thermalized charge separated state observed in the ultrafast charge transfer from the second excited state in the complex consisting of 1,2,4-trimethoxybenzene and tetracyanoethylene in acetonitrile solution directly demonstrates that its effectiveness can be close to unity. This experimental finding supports the idea that the nonequilibrium charge recombination in the excited donor-acceptor complexes can be also very effective so that the part of thermalized complexes is negligible. It is discussed the regularities inherent to the equilibrium and nonequilibrium reactions. Their fundamental differences are analyzed. Namely the opposite dependencies of the charge transfer rates on the dynamical properties of the solvent. The increase of the solvent viscosity results in decreasing the thermal rate and vice versa increasing the nonequilibrium rate. The dependencies of the rates on the solvent reorganization energy and the free energy gap also can considerably differ. This work was supported by the Russian Science Foundation (Grant No. 16-13-10122).

Keywords: Charge recombination, higher excited states, free energy gap law, nonequilibrium

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Authors: Aref Yazdani, Ali Tofighi

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We study a simulative model for production of stable micro black holes based on investigation on thermodynamics of LHC experiment. We show that how this production can be achieved through a thermodynamic process of stability. Indeed, this process can be done through a very small amount of powerful fuel. By applying the second law of black hole thermodynamics at the scale of quantum gravity and perturbation expansion of the given entropy function, a time-dependent potential function is obtained which is illustrated with exact numerical values in higher dimensions. Seeking for the conditions for stability of micro black holes is another purpose of this study. This is proven through an injection method of putting the exact amount of energy into the final phase of the production which is equivalent to the same energy injection into the center of collision at the LHC in order to stabilize the produced particles. Injection of energy into the center of collision at the LHC is a new pattern that it is worth a try for the first time.

Keywords: micro black holes, LHC experiment, black holes thermodynamics, extra dimensions model

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Authors: Saleh H. Abud, Z. Hassan, F. K. Yam

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Characteristics of MSM photodetector based on a porous In0.08Ga0.92N thin film were reported. Nanoporous structures of n-type In0.08Ga0.92N/AlN/Si thin films were synthesized by photoelectrochemical (PEC) etching at a ratio of 1:4 of HF:C2H5OH solution for 15 min. The structural and optical properties of pre- and post-etched thin films were investigated. Field emission scanning electron microscope and atomic force microscope images showed that the pre-etched thin film has a sufficiently smooth surface over a large region and the roughness increased for porous film. Blue shift has been observed in photoluminescence emission peak at 300 K for porous sample. The photoluminescence intensity of the porous film indicated that the optical properties have been enhanced. A high work function metals (Pt and Ni) were deposited as a metal contact on the porous films. The rise and recovery times of the devices were investigated at 390 nm chopped light. Finally, the sensitivity and quantum efficiency were also studied.

Keywords: porous InGaN, photoluminescence, SMS photodetector, atomic force microscopy

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Authors: Wahab Ali Shah, Junjia He

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Transferring electrical power without any wiring has been a dream since late 19^th century. There were some advances in this area as to know more about microwave systems. However, this subject has recently become very attractive due to their practiScal systems. There are low power applications such as charging the batteries of contactless tooth brushes or implanted devices, and higher power applications such as charging the batteries of electrical automobiles or buses. In the first group of applications operating frequencies are in microwave range while the frequency is lower in high power applications. In the latter, the concept is also called inductive power transfer. The aim of the paper is to have an overview of the inductive power transfer for electrical vehicles with a special concentration on coil design and power converter simulation for static charging. Coil design is very important for an efficient and safe power transfer. Coil design is one of the most critical tasks. Power converters are used in both side of the system. The converter on the primary side is used to generate a high frequency voltage to excite the primary coil. The purpose of the converter in the secondary is to rectify the voltage transferred from the primary to charge the battery. In this paper, an inductive power transfer system is studied. Inductive power transfer is a promising technology with several possible applications. Operation principles of these systems are explained, and components of the system are described. Finally, a single phase 2 kW system was simulated and results were presented. The work presented in this paper is just an introduction to the concept. A reformed compensation network based on traditional inductor-capacitor-inductor (LCL) topology is proposed to realize robust reaction to large coupling variation that is common in dynamic wireless charging application. In the future, this type compensation should be studied. Also, comparison of different compensation topologies should be done for the same power level.

Keywords: coil design, contactless charging, electrical automobiles, inductive power transfer, operating frequency

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Authors: Antonio Pizzarello, Oris Friesen

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Networks, such as the electric power grid, must demonstrate exemplary performance and integrity. Integrity depends on the quality of both the system design model and the deployed software. Integrity of the deployed software is key, for both the original versions and the many that occur throughout numerous maintenance activity. Current software engineering technology and practice do not produce adequate integrity. Distributed systems utilize networks where each node is an independent computer system. The connections between them is realized via a network that is normally redundantly connected to guarantee the presence of a path between two nodes in the case of failure of some branch. Furthermore, at each node, there is software which may fail. Self-stabilizing protocols are usually present that recognize failure in the network and perform a repair action that will bring the node back to a correct state. These protocols first introduced by E. W. Dijkstra are currently present in almost all Ethernets. Super stabilization protocols capable of reacting to a change in the network topology due to the removal or addition of a branch in the network are less common but are theoretically defined and available. This paper describes how to use the Software Integrity Assessment (SIA) methodology to analyze self-stabilizing software. SIA is based on the UNITY formalism for parallel and distributed programming, which allows the analysis of code for verifying the progress property p leads-to q that describes the progress of all computations starting in a state satisfying p to a state satisfying q via the execution of one or more system modules. As opposed to demonstrably inadequate test and evaluation methods SIA allows the analysis and verification of any network self-stabilizing software as well as any other software that is designed to recover from failure without external intervention of maintenance personnel. The model to be analyzed is obtained by automatic translation of the system code to a transition system that is based on the use of the weakest precondition.

Keywords: network, power grid, self-stabilization, software integrity assessment, UNITY, weakest precondition

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Authors: Esmeralda Hysenbelliu

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The aim of this paper is to present the QoE (Quality of Experience) IPTV SDN-based media streaming server enhanced architecture for configuring, controlling, management and provisioning the improved delivery of IPTV service application with low cost, low bandwidth, and high security. Furthermore, it is given a virtual QoE IPTV SDN-based topology to provide an improved IPTV service based on QoE Control and Management of multimedia services functionalities. Inside OpenFlow SDN Controller there are enabled in high flexibility and efficiency Service Load-Balancing Systems; based on the Loading-Balance module and based on GeoIP Service. This two Load-balancing system improve IPTV end-users Quality of Experience (QoE) with optimal management of resources greatly. Through the key functionalities of OpenFlow SDN controller, this approach produced several important features, opportunities for overcoming the critical QoE metrics for IPTV Service like achieving incredible Fast Zapping time (Channel Switching time) < 0.1 seconds. This approach enabled Easy and Powerful Transcoding system via FFMPEG encoder. It has the ability to customize streaming dimensions bitrates, latency management and maximum transfer rates ensuring delivering of IPTV streaming services (Audio and Video) in high flexibility, low bandwidth and required performance. This QoE IPTV SDN-based media streaming architecture unlike other architectures provides the possibility of Channel Exchanging between several IPTV service providers all over the word. This new functionality brings many benefits as increasing the number of TV channels received by end –users with low cost, decreasing stream failure time (Channel Failure time < 0.1 seconds) and improving the quality of streaming services.

Keywords: improved quality of experience (QoE), OpenFlow SDN controller, IPTV service application, softwarization

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Authors: Jyun-Guo You, Wei-Lung Tseng

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Herein, this study represents a synthetic route for producing highly luminescent AuNCs based on the integration of two concepts, including thiol-induced luminescence enhancement of ligand-insufficient GSH-AuNCs and Ce3+-induced aggregation of GSH-AuNCs. The synthesis of GSH-AuNCs was conducted by modifying the previously reported procedure. To produce more Au(I)-GSH complexes on the surface of ligand-insufficient GSH-AuNCs, the extra GSH is added to attach onto the AuNC surface. The formed ligand-sufficient GSH-AuNCs (LS-GSH-AuNCs) emit relatively strong luminescence. The luminescence of LS-GSH-AuNCs is further enhanced by the coordination of two carboxylic groups (pKa1 = 2 and pKa2 = 3.5) of GSH and lanthanide ions, which induce the self-assembly of LS-GSH-AuNCs. As a result, the quantum yield of the self-assembled LS-GSH-AuNCs (SA-AuNCs) was improved to be 13%. Interestingly, the SA-AuNCs were dissembled into LS-GSH-AuNCs in the presence of adenosine triphosphate (ATP) because of the formation of the ATP- lanthanide ion complexes. Our assay was employed to detect alkaline phosphatase (ALP) activity over the range of 0.1−10 U/mL with a limit of detection (LOD) of 0.03 U/mL.

Keywords: self-assembly, lanthanide ion, adenosine triphosphate, alkaline phosphatase

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Authors: Maryam Kheirollahpour, Mahmoud Danaee, Amir Faisal Merican, Asma Ahmad Shariff

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Background: The presence of nonlinearity among the risk factors of eating behavior causes a bias in the prediction models. The accuracy of estimation of eating behaviors risk factors in the primary prevention of obesity has been established. Objective: The aim of this study was to explore the potential of a hybrid model of structural equation modeling (SEM) and Artificial Neural Networks (ANN) to predict eating behaviors. Methods: The Partial Least Square-SEM (PLS-SEM) and a hybrid model (SEM-Artificial Neural Networks (SEM-ANN)) were applied to evaluate the factors affecting eating behavior patterns among university students. 340 university students participated in this study. The PLS-SEM analysis was used to check the effect of emotional eating scale (EES), body shape concern (BSC), and body appreciation scale (BAS) on different categories of eating behavior patterns (EBP). Then, the hybrid model was conducted using multilayer perceptron (MLP) with feedforward network topology. Moreover, Levenberg-Marquardt, which is a supervised learning model, was applied as a learning method for MLP training. The Tangent/sigmoid function was used for the input layer while the linear function applied for the output layer. The coefficient of determination (R²) and mean square error (MSE) was calculated. Results: It was proved that the hybrid model was superior to PLS-SEM methods. Using hybrid model, the optimal network happened at MPLP 3-17-8, while the R² of the model was increased by 27%, while, the MSE was decreased by 9.6%. Moreover, it was found that which one of these factors have significantly affected on healthy and unhealthy eating behavior patterns. The p-value was reported to be less than 0.01 for most of the paths. Conclusion/Importance: Thus, a hybrid approach could be suggested as a significant methodological contribution from a statistical standpoint, and it can be implemented as software to be able to predict models with the highest accuracy.

Keywords: hybrid model, structural equation modeling, artificial neural networks, eating behavior patterns

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Authors: E. Erdogan, H. A. Erdogan

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FengShui, an old Chinese discipline, dates back to more than 5000 years, is one of the design principles that aim at creating habitable and sustainable spaces in harmony with nature by systematizing data within its own structure. Having emerged from Chinese mysticism and embodying elements of faith in its principles, FengShui argues that the positive energy in the environment channels human behavior and psychology. This argument is supported with the thesis of quantum physics that ‘everything is made up of energy’ and gains an important place. In spaces where living and working take place with several principles and systematized rules, FengShui promises a happier, more peaceful and comfortable life by influencing human psychology, acts, and soul as well as the professional and social life of the individual. Observing these design properties in houses, workplaces, offices, the environment, and daily life as a design paradigm is significant. In this study, how FengShui, a Central Asian culture emanated from Chinese mysticism, shapes design and how it is used as an element of sustainable design will be explained.

Keywords: Feng Shui, design principle, sustainability, philosophy

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Authors: I. Kade Wiratama

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As a result of the significant growth of wind turbines in size, blade load control has become the main challenge for large wind turbines. Many advanced techniques have been investigated aiming at developing control devices to ease blade loading. Amongst them, trailing edge flaps have been proven as effective devices for load alleviation. The present study aims at investigating the potential benefits of flaps in enhancing the energy capture capabilities rather than blade load alleviation. A software tool is especially developed for the aerodynamic simulation of wind turbines utilising blades equipped with flaps. As part of the aerodynamic simulation of these wind turbines, the control system must be also simulated. The simulation of the control system is carried out via solving an optimisation problem which gives the best value for the controlling parameter at each wind turbine run condition. Developing a genetic algorithm optimisation tool which is especially designed for wind turbine blades and integrating it with the aerodynamic performance evaluator, a design optimisation tool for blades equipped with flaps is constructed. The design optimisation tool is employed to carry out design case studies. The results of design case studies on wind turbine AWT 27 reveal that, as expected, the location of flap is a key parameter influencing the amount of improvement in the power extraction. The best location for placing a flap is at about 70% of the blade span from the root of the blade. The size of the flap has also significant effect on the amount of enhancement in the average power. This effect, however, reduces dramatically as the size increases. For constant speed rotors, adding flaps without re-designing the topology of the blade can improve the power extraction capability as high as of about 5%. However, with re-designing the blade pretwist the overall improvement can be reached as high as 12%.

Keywords: flaps, design blade, optimisation, simulation, genetic algorithm, WTAero

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Authors: Morteza Keshavarz

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In this work, using density functional theory (DFT) thermodynamic stability and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized zigzag (8,0) CNT, armchair (4,4) CNT and nanocone complexes in water, for two attachment namely the sidewall and tip, is considered. Calculation of the total electronic energy (Et) and binding energy (Eb) of all complexes indicates that the most thermodynamic stability belongs to the sidewall-attachment of cyclophosphamide into functional nanocone. On the other hand, results from chemical hardness show that drug-functionalized zigzag (8,0) and armchair (4,4) complexes in the tip-attachment configuration possess the smallest and greatest chemical hardness, respectively. By computing the solvation energy, it is found that the solution of the drug and all complexes are spontaneous in water. Furthermore, chirality, type of nanovector (nanotube or nanocone), or attachment configuration have no effects on solvation energy of complexes.

Keywords: carbon nanotube, drug delivery, cyclophosphamide drug, density functional theory (DFT)

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Authors: Jin Uk Han, Hye Won Han, Hyo Lim Kang, Tae An Kim, Seung Ho Han

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Direct-drive generators for large-scale wind turbine, which are divided into AFPM(Axial Flux Permanent Magnet) and RFPM(Radial Flux Permanent Magnet) type machine, have attracted interest because of a higher energy density in comparison with gear train type generators. Each type of the machines provides distinguishable geometrical features such as narrow width with a large diameter for the AFPM-type machine and wide width with a certain diameter for the RFPM-type machine. When the AFPM-type machine is applied, an increase of electric power production through a multi-stage arrangement in axial direction is easily achieved. On the other hand, the RFPM-type machine can be applied by using its geometric feature of wide width. In this study, a hybrid two-stage direct-drive generator for 6.2MW class wind turbine was proposed, in which the two-stage AFPM-type machine for 5 MW was composed of two models arranged in axial direction with a hollow shape topology of the rotor with annular disc, the stator and the main shaft mounted on coupled slew bearings. In addition, the RFPM-type machine for 1.2MW was installed at the empty space of the rotor. Analytic results obtained from an electro-magnetic and structural interaction analysis showed that the structural weight of the proposed hybrid two-stage direct-drive generator can be achieved as 155tonf in a condition satisfying the requirements of structural behaviors such as allowable air-gap clearance and strength. Therefore, it was sure that the 6.2MW hybrid two-stage direct-drive generator is competitive than conventional generators. (NRF grant funded by the Korea government MEST, No. 2017R1A2B4005405).

Keywords: AFPM-type machine, direct-drive generator, electro-magnetic analysis, large-scale wind turbine, RFPM-type machine

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Authors: Awal Liman Sale

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The world is fast becoming a global village; and a necessary tool for this process is communication, of which telecommunication is a key player. The quantum development is very rapid as one innovation replaces another in a matter of weeks. Interconnected phone calls across the different Nigerian Telecom service providers are mostly difficult to connect and often diverted, incurring unnecessary charges on the customers. This compels the consumers to register and use multiple subscriber information modules (SIM) so that they can switch to another if one fails. This study aims to identify and prioritize the key factors in selecting telecom service providers by subscribers in Nigeria using the Analytical Hierarchy Process (AHP) in order to match the factors with the GSM network providers and create a hierarchical structure. Opinions of 400 random subscribers of different service providers will be sought using the questionnaire. In general, four components and ten sub-components will be examined in this study. After determining the weight of these components, the importance of each in choosing the service will be prioritized in Nigeria.

Keywords: analytical hierarchy process, global village, Nigerian telecommunication, subscriber information modules

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Authors: Vipresh Mehta , Aman Abhishek, Jatin Batra, Gautam Iyer

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Huge amount of solar radiation reaching the earth can be harnessed to provide electricity through Photo voltaic (PV) panels. The solar PV is an exciting technology but suffers from low efficiency. A study on low efficiency in multi MW solar power plants reveals that the electric yield of the PV modules is reduced due to reflection of the irradiation from the sun and when a module’s temperature is elevated, as there is decrease in the voltage and efficiency. We intend to alter the structure of the PV system, We also intend to improve the efficiency of the Solar Photo Voltaic Panels by active cooling to reduce the temperature losses considerably and decrease reflection losses to some extent. Reflectors/concentrators and anti-reflecting coatings are also used to intensify the amount of output produced from the system. Apart from this, transformer-less Grid-tied Inverter. And also, a T-LCL immitance circuit is used to reduce the harmonics and produce a constant output from the entire system.

Keywords: PV panels, efficiency improvement, active cooling, quantum dots, organic-inorganic hybrid 3D panel, ground water tunneling

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Authors: Ali Kadivar, Kaveh Niayesh

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The integration of green energy resources is a major focus, and the role of Medium Voltage Direct Current (MVDC) systems is exponentially expanding. However, the protection of MVDC systems against DC faults is a challenge that can have consequences on reliable and safe grid operation. This challenge reveals the need for MVDC circuit breakers (MVDC CB), which are in infancies of their improvement. Therefore will be a lack of MVDC CBs standards, including thresholds for acceptable power losses and operation speed. To establish a baseline for comparison purposes, a benchmark system for testing future MVDC CBs is vital. The literatures just give the timing sequence of each switch and the emphasis is on the topology, without in-depth study on the control algorithm of DCCB, as the circuit breaker control system is not yet systematic. A digital testing benchmark is designed for the Proof-of-concept of simulation studies using software models. It can validate studies based on real-time digital simulators and Transient Network Analyzer (TNA) models. The proposed experimental setup utilizes data accusation from the accurate sensors installed on the tested MVDC CB and through general purpose input/outputs (GPIO) from the microcontroller and PC Prototype studies in the laboratory-based models utilizing Hardware-in-the-Loop (HIL) equipment connected to real-time digital simulators is achieved. The improved control algorithm of the circuit breaker can reduce the peak fault current and avoid arc resignation, helping the coordination of DCCB in relay protection. Moreover, several research gaps are identified regarding case studies and evaluation approaches.

Keywords: DC circuit breaker, hardware-in-the-loop, real time digital simulation, testing benchmark

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Authors: Heiko Weiß, Andreas Meister, Christoph Ament, Nils Dreifke

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Linear actuators are deployed in a wide range of applications. This paper presents the modeling and system identification of a variable excited linear direct drive (LDD). The LDD is designed based on linear hybrid stepper technology exhibiting the characteristic tooth structure of mover and stator. A three-phase topology provides the thrust force caused by alternating strengthening and weakening of the flux of the legs. To achieve best possible synchronous operation, the phases are commutated sinusoidal. Despite the fact that these LDDs provide high dynamics and drive forces, noise emission limits their operation in calm workspaces. To overcome this drawback an additional excitation of the magnetic circuit is introduced to LDD using additional enabling coils instead of permanent magnets. The new degree of freedom can be used to reduce force variations and related noise by varying the excitation flux that is usually generated by permanent magnets. Hence, an identified simulation model is necessary to analyze the effects of this modification. Especially the force variations must be modeled well in order to reduce them sufficiently. The model can be divided into three parts: the current dynamics, the mechanics and the force functions. These subsystems are described with differential equations or nonlinear analytic functions, respectively. Ordinary nonlinear differential equations are derived and transformed into state space representation. Experiments have been carried out on a test rig to identify the system parameters of the complete model. Static and dynamic simulation based optimizations are utilized for identification. The results are verified in time and frequency domain. Finally, the identified model provides a basis for later design of control strategies to reduce existing force variations.

Keywords: force variations, linear direct drive, modeling and system identification, variable excitation flux

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Authors: Shabnam, Jagdeep Kumar

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Because of the impact of their greater surface area and smaller quantum sizes in comparison with other metal atoms or bulk metals, metal nanoparticles, such as those formed of gold, exhibit a variety of unusual chemical and physical properties. The size- and shape-dependent properties of gold nanoparticles (GNPs) are particularly notable. Metal nanoparticles have received a lot of attention due to their unique properties and exciting prospective uses in photonics, electronics, biological sensing, and imaging. The latest developments in GNP synthesis are discussed in this review. Green chemistry measures were used to assess the production of gold nanoparticles, with a focus on Process Mass Intensity (PMI). Based on these measurements, opportunities for improving synthetic approaches were found. With PMIs that were often in the thousands, solvent usage was found to be the main obstacle for nanoparticle synthesis, even ones that were otherwise considered to be environmentally friendly. Since ligated metal nanoparticles are the most industrially relevant but least environmentally friendly, their synthesis by arrested precipitation was chosen as the best chance for significant advances. Gold nanoparticles of small sizes and bio-stability are produced biochemically, and they are used in many biological applications.

Keywords: gold, nanoparticles, green synthesis, AuNP

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Authors: Alya A. Arabi

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Bioisosteres are functional groups that can be interchangeably used without affecting the potency of the drug. Bioisosteres have similar pharmacological properties. Bioisosterism is useful for modifying the physicochemical properties of a drug while obeying the Lipinski’s rules. Bioisosteres are key in optimizing the pharmacokinetic and pharmacodynamics properties of a drug. Tetrazole and carboxylate anions are non-classic bioisosteres. Density functional theory was used to obtain the wavefunction of the molecules and the optimized geometries. The quantum theory of atoms in molecules (QTAIM) was used to uncover the similarity of the average electron density in tetrazole and carboxylate anions. This similarity between the bioisosteres capped by a methyl group was valid despite the fact that the groups have different volumes, charges, energies, or electron populations. The biochemical correspondence of tetrazole and carboxylic acid was also determined to be a result of the similarity of the topography of the electrostatic potential (ESP). The ESP demonstrates the pharmacological and biochemical resemblance for a matching “key-and-lock” interaction.

Keywords: bioisosteres, carboxylic acid, density functional theory, electrostatic potential, tetrazole

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

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Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

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Authors: Latef M. Ali, Farah A. Abed, Zheen L. Mohammed

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In this paper, the effect of the Barium fluoride (BaF2) layer on the absorption efficiency of GaAs/InAs nanowire solar cells was investigated using the finite difference time domain (FDTD) method. By inserting the BaF2 as antireflection with the dominant size of 10 nm to fill the space between the shells of wires on the Si (111) substrate. The absorption is significantly improved due to the strong reabsorption of light reflected at the shells and compared with the reference cells. The present simulation leads to a higher absorption efficiency (Qabs) and reaches a value of 97%, and the external quantum efficiencies (EQEs) above 92% are observed. The current density (Jsc) increases by 0.22 mA/cm2 and the open-circuit voltage (Voc) is enhanced by 0.11 mV. it explore the design and optimization of high-efficiency solar cells on low-reflective absorption efficiency of GaAs/InAs using simulation software tool. The changes in the core and shell diameters profoundly affects the generation and recombination process, thus affecting the conversion efficiency of solar cells.

Keywords: nanowire solar cells, absorption efficiency, photovoltaic, band structures, FDTD simulation

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Authors: A. Ikhlef

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Image noise in computed tomography, is mainly caused by the statistical noise, system noise reconstruction algorithm filters. Since last few years, low dose x-ray imaging became more and more desired and looked as a technical differentiating technology among CT manufacturers. In order to achieve this goal, several technologies and techniques are being investigated, including both hardware (integrated electronics and photon counting) and software (artificial intelligence and machine learning) based solutions. From a hardware point of view, electronic noise could indeed be a potential driver for low and ultra-low dose imaging. We demonstrated that the reduction or elimination of this term could lead to a reduction of dose without affecting image quality. Also, in this study, we will show that we can achieve this goal using conventional electronics (low cost and affordable technology), designed carefully and optimized for maximum detective quantum efficiency. We have conducted the tests using large imaging objects such as 30 cm water and 43 cm polyethylene phantoms. We compared the image quality with conventional imaging protocols with radiation as low as 10 mAs (<< 1 mGy). Clinical validation of such results has been performed as well.

Keywords: computed tomography, electronic noise, scintillation detector, x-ray detector

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G(d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G(d,p) method show good agreement with experimental X-ray data. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide, polarizability

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Authors: Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević

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Quantitative structure-retention relationship (QSRR) analysis was used to predict the chromatographic behavior of s-triazine derivatives by using theoretical descriptors computed from the chemical structure. Fundamental basis of the reported investigation is to relate molecular topological descriptors with chromatographic behavior of s-triazine derivatives obtained by reversed-phase (RP) thin layer chromatography (TLC) on silica gel impregnated with paraffin oil and applied ethanol-water (φ = 0.5-0.8; v/v). Retention parameter (RM0) of 14 investigated s-triazine derivatives was used as dependent variable while simple connectivity index different orders were used as independent variables. The best QSRR model for predicting RM0 value was obtained with simple third order connectivity index (3χ) in the second-degree polynomial equation. Numerical values of the correlation coefficient (r=0.915), Fisher's value (F=28.34) and root mean square error (RMSE = 0.36) indicate that model is statistically significant. In order to test the predictive power of the QSRR model leave-one-out cross-validation technique has been applied. The parameters of the internal cross-validation analysis (r2CV=0.79, r2adj=0.81, PRESS=1.89) reflect the high predictive ability of the generated model and it confirms that can be used to predict RM0 value. Multivariate classification technique, hierarchical cluster analysis (HCA), has been applied in order to group molecules according to their molecular connectivity indices. HCA is a descriptive statistical method and it is the most frequently used for important area of data processing such is classification. The HCA performed on simple molecular connectivity indices obtained from the 2D structure of investigated s-triazine compounds resulted in two main clusters in which compounds molecules were grouped according to the number of atoms in the molecule. This is in agreement with the fact that these descriptors were calculated on the basis of the number of atoms in the molecule of the investigated s-triazine derivatives.

Keywords: s-triazines, QSRR, chemometrics, chromatography, molecular descriptors

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Authors: Farhad Reyazat, Richard Werner

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This paper contributes to the existent literature by developing a framework that explains how to monitor potential threats to banking sector stability. The study explores structural vulnerabilities at the country level, but also look at bilateral exposures within a network context. The study contributes in analysing of the European banking systemic risk at aggregated level, which integrates the characteristics of bank size, and interconnectedness relative to the size of the economy which ultimate risk belong to, taking to account the concentration ratio of the banking industry within the whole economy. The nature of the systemic risk depends on the interplay of the network topology with the nature of financial transactions over the network, assets and buffer stemming from bank size, correlations, and the nature of the shocks to the financial system. The study’s results illustrate the contribution of banks’ size, size of economy and concentration of counterparty exposures to a given country’s banks in explaining its systemic importance, how much the banking network depends on a few traditional hubs activities and the changes of this dependencies over the last 9 years. The role of few of traditional hubs such as Swiss banks and British Banks and also Irish banks- where the financial sector is fairly new and grew strongly between 1990s till 2008- take the fourth position on 2014 reducing the relative size since 2006 where they had the first position. In-degree concentration index analysis in the study shows concentration index of banking network was not changed since financial crisis 2007-8. In-degree concentration index on first quarter of 2014 indicates that US, UK and Germany together, getting over 70% of the network exposures. The result of comparing the in-degree concentration index with 2007-4Q, shows the same group having over 70% of the network exposure, however the UK getting more important role in the hub and the market share of US and Germany are slightly diminished.

Keywords: systemic risk, counterparty risk, financial stability, interconnectedness, banking concentration, european banks risk, network effect on systemic risk, concentration risk

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Authors: Gastão Soares Ximenes de Oliveira, Richar Nicolás Durán, Romeo Micah Szmoski, Eloiza Aparecida Avila de Matos, Elano Gustavo Rein

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This article aims to present an experimental method to determine Planck's constant by calculating the cutting potential V₀ from LEDs with different wavelengths. The experiment is designed using Arduino as a central tool in order to make the experimental activity more engaging and attractive for students with the use of digital technologies. From the characteristic curves of each LED, graphical analysis was used to obtain the cutting potential, and knowing the corresponding wavelength, it was possible to calculate Planck's constant. This constant was also obtained from the linear adjustment of the cutting potential graph by the frequency of each LED. Given the relevance of Planck's constant in physics, it is believed that this experiment can offer teachers the opportunity to approach concepts from modern physics, such as the quantization of energy, in a more accessible and applied way in the classroom. This will not only enrich students' understanding of the fundamental nature of matter but also encourage deeper engagement with the principles of quantum physics.

Keywords: physics teaching, educational technology, modern physics, Planck constant, Arduino

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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: Suha I. Al-Nassar, K. M. Adel, F. Zainab

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This work was devoted for producing ZnO nanoparticles by pulsed laser ablation (PLA) of Zn metal plate in the aqueous environment of cetyl trimethyl ammonium bromide (CTAB) using Q-Switched Nd:YAG pulsed laser with wavelength= 1064 nm, Rep. rate= 10 Hz, Pulse duration= 6 ns and laser energy 50 mJ. Solution of nanoparticles is found stable in the colloidal form for a long time. The effect of ablation time on the optical and structure of ZnO was studied is characterized by UV-visible absorption. UV-visible absorption spectrum has four peaks at 256, 259, 265, 322 nm for ablation time (5, 10, 15, and 20 sec) respectively, our results show that UV–vis spectra show a blue shift in the presence of CTAB with decrease the ablation time and blue shift indicated to get smaller size of nanoparticles. The blue shift in the absorption edge indicates the quantum confinement property of nanoparticles. Also, FTIR transmittance spectra of ZnO2 nanoparticles prepared in these states show a characteristic ZnO absorption at 435–445cm^−1.

Keywords: zinc oxide nanoparticles, CTAB solution, pulsed laser ablation technique, spectroscopic characterization

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Authors: Sergei P. Efimov

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The anomalous magnetic moment of the electron is calculated by introducing the effective mass of the virtual part of the electron structure. In this case, the anomalous moment is inversely proportional to the effective mass Meff, which is shown to be a linear combination of the neutron, proton, and electrostatic electron field masses. The spin of a rotating structure is assumed to be equal to 3/2, while the spin of a 'bare' electron is equal to unity, the resultant spin being 1/2. A simple analysis gives the coefficients for a linear combination of proton and electron masses, the approximation precision giving here nine significant digits after the decimal point. The summand proportional to α² adds four more digits. Thus, the conception of the effective mass Meff leads to the formula for the total magnetic moment of the electron, which is accurate to fourteen digits. Association with the virtual beta-decay reaction and possible reasons for simplicity of the derived formula are discussed.

Keywords: anomalous magnetic moment of electron, comparison with quantum electrodynamics. effective mass, fifteen significant figures, proton and neutron masses

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Authors: Ahmed Shariful Alam, Abu Hena M. Mustafa Kamal, M. Abdul Rahman, M. Nasmus Sakib Khan Shabbir, Atiqul Islam

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According to the rules of quantum mechanics there is a non-vanishing probability of for an electron to tunnel through a thin insulating barrier or a thin capacitor which is not possible according to the laws of classical physics. Tunneling of electron through a thin insulating barrier or tunnel junction is a random event and the magnitude of current flowing due to the tunneling of electron is very low. As the current flowing through a Single Electron Transistor (SET) is the result of electron tunneling through tunnel junctions of its source and drain the supply voltage requirement is also very low. As a result, the power consumption across a Single Electron Transistor is ultra-low in comparison to that of a MOSFET. In this paper simulations have been done with PSPICE for an inverter built with both SETs and MOSFETs. 35mV supply voltage was used for a SET built inverter circuit and the supply voltage used for a CMOS inverter was 3.5V.

Keywords: ITRS, enhancement type MOSFET, island, DC analysis, transient analysis, power consumption, background charge co-tunneling

Procedia PDF Downloads 502