Search results for: orbital tuning
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 479

Search results for: orbital tuning

449 Real-Time Implementation of Self-Tuning Fuzzy-PID Controller for First Order Plus Dead Time System Base on Microcontroller STM32

Authors: Maitree Thamma, Witchupong Wiboonjaroen, Thanat Suknuan, Karan Homchat

Abstract:

First order plus dead time (FOPDT) is a high dynamic system. Therefore, the controller must be intelligent. This paper presents the development and implementation of self-tuning Fuzzy-PID controller for controlling the FOPDT system. The water level process used represented FOPDT system and the mathematical model of the system was approximated by using System Identification toolbox in Matlab. The control programming and Fuzzy-PID algorithm used Matlab/Simulink and run on Microcontroller STM32.

Keywords: real-time control, self-tuning fuzzy-PID, FOPDT system, the water lever process

Procedia PDF Downloads 262
448 DFT Study of Half Sandwich of Vanadium (IV) Cyclopentadienyl Complexes

Authors: Salem El-Tohami Ashoor

Abstract:

A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH2)3NAr)}2-((ηn-Cp)Cp)} (Ar = 2,6-Pri2C6H3)(Cp = C5H5 and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP (Becke) (Lee–Yang–Parr) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [V(ArN(CH2)3NAr)2Cl(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH2)3NAr)2Cl(η1-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: vanadium (IV) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

Procedia PDF Downloads 393
447 Origin of Hydrogen Bonding: Natural Bond Orbital Electron Donor-Acceptor Interactions

Authors: Mohamed Ayoub

Abstract:

We perform computational investigation using density functional theory, B3LYP with aug-cc-pVTZ basis set followed by natural bond orbital analysis (NBO), which provides best single “natural Lewis structure” (NLS) representation of chosen wavefunction (Ψ) with natural resonance theory (NRT) to provide an analysis of molecular electron density in terms of resonance structures (RS) and weights (w). We selected for the study a wide range of gas phase dimers (B…HA), with hydrogen bond dissociation energies (ΔEB…H) that span more than two orders of magnitude. We demonstrate that charge transfer from a donor Lewis-type NBO (nB:) to an acceptor non-Lewis-type NBO (σHA*) is the primary cause for H-bonding not classical electrostatic (dipole-dipole or ionic). We provide a variety of structure, and spectroscopic descriptors to support the conclusion, such as IR frequency shift (ΔνHA), H-bond penetration distance (ΔRB..H), bond order (bB..H), charge-transfer (CTB→HA) and the corresponding donor-acceptor stabilization energy (ΔE(2)).

Keywords: natural bond orbital, hydrogen bonding, electron donor, electron acceptor

Procedia PDF Downloads 414
446 Topological Analysis of Hydrogen Bonds in Pyruvic Acid-Water Mixtures

Authors: Ferid Hammami

Abstract:

The molecular geometries of the possible conformations of pyruvic acid-water complexes (PA-(H₂O)ₙ = 1- 4) have been fully optimized at DFT/B3LYP/6-311G ++ (d, p) levels of calculation. Among several optimized molecular clusters, the most stable molecular arrangements obtained when one, two, three, and four water molecules are hydrogen-bonded to a central pyruvic acid molecule are presented in this paper. Apposite topological and geometrical parameters are considered as primary indicators of H-bond strength. Atoms in molecules (AIM) analysis shows that pyruvic acid can form a ring structure with water, and the molecular structures are stabilized by both strong O-H...O and C-H...O hydrogen bonds. In large clusters, classical O-H...O hydrogen bonds still exist between water molecules, and a cage-like structure is built around some parts of the central molecule of pyruvic acid. The electrostatic potential energy map (MEP) and the HOMO-LUMO molecular orbital (highest occupied molecular orbital-lowest unoccupied molecular orbital) analysis has been performed for all considered complexes.

Keywords: pyruvic acid, PA-water complex, hydrogen bonding, DFT, AIM, MEP, HOMO-LUMO

Procedia PDF Downloads 188
445 Molecular and Electronic Structure of Chromium (III) Cyclopentadienyl Complexes

Authors: Salem El-Tohami Ashoor

Abstract:

Here we show that the reduction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, this was optimization by using density functional theory (DFT) and then was comparing with experimental data, also other possibility of Cp interacted with ion metal were tested like η1 ,η2 ,η3 and η4 under optimization system. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP ( Becke)( Lee–Yang–Parr ) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of chromium cyclopentadienyl. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium(III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

Procedia PDF Downloads 481
444 Efficient Tuning Parameter Selection by Cross-Validated Score in High Dimensional Models

Authors: Yoonsuh Jung

Abstract:

As DNA microarray data contain relatively small sample size compared to the number of genes, high dimensional models are often employed. In high dimensional models, the selection of tuning parameter (or, penalty parameter) is often one of the crucial parts of the modeling. Cross-validation is one of the most common methods for the tuning parameter selection, which selects a parameter value with the smallest cross-validated score. However, selecting a single value as an "optimal" value for the parameter can be very unstable due to the sampling variation since the sample sizes of microarray data are often small. Our approach is to choose multiple candidates of tuning parameter first, then average the candidates with different weights depending on their performance. The additional step of estimating the weights and averaging the candidates rarely increase the computational cost, while it can considerably improve the traditional cross-validation. We show that the selected value from the suggested methods often lead to stable parameter selection as well as improved detection of significant genetic variables compared to the tradition cross-validation via real data and simulated data sets.

Keywords: cross validation, parameter averaging, parameter selection, regularization parameter search

Procedia PDF Downloads 391
443 Theoretical Studies on the Formation Constant, Geometry, Vibrational Frequencies and Electronic Properties Dinuclear Molybdenum Complexes

Authors: Mahboobeh Mohadeszadeh, Behzad Padidaran Moghaddam

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

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

Procedia PDF Downloads 241
442 Optimizing Perennial Plants Image Classification by Fine-Tuning Deep Neural Networks

Authors: Khairani Binti Supyan, Fatimah Khalid, Mas Rina Mustaffa, Azreen Bin Azman, Amirul Azuani Romle

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Perennial plant classification plays a significant role in various agricultural and environmental applications, assisting in plant identification, disease detection, and biodiversity monitoring. Nevertheless, attaining high accuracy in perennial plant image classification remains challenging due to the complex variations in plant appearance, the diverse range of environmental conditions under which images are captured, and the inherent variability in image quality stemming from various factors such as lighting conditions, camera settings, and focus. This paper proposes an adaptation approach to optimize perennial plant image classification by fine-tuning the pre-trained DNNs model. This paper explores the efficacy of fine-tuning prevalent architectures, namely VGG16, ResNet50, and InceptionV3, leveraging transfer learning to tailor the models to the specific characteristics of perennial plant datasets. A subset of the MYLPHerbs dataset consisted of 6 perennial plant species of 13481 images under various environmental conditions that were used in the experiments. Different strategies for fine-tuning, including adjusting learning rates, training set sizes, data augmentation, and architectural modifications, were investigated. The experimental outcomes underscore the effectiveness of fine-tuning deep neural networks for perennial plant image classification, with ResNet50 showcasing the highest accuracy of 99.78%. Despite ResNet50's superior performance, both VGG16 and InceptionV3 achieved commendable accuracy of 99.67% and 99.37%, respectively. The overall outcomes reaffirm the robustness of the fine-tuning approach across different deep neural network architectures, offering insights into strategies for optimizing model performance in the domain of perennial plant image classification.

Keywords: perennial plants, image classification, deep neural networks, fine-tuning, transfer learning, VGG16, ResNet50, InceptionV3

Procedia PDF Downloads 32
441 Explanation of the Electron Transfer Mechanism from β-Carotene to N-Pentyl Peroxyl Radical by Density Functional Theory Method

Authors: E. Esra Kasapbaşı, Büşra Yıldırım

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Weak oxidizing radicals, such as alkyl peroxyl derivatives, react with carotenoids through hydrogen atom transfer to form neutral carotenoid radicals. Using the DFT method, it has been observed that s-cis-β-carotene is more stable than all-transforms. In the context of this study, an attempt is made to explain the reaction mechanism of the isomers of β-carotene, which exhibits antioxidant properties, with n-pentyl peroxide, one of the alkyl peroxyl molecules, using the Density Functional Theory (DFT) method. The cis and transforms of β-carotene are used in the study to determine which form is more reactive. For this purpose, Natural Bond Orbital (NBO) charges of all optimized structures are calculated, and electron transfer is determined by examining electron transitions between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). Additionally, the radical character and reaction mechanism of β-carotene in a radical environment are attempted to be explained based on the calculations. The theoretical inclination of whether β-carotene in cis or transforms is more active in reaction is also discussed. All these calculations are performed in the gas phase using the Integral Equation Formalism Polarizable Continuum Model IEFPCM method with dichloromethane as the solvent.

Keywords: β-carotene, n-pentyl peroxyl radical, DFT, TD-DFT

Procedia PDF Downloads 48
440 DFT Study of Hoogsteen-Type Base Pairs

Authors: N. Amraoui, D. Hammoutene

Abstract:

We have performed a theoretical study using dispersion-corrected Density Functional Methods to evaluate a variety of artificial nucleobases as candidates for metal-mediated Hoogsteen-type base pairs. We focus on A-M-T Hoogsteen-type base pair with M=Co(II), Ru(I), Ni(I). All calculations are performed using (ADF 09) program. Metal-mediated Hoogsteen-type base pairs are studied as drug candidates, their geometry optimizations are performed at ZORA/TZ2P/BLYP-D level. The molecular geometries and different energies as total energies, coordination energies, Pauli interactions, orbital interactions and electrostatic energies are determined.

Keywords: chemistry, biology, density functional method, orbital interactions

Procedia PDF Downloads 265
439 Power System Stability Enhancement Using Self Tuning Fuzzy PI Controller for TCSC

Authors: Salman Hameed

Abstract:

In this paper, a self-tuning fuzzy PI controller (STFPIC) is proposed for thyristor controlled series capacitor (TCSC) to improve power system dynamic performance. In a STFPIC controller, the output scaling factor is adjusted on-line by an updating factor (α). The value of α is determined from a fuzzy rule-base defined on error (e) and change of error (Δe) of the controlled variable. The proposed self-tuning controller is designed using a very simple control rule-base and the most natural and unbiased membership functions (MFs) (symmetric triangles with equal base and 50% overlap with neighboring MFs). The comparative performances of the proposed STFPIC and the standard fuzzy PI controller (FPIC) have been investigated on a multi-machine power system (namely, 4 machine two area system) through detailed non-linear simulation studies using MATLAB/SIMULINK. From the simulation studies it has been found out that for damping oscillations, the performance of the proposed STFPIC is better than that obtained by the standard FPIC. Moreover, the proposed STFPIC as well as the FPIC have been found to be quite effective in damping oscillations over a wide range of operating conditions and are quite effective in enhancing the power carrying capability of the power system significantly.

Keywords: genetic algorithm, power system stability, self-tuning fuzzy controller, thyristor controlled series capacitor

Procedia PDF Downloads 395
438 Facies Sedimentology and Astronomic Calibration of the Reinech Member (Lutetian)

Authors: Jihede Haj Messaoud, Hamdi Omar, Hela Fakhfakh Ben Jemia, Chokri Yaich

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The Upper Lutetian alternating marl–limestone succession of Reineche Member was deposited over a warm shallow carbonate platform that permits Nummulites proliferation. High-resolution studies of 30 meters thick Nummulites-bearing Reineche Member, cropping out in Central Tunisia (Jebel Siouf), have been undertaken, regarding pronounced cyclical sedimentary sequences, in order to investigate the periodicity of cycles and their related orbital-scale oceanic and climatic changes. The palaeoenvironmental and palaeoclimatic data are preserved in several proxies obtainable through high-resolution sampling and laboratories measurement and analysis as magnetic susceptibility (MS) and carbonates contents in conjunction with a wireline logging tools. The time series analysis of proxies permits to establish cyclicity orders present in the studied intervals which could be linked to the orbital cycles. MS records provide high-resolution proxies for relative sea level change in Late Lutetian strata. The spectral analysis of MS fluctuations confirmed the orbital forcing by the presence of the complete suite of orbital frequencies in the precession of 23 ka, the obliquity of 41 ka, and notably the two modes of eccentricity of 100 and 405 ka. Regarding the two periodic sedimentary cycles detected by wavelet analysis of proxy fluctuations which coincide with the long-term 405 ka eccentricity cycle, the Reineche Member spanned 0,8 Myr. Wireline logging tools as gamma ray and sonic were used as a proxies to decipher cyclicity and trends in sedimentation and contribute to identifying and correlate units. There are used to constraint the highest frequency cyclicity modulated by a long term wavelength cycling apparently controlled by clay content. Interpreted as a result of variations in carbonate productivity, it has been suggested that the marl-limestone couplets, represent the sedimentary response to the orbital forcing. The calculation of cycle durations through Reineche Member, is used as a geochronometer and permit the astronomical calibration of the geologic time scale. Furthermore, MS coupled with carbonate contents, and fossil occurrences provide strong evidence for combined detrital inputs and marine surface carbonate productivity cycles. These two synchronous processes were driven by the precession index and ‘fingerprinted’ in the basic marl–limestone couplets, modulated by orbital eccentricity.

Keywords: magnetic susceptibility, cyclostratigraphy, orbital forcing, spectral analysis, Lutetian

Procedia PDF Downloads 276
437 An Ab Initio Molecular Orbital Theory and Density Functional Theory Study of Fluorous 1,3-Dion Compounds

Authors: S. Ghammamy, M. Mirzaabdollahiha

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Quantum mechanical calculations of energies, geometries, and vibrational wavenumbers of fluorous 1,3-dion compounds are carried out using density functional theory (DFT/B3LYP) method with LANL2DZ basis sets. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. The thermodynamic functions of fluorous 1,3-dion compounds have been performed at B3LYP/LANL2DZ basis sets. The theoretical spectrograms for F NMR spectra of fluorous 1,3-dion compounds have also been constructed. The F NMR nuclear shieldings of fluoride ligands in fluorous 1,3-dion compounds have been studied quantum chemical.

Keywords: density function theory, natural bond orbital, HOMO, LOMO, fluorous

Procedia PDF Downloads 366
436 A Tool Tuning Approximation Method: Exploration of the System Dynamics and Its Impact on Milling Stability When Amending Tool Stickout

Authors: Nikolai Bertelsen, Robert A. Alphinas, Klaus B. Orskov

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The shortest possible tool stickout has been the traditional go-to approach with expectations of increased stability and productivity. However, experimental studies at Danish Advanced Manufacturing Research Center (DAMRC) have proven that for some tool stickout lengths, there exist local productivity optimums when utilizing the Stability Lobe Diagrams for chatter avoidance. This contradicts with traditional logic and the best practices taught to machinists. This paper explores the vibrational characteristics and behaviour of a milling system over the tool stickout length. The experimental investigation has been conducted by tap testing multiple endmills where the tool stickout length has been varied. For each length, the modal parameters have been recorded and mapped to visualize behavioural tendencies. Furthermore, the paper explores the correlation between the modal parameters and the Stability Lobe Diagram to outline the influence and importance of each parameter in a multi-mode system. The insights are conceptualized into a tool tuning approximation solution. It builds on an almost linear change in the natural frequencies when amending tool stickout, which results in changed positions of the Chatter-free Stability Lobes. Furthermore, if the natural frequency of two modes become too close, it will onset of the dynamic absorber effect phenomenon. This phenomenon increases the critical stable depth of cut, allowing for a more stable milling process. Validation tests on the tool tuning approximation solution have shown varying success of the solution. This outlines the need for further research on the boundary conditions of the solution to understand at which conditions the tool tuning approximation solution is applicable. If the conditions get defined, the conceptualized tool tuning approximation solution outlines an approach for quick and roughly approximating tool stickouts with the potential for increased stiffness and optimized productivity.

Keywords: milling, modal parameters, stability lobes, tap testing, tool tuning

Procedia PDF Downloads 124
435 Self-Tuning Dead-Beat PD Controller for Pitch Angle Control of a Bench-Top Helicopter

Authors: H. Mansor, S.B. Mohd-Noor, N. I. Othman, N. Tazali, R. I. Boby

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This paper presents an improved robust Proportional Derivative controller for a 3-Degree-of-Freedom (3-DOF) bench-top helicopter by using adaptive methodology. Bench-top helicopter is a laboratory scale helicopter used for experimental purposes which is widely used in teaching laboratory and research. Proportional Derivative controller has been developed for a 3-DOF bench-top helicopter by Quanser. Experiments showed that the transient response of designed PD controller has very large steady state error i.e., 50%, which is very serious. The objective of this research is to improve the performance of existing pitch angle control of PD controller on the bench-top helicopter by integration of PD controller with adaptive controller. Usually standard adaptive controller will produce zero steady state error; however response time to reach desired set point is large. Therefore, this paper proposed an adaptive with deadbeat algorithm to overcome the limitations. The output response that is fast, robust and updated online is expected. Performance comparisons have been performed between the proposed self-tuning deadbeat PD controller and standard PD controller. The efficiency of the self-tuning dead beat controller has been proven from the tests results in terms of faster settling time, zero steady state error and capability of the controller to be updated online.

Keywords: adaptive control, deadbeat control, bench-top helicopter, self-tuning control

Procedia PDF Downloads 300
434 Theorical Studies on the Structural Properties of 2,3-Bis(Furan-2-Yl)Pyrazino[2,3-F][1,10]Phenanthroline Derivaties

Authors: Zahra Sadeghian

Abstract:

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

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

Procedia PDF Downloads 343
433 Experimental Study of Hyperparameter Tuning a Deep Learning Convolutional Recurrent Network for Text Classification

Authors: Bharatendra Rai

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The sequence of words in text data has long-term dependencies and is known to suffer from vanishing gradient problems when developing deep learning models. Although recurrent networks such as long short-term memory networks help to overcome this problem, achieving high text classification performance is a challenging problem. Convolutional recurrent networks that combine the advantages of long short-term memory networks and convolutional neural networks can be useful for text classification performance improvements. However, arriving at suitable hyperparameter values for convolutional recurrent networks is still a challenging task where fitting a model requires significant computing resources. This paper illustrates the advantages of using convolutional recurrent networks for text classification with the help of statistically planned computer experiments for hyperparameter tuning.

Keywords: long short-term memory networks, convolutional recurrent networks, text classification, hyperparameter tuning, Tukey honest significant differences

Procedia PDF Downloads 95
432 A Clustering Algorithm for Massive Texts

Authors: Ming Liu, Chong Wu, Bingquan Liu, Lei Chen

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Internet users have to face the massive amount of textual data every day. Organizing texts into categories can help users dig the useful information from large-scale text collection. Clustering, in fact, is one of the most promising tools for categorizing texts due to its unsupervised characteristic. Unfortunately, most of traditional clustering algorithms lose their high qualities on large-scale text collection. This situation mainly attributes to the high- dimensional vectors generated from texts. To effectively and efficiently cluster large-scale text collection, this paper proposes a vector reconstruction based clustering algorithm. Only the features that can represent the cluster are preserved in cluster’s representative vector. This algorithm alternately repeats two sub-processes until it converges. One process is partial tuning sub-process, where feature’s weight is fine-tuned by iterative process. To accelerate clustering velocity, an intersection based similarity measurement and its corresponding neuron adjustment function are proposed and implemented in this sub-process. The other process is overall tuning sub-process, where the features are reallocated among different clusters. In this sub-process, the features useless to represent the cluster are removed from cluster’s representative vector. Experimental results on the three text collections (including two small-scale and one large-scale text collections) demonstrate that our algorithm obtains high quality on both small-scale and large-scale text collections.

Keywords: vector reconstruction, large-scale text clustering, partial tuning sub-process, overall tuning sub-process

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431 Miniaturized and Compact Monopole Corner Antenna with a Periodic Slot Truncated and T-Inverted Stub-Tuning for Ultra Wideband Applications

Authors: R. Dakir, J. Zbitou, Ahmed Mouhsen, A. Errkik, A. Tajmouati, M. Latrach

Abstract:

The design and analysis of a new compact and miniaturized monopole antenna structure for ultra wideband (UWB) wireless applications are presented and suggested in this paper. The proposed antenna structure is based on corner radiator patch with T-shaped slot and fed by mictostrip feed line with a partial ground plane combined a periodic rectangular slot and inverted T-stub tuning to increase the bandwidth. The design parameters and the performance of the suggested antenna are investigated by using 'CST Microwave Studio' and Advanced Design System. The final prototype of the proposed antenna operates from 3GHZ to 25GHz, corresponding to wide input impedance bandwidth around (157.14%) with a size of 16*24mm2 and can be easily integrated with radio-frequency or microwave circuits with low cost manufacturing. Details of the UWB antenna design and both simulated and measured results are described and discussed.

Keywords: UWB, T-shaped slots, improvement, bandwidth, stub tuning

Procedia PDF Downloads 274
430 Investigating the Difference in Stability of Various Isomeric Hydrogen Bonded Dimers

Authors: Mohamed Ayoub

Abstract:

The structures and energetics of various isomeric hydrogen bonded dimers, such as (FH…OC, FH…CO), (FH…CNH, FH…NCH), (FH…N2O, FH…ON2), and (FH…NHCO, FH…OCNH) have been investigated using DFT B3LYP with aug-cc-pVTZ basis set and by natural bond orbital (NBO) analysis. For each isomeric pair we calculated: H-bond energy (ΔEB…H), charge-transfer (QCT), where B is atom bearing lone-pairs in CO, CNH, NCH, N2O, and NHCO, H-bond distances (RB…H), the elongation of HF bond (ΔRHF) and the red-shift of HF stretching frequency (ΔVHF). We conclude that the principle difference in the relative stability between each isomeric pair is attributed to distinctive interaction of carbon and oxygen lone pairs of CO, carbon and nitrogen lone-pairs of CNH and NCH, and nitrogen and oxygen lone pairs of N2O and NHCO into the unfilled antibond on HF (σ*HF).

Keywords: charge transfer, computational chemistry, isomeric hydrogen bond, natural bond orbital

Procedia PDF Downloads 221
429 Band Gap Tuning Based on Adjustable Stiffness of Local ‎Resonators ‎

Authors: Hossein Alimohammadi, Kristina Vassiljeva, Hassan HosseinNia, Eduard Petlenkov

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This research article discusses the mechanisms for bandgap tuning of beam-type resonators to achieve ‎broadband vibration suppression through adjustable stiffness. The method involves changing the center of ‎mass of the cantilever-type resonator to achieve piezo-free tuning of stiffness. The study investigates the ‎effect of the center of masses variation (δ) of attached masses on the bandgap and vibration suppression ‎performance of a non-uniform beam-type resonator within a phononic structure. The results suggest that the ‎cantilever-type resonator beam can be used to achieve tunability and real-time control and indicate that ‎varying δ significantly impacts the bandgap and transmittance response. Additionally, the research explores ‎the use of the first and second modes of resonators for tunability and real-time control. These findings examine ‎the feasibility of this approach, demonstrate the potential for improving resonator performance, and provide ‎insights into the design and optimization of metamaterial beams for vibration suppression applications.

Keywords: bandgap, adjustable stiffness, spatial variation, tunability

Procedia PDF Downloads 59
428 Self-Tuning-Filter and Fuzzy Logic Control for Shunt Active Power Filter

Authors: Kaddari Faiza, Mazari Benyounes, Mihoub Youcef, Safa Ahmed

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Active filtering of electric power has now become a mature technology for reactive power and harmonic compensation caused by the proliferation of power electronics devices used for industrial, commercial and residential purposes. The aim of this study is to enhance the power quality by improving the performances of shunt active power filter in harmonic mitigation to obtain sinusoidal source currents with very weak ripples. A power circuit configuration and control scheme for shunt active power filter are described with an improved method for harmonics compensation using self-tuning-filter for harmonics identification and fuzzy logic control to generate reference current. Simulation results (using MATLAB/SIMULINK) illustrates the compensation characteristics of the proposed control strategy. Analysis of these results proves the feasibility and effectiveness of this method to improve the power quality and also show the performances of fuzzy logic control which provides flexibility, high precision and fast response. The total harmonic distortion (THD %) for the simulations found to be within the recommended imposed IEEE 519-1992 harmonic standard.

Keywords: Active Powers Filter (APF), Self-Tuning-Filter (STF), fuzzy logic control, hysteresis-band control

Procedia PDF Downloads 705
427 Reconstruction of Complex Post Oncologic Maxillectomy Defects

Authors: Vinay Kant Shankhdhar

Abstract:

Purpose: Maxillary defects are three dimensional and require complex bone and soft tissue reconstruction. Maxillary reconstruction using fibula osteocutaneous flaps in situation requiring orbital floor, orbital wall, palatal defects, and external skin, all at the same time require special planning and multiple osteotomies. We tried to improvise our reconstruction using multiple osteotomies and skin paddle designs for fibula and Flexor Hallucis Longus Muscle. This study aims at discussing the planning and outcome in complex maxillary reconstructions using fibula flaps and soft tissue flaps with or without bone grafts. Material and Methods: From 2011 to 2017 a total of 129 Free fibula flaps were done, 67 required two or more struts, 164 Anterolateral Thigh Flaps, 11 Deep Inferior Epigastric Artery perforator flaps and 3 vertical rectus abdominis muscle flaps with iliac crest bone graft. The age range was 2 to 70 years. The reconstruction was evaluated based on the post-operative rehabilitation including orbital support (prevention of diplopia), oral diet, speech and cosmetic appearance. Results: The follow- up is from 5 years to 1 year. In this series, we observed that the common complications were the de-vascularisation of most distal segment of osteotomised fibula and native skin necrosis. Commonest area of breakdown is the medial canthal region. Plate exposure occurs most commonly at the pyriform sinus. There was extrusion of one non-vascularized bone graft. All these complications were noticed post-radiotherapy. Conclusions: The use of free fibula osteocutaneous flap gives very good results when only alveolar reconstruction is required. The reconstruction of orbital floor with extensive skin loss with post operative radiotherapy has maximum complication rate in long term follow up. A soft tissue flap with non vascularized bone graft may be the best option in such cases.

Keywords: maxilla reconstruction, fibula maxilla, post cancer maxillary reconstruction

Procedia PDF Downloads 105
426 A CMOS Capacitor Array for ESPAR with Fast Switching Time

Authors: Jin-Sup Kim, Se-Hwan Choi, Jae-Young Lee

Abstract:

A 8-bit CMOS capacitor array is designed for using in electrically steerable passive array radiator (ESPAR). The proposed capacitor array shows the fast response time in rising and falling characteristics. Compared to other works in silicon-on-insulator (SOI) or silicon-on-sapphire (SOS) technologies, it shows a comparable tuning range and switching time with low power consumption. Using the 0.18um CMOS, the capacitor array features a tuning range of 1.5 to 12.9 pF at 2.4GHz. Including the 2X4 decoder for control interface, the Chip size is 350um X 145um. Current consumption is about 80 nA at 1.8 V operation.

Keywords: CMOS capacitor array, ESPAR, SOI, SOS, switching time

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425 Improving the Frequency Response of a Circular Dual-Mode Resonator with a Reconfigurable Bandwidth

Authors: Muhammad Haitham Albahnassi, Adnan Malki, Shokri Almekdad

Abstract:

In this paper, a method for reconfiguring bandwidth in a circular dual-mode resonator is presented. The method concerns the optimized geometry of a structure that may be used to host the tuning elements, which are typically RF (Radio Frequency) switches. The tuning elements themselves, and their performance during tuning, are not the focus of this paper. The designed resonator is able to reconfigure its fractional bandwidth by adjusting the inter-coupling level between the degenerate modes, while at the same time improving its response by adjusting the external-coupling level and keeping the center frequency fixed. The inter-coupling level has been adjusted by changing the dimensions of the perturbation element, while the external-coupling level has been adjusted by changing one of the feeder dimensions. The design was arrived at via optimization. Agreeing simulation and measurement results of the designed and implemented filters showed good improvements in return loss values and the stability of the center frequency.

Keywords: dual-mode resonators, perturbation theory, reconfigurable filters, software defined radio, cognitine radio

Procedia PDF Downloads 136
424 Normal Coordinate Analysis, Molecular Structure, Vibrational, Electronic Spectra, and NMR Investigation of 4-Amino-3-Phenyl-1H-1,2,4-Triazole-5(4H)-Thione by Ab Initio HF and DFT Method

Authors: Khaled Bahgat

Abstract:

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

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

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423 Practical Techniques of Improving State Estimator Solution

Authors: Kiamran Radjabli

Abstract:

State Estimator became an intrinsic part of Energy Management Systems (EMS). The SCADA measurements received from the field are processed by the State Estimator in order to accurately determine the actual operating state of the power systems and provide that information to other real-time network applications. All EMS vendors offer a State Estimator functionality in their baseline products. However, setting up and ensuring that State Estimator consistently produces a reliable solution often consumes a substantial engineering effort. This paper provides generic recommendations and describes a simple practical approach to efficient tuning of State Estimator, based on the working experience with major EMS software platforms and consulting projects in many electrical utilities of the USA.

Keywords: convergence, monitoring, state estimator, performance, troubleshooting, tuning, power systems

Procedia PDF Downloads 136
422 Excitation Dependent Luminescence in Cr³+ Doped MgAl₂O₄ Nanocrystals

Authors: Savita, Pargam Vashishtha, Govind Gupta, Ankush Vij, Anup Thakur

Abstract:

The ligand field dependent visible as well as NIR emission of the Cr³+dopant in spinel hosts has attracted immense attention in tuning the color emitted by the material. In this research, Mg1-xCrxAl₂O₄(x=0.5, 1, 3, 5, and 10 mol%) nanocrystals have been synthesizedby solution combustion method. The synthesized nanocrystals possessed a single phase cubic structure. The strong absorption by host lattice defects (antisite defects, F centres) andd-d transitions of Cr³+ ions lead to radiative emission in the visible and NIR region, respectively. The red-NIR emission in photoluminescence spectra inferred the octahedral symmetry of Cr³+ ions and anticipated the site distortion by the presence ofCr³+ clusters and antisite defects in the vicinity of Cr³+ ions. The thermoluminescence response of UV and γ-irradiated Cr doped MgAl2O4 samples revealed the formation of various shallow and deep defects with doping Cr³+ions. The induced structural cation disorder with an increase in doping concentration caused photoluminescence quenching beyond 3 mol% Cr³+ doping. The color tuning exhibited by Cr doped MgAl₂O₄ nanocrystals by varying Cr³+ ion concentration and excitation wavelength find its applicability in solid state lighting.

Keywords: antisite defects, cation disorder, color tuning, combustion synthesis

Procedia PDF Downloads 153
421 Self Tuning Controller for Reducing Cycle to Cycle Variations in SI Engine

Authors: Alirıza Kaleli, M. Akif Ceviz, Erdoğan Güner, Köksal Erentürk

Abstract:

The cyclic variations in spark ignition engines occurring especially under specific engine operating conditions make the maximum pressure variable for successive in-cylinder pressure cycles. Minimization of cyclic variations has a great importance in effectively operating near to lean limit, or at low speed and load. The cyclic variations may reduce the power output of the engine, lead to operational instabilities, and result in undesirable engine vibrations and noise. In this study, spark timing is controlled in order to reduce the cyclic variations in spark ignition engines. Firstly, an ARMAX model has developed between spark timing and maximum pressure using system identification techniques. By using this model, the maximum pressure of the next cycle has been predicted. Then, self-tuning minimum variance controller has been designed to change the spark timing for consecutive cycles of the first cylinder of test engine to regulate the in-cylinder maximum pressure. The performance of the proposed controller is illustrated in real time and experimental results show that the controller has a reliable effect on cycle to cycle variations of maximum cylinder pressure when the engine works under low speed conditions.

Keywords: cyclic variations, cylinder pressure, SI engines, self tuning controller

Procedia PDF Downloads 458
420 A Density Functional Theory Computational Study on the Inhibiting Action of Some Derivatives of 1,8-Bis(Benzylideneamino)Naphthalene against Aluminum Corrosion

Authors: Taher S. Ababneh, Taghreed M. A. Jazzazi, Tareq M. A. Alshboul

Abstract:

The inhibiting action against aluminum corrosion by three derivatives of 1,8-bis (benzylideneamino) naphthalene (BN) Schiff base has been investigated by means of DFT quantum chemical calculations at the B3LYP/6-31G(d) level of theory. The derivatives (CBN, NBN and MBN) were prepared from the condensation reaction of 1,8-diaminonaphthalene with substituted benzaldehyde (4-CN, 3-NO₂ and 3,4-(OMe)₂, respectively). Calculations were conducted to study the adsorption of each Schiff base on aluminum surface to evaluate its potential as a corrosion inhibitor. The computational structural features and electronic properties of each derivative such as relative energies and energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been reported. Thermodynamic functions and quantum chemical parameters such as the hardness of the inhibitor, the softness and the electrophilicity index were calculated to determine the derivative of the highest inhibition efficiency.

Keywords: corrosion, aluminum, DFT calculation, 1, 8-diaminonaphthalene, benzaldehyde

Procedia PDF Downloads 317