Search results for: DFT

Authors: Abdulnasir Hossen, Ulrich Heute

Abstract:

In 1990 [1] the subband-DFT (SB-DFT) technique was proposed. This technique used the Hadamard filters in the decomposition step to split the input sequence into low- and highpass sequences. In the next step, either two DFTs are needed on both bands to compute the full-band DFT or one DFT on one of the two bands to compute an approximate DFT. A combination network with correction factors was to be applied after the DFTs. Another approach was proposed in 1997 [2] for using a special discrete wavelet transform (DWT) to compute the discrete Fourier transform (DFT). In the first step of the algorithm, the input sequence is decomposed in a similar manner to the SB-DFT into two sequences using wavelet decomposition with Haar filters. The second step is to perform DFTs on both bands to obtain the full-band DFT or to obtain a fast approximate DFT by implementing pruning at both input and output sides. In this paper, the wavelet-based DFT (W-DFT) with Haar filters is interpreted as SB-DFT with Hadamard filters. The only difference is in a constant factor in the combination network. This result is very important to complete the analysis of the W-DFT, since all the results concerning the accuracy and approximation errors in the SB-DFT are applicable. An application example in spectral analysis is given for both SB-DFT and W-DFT (with different filters). The adaptive capability of the SB-DFT is included in the W-DFT algorithm to select the band of most energy as the band to be computed. Finally, the W-DFT is extended to the two-dimensional case. An application in image transformation is given using two different types of wavelet filters.

Keywords: Image Transform, Spectral Analysis, Sub-Band DFT, Wavelet DFT.

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Authors: T. Zergoug, S.H. Abaidia, A. Nedjar, M. Y. Mokeddem

Abstract:

Physical properties of uranium dinitride (UN2) were investigated in detail using first principle calculations based on density functional theory (DFT). To study the strong correlation effects due to 5f uranium valence electrons, the on-site coulomb interaction correction U via the Hubbard-like term (DFT+U) was employed. The UN2 structural, mechanical and thermodynamic properties were calculated within DFT and Various U of DFT+U approach. The Perdew–Burke–Ernzerhof (PBE.5.2) version of the generalized gradient approximation (GGA) is used to describe the exchange-correlation with the projector-augmented wave (PAW) pseudo potentials. A comparative study shows that results are improved by using the Hubbard formalism for a certain U value correction like the structural parameter. For some physical properties the variation versus Hubbard-U is strong like Young modulus but for others it is weakly noticeable such as bulk modulus. We noticed also that from U=7.5 eV, elastic results don’t agree with the cubic cell because of the C44 values which turn out to be negative.

Keywords: Ab initio, bulk modulus, DFT, DFT + U.

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Authors: Houssam Hijazi, Laurent Cantrel, Jean-François Paul

Abstract:

Periodic DFT calculations were performed to study the chemistry of CsI particles and the possible release of volatile iodine from CsI surfaces for nuclear safety interest. The results show that water adsorbs at low temperature associatively on the (011) surface of CsI, while water desorbs at higher temperatures. On the other hand, removing iodine species from the surface requires oxidizing the surface one time for each removed iodide atom. The activation energy of removing I₂ from the surface in the presence of two OH is 1,2 eV.

Keywords: Aerosols, CsI, reactivity, DFT, water adsorption.

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Authors: H. El Khattabi, A. Tamtaoui, D. Aboutajdine

Abstract:

In this paper, we present the video quality measure estimation via a neural network. This latter predicts MOS (mean opinion score) by providing height parameters extracted from original and coded videos. The eight parameters that are used are: the average of DFT differences, the standard deviation of DFT differences, the average of DCT differences, the standard deviation of DCT differences, the variance of energy of color, the luminance Y, the chrominance U and the chrominance V. We chose Euclidean Distance to make comparison between the calculated and estimated output.

Keywords: video, neural network MLP, subjective quality, DCT, DFT, Retropropagation

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Authors: Salem El-t. Ashoor, Ibtisam M. Ediab

Abstract:

Zirconium diamine and triamine complexes can possess biological activities. These complexes were synthesised via the reaction of equimolar quantities of 1,10-phenanthroline {NC₃H₃(C₆H₂)NC₃H₃} (L1) or 4-4-amino phenazone {ONC₆H₅(NH)CH(NH₂} (L2) or diphenyl carbizon {HNNCO(NH)₂(C₆H₅)} (L3) with a Zirconium Salt {ZrOCl₂} in a 1:1 ratio to form complexes [{NC₃H₃(C₆H₂)NC₃H₃}ZrOCl₂}] [ZrOCl₂L₁], [{(O₂NC₆H₄(NH)(NH₂)}ZrOCl₂] [ZrOCl₂L₂] and [{HNNCO(NH)₂(C₆H₅)ZrOCl₂}] [ZrOCl₂L₃] respectively. They were characterised using Fourier Transform Infrared (FT-IR) and UV-Visible spectroscopy. Also a variable temperature study of these complexes was completed, using UV-Visible spectroscopy to observe electronic transitions under temperature control. Also a DFT study was done on these complexes via the information from FT-IR and UV-Visible spectroscopy.

These complexes were found to show different inhibition to the growth of bacterial strains of Bacillus spp. & Klebsiella spp. & E. coli & Proteus spp. & Pseudomona spp. at different concentrations (0.001, 0.2 and 1M). For better understanding these complexes were examined by using a Density Functional Theory (DFT) calculation.

Keywords: (1:10-phenanthroline) (L1), 4-4-amino phenazone (L2), diphenyl carbizon (L3), DFT study, antibacterial.

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Authors: Maziar Noei

Abstract:

Adsorption of a boron nitride nanotube (BNNT) was examined toward ethylacetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethylacetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si and Al atoms, the adsorption energy of ethylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about - 24.19kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for ethylacetylene and can be used in separation processes ethylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethylacetylene an electrical signal is generating directly and therefore can potentially be used for ethylacetylene sensors.

Keywords: Sensor, Nanotube, DFT, Ethylacetylene.

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Authors: R. Bremananth

Abstract:

Acoustic Imaging based sound localization using microphone array is a challenging task in digital-signal processing. Discrete Fourier transform (DFT) based near-field acoustical holography (NAH) is an important acoustical technique for sound source localization and provide an efficient solution to the ill-posed problem. However, in practice, due to the usage of small curtailed aperture and its consequence of significant spectral leakage, the DFT could not reconstruct the active-region-of-sound (AROS) effectively, especially near the edges of aperture. In this paper, we emphasize the fundamental problems of DFT-based NAH, provide a solution to spectral leakage effect by the extrapolation based on linear predictive coding and 2D Tukey windowing. This approach has been tested to localize the single and multi-point sound sources. We observe that incorporating extrapolation technique increases the spatial resolution, localization accuracy and reduces spectral leakage when small curtail aperture with a lower number of sensors accounts.

Keywords: Acoustic Imaging, Discrete Fourier Transform (DFT), k-space wavenumber, Near-Field Acoustical Holography (NAH), Source Localization, Spectral Leakage.

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Authors: S. Jungsuttiwong, R. Tarsang, S. Pansay, T. Yakhantip, V. Promarak, T. Sudyoadsuk, T. Kaewin, S. Saengsuwan, S. Namuangrak

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In this paper, four carbazole-based D-D-π-A organic dyes code as CCT2A, CCT3A, CCT1PA and CCT2PA were reported. A series of these organic dyes containing identical donor and acceptor group but different π-system. The effect of replacing of thiophene by phenyl thiophene as π-system on the physical properties has been focused. The structural, energetic properties and absorption spectra were theoretically investigated by means of Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). The results show that nonplanar conformation due to steric hindrance in donor part (cabazolecarbazole unit) of dye molecule can prevent unfavorable dye aggregation. By means of the TD-DFT method, the absorption spectra were calculated by B3LYP and BHandHLYP to study the affect of hybrid functional on the excitation energy (Eg). The results revealed the increasing of thiophene units not only resulted in decreasing of Eg, but also found the shifting of absorption spectra to higher wavelength. TD-DFT/BHandHLYP calculated results are more strongly agreed with the experimental data than B3LYP functions. Furthermore, the adsorptions of CCT2A and CCT3A on the TiO2 anatase (101) surface were carried out by mean of the chemical periodic calculation. The result exhibit the strong adsorption energy. The calculated results provide our new organic dyes can be effectively used as dye for Dye Sensitized Solar Cell (DSC).

Keywords: Dye-Sensitized Solar cell, Carbarzole, TD-DFT, D-D-π-A organic dye

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Authors: Koji Yamanouchi, Masaru Fujieda, Takahiro Murakami, Yoshihisa Ishida

Abstract:

''Cocktail party problem'' is well known as one of the human auditory abilities. We can recognize the specific sound that we want to listen by this ability even if a lot of undesirable sounds or noises are mixed. Blind source separation (BSS) based on independent component analysis (ICA) is one of the methods by which we can separate only a special signal from their mixed signals with simple hypothesis. In this paper, we propose an online approach for blind source separation using the sliding DFT and the time domain independent component analysis. The proposed method can reduce calculation complexity in comparison with conventional methods, and can be applied to parallel processing by using digital signal processors (DSPs) and so on. We evaluate this method and show its availability.

Keywords: Cocktail party problem, blind Source Separation(BSS), independent component analysis, sliding DFT, onlineprocessing.

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Authors: G. P. Abdel Rahim, M. María Guadalupe Moreno Armenta, Jairo Arbey Rodriguez

Abstract:

We investigated the structure and electronic properties of the compound Mg1-xBixO with varying concentrations of 0, ¼, ½, and ¾ x bismuth in the the cesium chloride (CsCl), zinc-blende (ZnS), nickel arsenide (NiAs) NaCl (rock-salt) and WZ (wurtzite) phases. We calculated. The calculations were performed using the first-principles pseudo-potential method within the framework of spin density functional theory (DFT).

Keywords: DFT, Mg1-xBixO, pseudo-potential, rock-salt and wurtzite.

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Authors: Mahdi Masoumi, Mehrdad Ardebilipoor, Seyed Aidin Bassam

Abstract:

This paper proposes a novel frequency offset (FO) estimator for orthogonal frequency division multiplexing. Simplicity is most significant feature of this algorithm and can be repeated to achieve acceptable accuracy. Also fractional and integer part of FO is estimated jointly with use of the same algorithm. To do so, instead of using conventional algorithms that usually use correlation function, we use DFT of received signal. Therefore, complexity will be reduced and we can do synchronization procedure by the same hardware that is used to demodulate OFDM symbol. Finally, computer simulation shows that the accuracy of this method is better than other conventional methods.

Keywords: DFT, Estimator, Frequency Offset, IEEE802.11a, OFDM.

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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.

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Authors: R. C. J. Mphahlele, K. Bolton, H. Kasaini

Abstract:

Empirical force fields and density functional theory (DFT) was used to study the binding energies and structures of methylamine on the surface of activated carbons (ACs). This is a first step in studying the adsorption of alkyl amines on the surface of functionalized ACs. The force fields used were Dreiding (DFF), Universal (UFF) and Compass (CFF) models. The generalized gradient approximation with Perdew Wang 91 (PW91) functional was used for DFT calculations. In addition to obtaining the aminecarboxylic acid adsorption energies, the results were used to establish reliability of the empirical models for these systems. CFF predicted a binding energy of -9.227 (kcal/mol) which agreed with PW91 at - 13.17 (kcal/mol), compared to DFF 0 (kcal/mol) and UFF -0.72 (kcal/mol). However, the CFF binding energies for the amine to ester and ketone disagreed with PW91 results. The structures obtained from all models agreed with PW91 results.

Keywords: Activated Carbons, Binding energy, DFT, Force fields.

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Authors: A.Seif, H.Aghaie, K.Majlesi

Abstract:

A computational study at the level density functional theory (DFT) was carried out to investigate the influences of Si and C-doping on the 14N and 27Al quadrupole coupling constant in the (10, 0) zigzag single ? walled Aluminum-Nitride nanotube (AlNNT). To this aim, a 1.16nm, length of AlNNT consisting of 40 Al atoms and 40 N atoms were selected where the end atoms are capped by hydrogen atom. To follow the purpose, three Si atoms and three C atoms were doped instead of three Al atoms and three N atoms as a central ring in the surface of the Si and C-doped AlNNT. At first both of systems optimized at the level of BLYP method and 6-31G (d) basis set and after that, the NQR parameters were calculated at the level BLYP method and 6-311+G** basis set in two optimized forms. The calculate CQ values for both optimized AlNNT systems, raw and Si and C-doped, reveal different electronic environments in the mentioned systems. It was also demonstrated that the end nuclei have the largest CQ values in both considered AlNNT systems. All the calculations were carried out using Gaussian 98 package of program.

Keywords: DFT, Quadrupole Coupling Constant, Si and CDoping, Single-Walled AlN nanotubes.

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Authors: P.L.D.N.M. de Silva, S.G. Edirisinghe, R. Weerasuriya

Abstract:

High Peak-to-Average Power Ratio (PAPR) is a concern of Orthogonal Frequency Division Multiplexing (OFDM) based Visible Light Communication (VLC) systems. Discrete Fourier Transform spread (DFT-s) OFDM is an alternative single carrier modulation scheme which would address this concern. Employing channel coding techniques is another mechanism to reduce the PAPR. In this study, the improvement which can be harnessed by hybridizing these two techniques for VLC system is being studied. Within the study, efficient techniques such as Hamming coding and Convolutional coding have been studied. Thus, we present the impact of the hybrid of DFT-s OFDM and Channel coding (Hamming coding and Convolutional coding) on PAPR in VLC systems, using MATLAB simulations.

Keywords: Convolutional Coding, Discrete Fourier Transform spread Orthogonal Frequency Division Multiplexing (DFT-s OFDM), Hamming Coding, Peak-to-Average Power Ratio (PAPR), Visible Light Communications (VLC).

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Authors: Asadollah Boshra, Ahmad Seif, Mehran Aghaei

Abstract:

A model of (4, 4) single-walled boron-nitride nanotube as a representative of armchair boron-nitride nanotubes studied. At first the structure optimization performed and then Nuclear Magnetic Resonance parameters (NMR) by Density Functional Theory (DFT) method at 11B and 15N nuclei calculated. Resulted parameters evaluation presents electrostatic environment heterogeneity along the nanotube and especially at the ends but the nuclei in a layer feel the same electrostatic environment. All of calculations carried out using Gaussian 98 Software package.

Keywords: Boron-nitride nanotube, Density Functional Theory, Nuclear Magnetic Resonance (NMR).

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Authors: Khalid M. Aamir, Mohammad A. Maud

Abstract:

Power Spectral Density (PSD) computed by taking the Fourier transform of auto-correlation functions (Wiener-Khintchine Theorem) gives better result, in case of noisy data, as compared to the Periodogram approach. However, the computational complexity of Wiener-Khintchine approach is more than that of the Periodogram approach. For the computation of short time Fourier transform (STFT), this problem becomes even more prominent where computation of PSD is required after every shift in the window under analysis. In this paper, recursive version of the Wiener-Khintchine theorem has been derived by using the sliding DFT approach meant for computation of STFT. The computational complexity of the proposed recursive Wiener-Khintchine algorithm, for a window size of N, is O(N).

Keywords: Power Spectral Density (PSD), Wiener-KhintchineTheorem, Periodogram, Short Time Fourier Transform (STFT), TheSliding DFT.

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Authors: Jyotsna Singh, Parul Garg, Alok Nath De

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In this paper, we present a non-blind technique of adding the watermark to the Fourier spectral components of audio signal in a way such that the modified amplitude does not exceed the maximum amplitude spread (MAS). This MAS is due to individual Discrete fourier transform (DFT) coefficients in that particular frame, which is derived from the Energy Spreading function given by Schroeder. Using this technique one can store double the information within a given frame length i.e. overriding the watermark on the host of equal length with least perceptual distortion. The watermark is uniformly floating on the DFT components of original signal. This helps in detecting any intentional manipulations done on the watermarked audio. Also, the scheme is found robust to various signal processing attacks like presence of multiple watermarks, Additive white gaussian noise (AWGN) and mp3 compression.

Keywords: Discrete Fourier Transform, Spreading Function, Watermark, Pseudo Noise Sequence, Spectral Masking Effect

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Authors: Arvind Kumar, Rajoo Pandey

Abstract:

For broadband wireless mobile communication systems the orthogonal frequency division multiplexing (OFDM) is a suitable modulation scheme. The frequency offset between transmitter and receiver local oscillator is main drawback of OFDM systems, which causes intercarrier interference (ICI) in the subcarriers of the OFDM system. This ICI degrades the bit error rate (BER) performance of the system. In this paper an improved self-ICI cancellation scheme is proposed to improve the system performance. The proposed scheme is based on discrete Fourier transform-inverse discrete Fourier transform (DFT-IDFT). The simulation results show that there is satisfactory improvement in the bit error rate (BER) performance of the present scheme.

Keywords: OFDM, Intercarrier Interference, InterferenceCoefficients, DFT based Self-ICI Cancellation.

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Authors: Salem El-tohami Ashoor

Abstract:

Here, we have shown the reaction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri 2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, for optimization we used density functional theory (DFT), under methods, explicitly including electrons correlations, for the final calculations as MB3LYP (Becke) (Lee–Yang–Parr) level of theory we used to obtain more exact results. This complex was calculated as electronic energy for molecular system, because the calculation accounting all electrons correlations interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp = C5H5) was found to be thermally stable. 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.

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Authors: Ibrahim Abdul Razak, Suhana Arshad, Nur Rafikah Razali, Azhar Abdul Rahman, Mohd Sukeri Mohd Yusof

Abstract:

Theoretical investigations are performed by DFT method of B3LYP/6-31G+(2d,p) and B3LYP/6-311G+(2d,p) basis sets for three carbonyl thiourea compounds, namely N-[(2,6-Diethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound I), N-[(3-Ethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound II) and 2,2-Diphenyl-N-{[2-(trifluoromethyl)phenyl]carbamothioyl}acetamide (Compound III). Theoretical calculations for bond parameters, harmonic vibration frequencies and isotropic chemical shifts are in good agreement with the experimental results. The calculated molecular vibrations show good correlation values, which are 0.998 and 0.999 with the experimental data. The energy gap for compounds I, II and III calculated at B3LYP/6-31G+(2d,p) basis set are 4.455866117, 4.297495791 and 4.313550514 eV respectively, while for B3LYP/6-311G+(2d,p) basis set the energy gap obtained are 4.453689205 (Compound I), 4.311373603 (Compound II) and 4.315727426 (Compound III) eV.

Keywords: Crystallization, DFT studies, Spectroscopic Analysis, Thiourea.

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Authors: S. R. M. Prasanna, Y. V. Subba Rao, A. Mitra

Abstract:

We describe an effective method for image encryption which employs magnitude and phase manipulation using carrier images. Although it involves traditional methods like magnitude and phase encryptions, the novelty of this work lies in deploying the concept of carrier images for encryption purpose. To this end, a carrier image is randomly chosen from a set of stored images. One dimensional (1-D) discrete Fourier transform (DFT) is then carried out on the original image to be encrypted along with the carrier image. Row wise spectral addition and scaling is performed between the magnitude spectra of the original and carrier images by randomly selecting the rows. Similarly, row wise phase addition and scaling is performed between the original and carrier images phase spectra by randomly selecting the rows. The encrypted image obtained by these two operations is further subjected to one more level of magnitude and phase manipulation using another randomly chosen carrier image by 1-D DFT along the columns. The resulting encrypted image is found to be fully distorted, resulting in increasing the robustness of the proposed work. Further, applying the reverse process at the receiver, the decrypted image is found to be distortionless.

Keywords: Encryption, Carrier images, Magnitude manipulation, Phase manipulation.

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Authors: Alpesh Adeshara, Rajendrasinh Jadeja, Praghnesh Bhatt

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Implementation of advanced technologies requires sophisticated instruments that deal with the operation, control, restoration and protection of rapidly growing power system network under normal and abnormal conditions. Presently, the applications of Phasor Measurement Unit (PMU) are widely found in real time operation, monitoring, controlling and analysis of power system network as it eliminates the various limitations of supervisory control and data acquisition system (SCADA) conventionally used in power system. The use of PMU data is very rapidly increasing its importance for online and offline analysis. Wide area measurement system (WAMS) is developed as new technology by use of multiple PMUs in power system. The present paper proposes a model of Matlab based PMU using Discrete Fourier Transform (DFT) algorithm and evaluation of its operation under different contingencies. In this paper, PMU based two bus system having WAMS network is presented as a case study.

Keywords: DFT-Discrete Fourier Transform, GPS-Global Positioning System, PMU-Phasor Measurement System, WAMS-Wide Area Monitoring System.

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

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

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

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Authors: A. M. Gsiea, J. P. Goss, P. R. Briddon, K. M. Etmimi

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In realizing devices using ZnO, a key challenge is the production of p-type material. Substitution of oxygen by a group-V impurity is thought to result in deep acceptor levels, but a candidate made up from a complex of a group-V impurity (P, As, Sb) on a Zn site coupled with two vacant Zn sites is widely viewed as a candidate. We show using density-functional simulations that in contrast to such a view, complexes involving oxygen interstitials are energetically more favorable, resulting in group-V impurities coordinated with four, five or six oxygen atoms.

Keywords: DFT, Oxygen, p-Type, ZnO.

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Authors: Abiodun M. Aibinu, Momoh J. E. Salami, Amir A. Shafie, Athaur Rahman Najeeb

Abstract:

The use of Inverse Discrete Fourier Transform (IDFT) implemented in the form of Inverse Fourier Transform (IFFT) is one of the standard method of reconstructing Magnetic Resonance Imaging (MRI) from uniformly sampled K-space data. In this tutorial, three of the major problems associated with the use of IFFT in MRI reconstruction are highlighted. The tutorial also gives brief introduction to MRI physics; MRI system from instrumentation point of view; K-space signal and the process of IDFT and IFFT for One and two dimensional (1D and 2D) data.

Keywords: Discrete Fourier Transform (DFT), K-space Data, Magnetic Resonance (MR), Spin, Windows.

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Authors: Morteza Farahani, Ahmad Seif, Asadallah Boshra, Hossein Aghaie

Abstract:

Density functional theory (DFT) calculations were performed to calculate aluminum-27, boron-11, and nitrogen-14 quadrupole coupling constant (CQ) in the representative considered model of (6, 0) boron nitride-aluminum nitride nanotube junction (BN-AlNNT) for the first time. To this aim, 1.3 nm length of BNAlN consisting of 18 Al, 18 B, and 36 N atoms was selected where the end atoms capped by hydrogen atoms. The calculated CQ values for optimized BN-AlNNT system reveal different electrostatic environment in the mentioned system. The calculations were performed using the Gaussian 98 package of program.

Keywords: Nanotube Junction, Density functional, Nuclear Quadrupole Resonance.

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Authors: G. Ait Abdelmalek, R. Ziani

Abstract:

In this document, we have proposed a robust conceptual strategy, in order to improve the robustness against the manufacturing defects and thus the reliability of logic CMOS circuits. However, in order to enable the use of future CMOS technology nodes this strategy combines various types of design: DFR (Design for Reliability), techniques of tolerance: hardware redundancy TMR (Triple Modular Redundancy) for hard error tolerance, the DFT (Design for Testability. The Results on largest ISCAS and ITC benchmark circuits show that our approach improves considerably the reliability, by reducing the key factors, the area costs and fault tolerance probability.

Keywords: Design for reliability, design for testability, fault tolerance, manufacturing yield.

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Authors: Leyla Safaie Kouchaksaraie

Abstract:

In this project electrical and optical properties of BaZrO3 have been accomplished through the full-potential linear augmented plane wave (FP-LAPW) by applying Wein2k software. In this study band structure, density of state, gap energy, refractive index and optical conduction have been studied. The results of calculations show that BaZrO3 is an insulator with an indirect gap in which 3.2 ev and studied refractive index equal 2.07. These results are in accordance with the ones obtained in experimental researches.

Keywords: Density Functional Theory (DFT), Full PotentialLinearized Augmented Plane Wave (Fp-LAPW), GeneralizedGradient Approximation (GGA), Linearized Augmented Plane Wave(LAPW), Local Density Approximation (LDA)

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Authors: Zeinab Jokar, Mohammad Reza Moslemi

Abstract:

In this work, we study the behavior of introducing atomic size vacancy in a graphene nanoribbon superlattice. Our investigations are based on the density functional theory (DFT) with the Local Density Approximation in Atomistix Toolkit (ATK). We show that, in addition to its shape, the position of vacancy has a major impact on the electrical properties of a graphene nanoribbon superlattice. We show that the band gap of an armchair graphene nanoribbon may be tuned by introducing an appropriate periodic pattern of vacancies. The band gap changes in a zig-zag manner similar to the variation of band gap of a graphene nanoribbon by changing its width.

Keywords: Antidot, Atomistix ToolKit, Superlattice, Vacancy.

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