Search results for: Gabor atoms

Authors: T. Bryan , V. Kepuska, I. Kostnaic

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A method of data compression and denoising is introduced that is based on atomic decomposition of audio data using “basis vectors” that are learned from the audio data itself. The basis vectors are shown to have higher data compression and better signal-to-noise enhancement than the Gabor and gammatone “seed atoms” that were used to generate them. The basis vectors are the input weights of a Sparse AutoEncoder (SAE) that is trained using “envelope samples” of windowed segments of the audio data. The envelope samples are extracted from the audio data by performing atomic decomposition with Gabor or gammatone seed atoms. This process identifies segments of audio data that are locally coherent with the seed atoms. Envelope samples are extracted by identifying locally coherent audio data segments with Gabor or gammatone seed atoms, found by matching pursuit. The envelope samples are formed by taking the kronecker products of the atomic envelopes with the locally coherent data segments. Oracle signal-to-noise ratio (SNR) verses data compression curves are generated for the seed atoms as well as the basis vectors learned from Gabor and gammatone seed atoms. SNR data compression curves are generated for speech signals as well as early American music recordings. The basis vectors are shown to have higher denoising capability for data compression rates ranging from 90% to 99.84% for speech as well as music. Envelope samples are displayed as images by folding the time series into column vectors. This display method is used to compare of the output of the SAE with the envelope samples that produced them. The basis vectors are also displayed as images. Sparsity is shown to play an important role in producing the highest denoising basis vectors.

Keywords: sparse dictionary learning, autoencoder, sparse autoencoder, basis vectors, atomic decomposition, envelope sampling, envelope samples, Gabor, gammatone, matching pursuit

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Authors: Thomas Bryan, Veton Kepuska, Ivica Kostanic

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A simple adaptive voice activity detector (VAD) is implemented using Gabor and gammatone atomic decomposition of speech for high Gaussian noise environments. Matching pursuit is used for atomic decomposition, and is shown to achieve optimal speech detection capability at high data compression rates for low signal to noise ratios. The most active dictionary elements found by matching pursuit are used for the signal reconstruction so that the algorithm adapts to the individual speakers dominant time-frequency characteristics. Speech has a high peak to average ratio enabling matching pursuit greedy heuristic of highest inner products to isolate high energy speech components in high noise environments. Gabor and gammatone atoms are both investigated with identical logarithmically spaced center frequencies, and similar bandwidths. The algorithm performs equally well for both Gabor and gammatone atoms with no significant statistical differences. The algorithm achieves 70% accuracy at a 0 dB SNR, 90% accuracy at a 5 dB SNR and 98% accuracy at a 20dB SNR using 30dB SNR as a reference for voice activity.

Keywords: atomic decomposition, gabor, gammatone, matching pursuit, voice activity detection

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Authors: Ali Cheraghian, Farshid Hajati, Soheila Gheisari, Yongsheng Gao

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In this paper, we present a novel 2.5D face recognition method based on Gabor Discrete Cosine Transform (GDCT). In the proposed method, the Gabor filter is applied to extract feature vectors from the texture and the depth information. Then, Discrete Cosine Transform (DCT) is used for dimensionality and redundancy reduction to improve computational efficiency. The system is combined texture and depth information in the decision level, which presents higher performance compared to methods, which use texture and depth information, separately. The proposed algorithm is examined on publically available Bosphorus database including models with pose variation. The experimental results show that the proposed method has a higher performance compared to the benchmark.

Keywords: Gabor filter, discrete cosine transform, 2.5d face recognition, pose

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Authors: Pavlo Selyshchev, Samuel Akintunde

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A theoretical approach to consider formation of chemical compound layer at the interface between initial substances A and B due to the interfacial interaction and diffusion is developed. It is considered situation when speed of interfacial interaction is large enough and diffusion of A-atoms through AB-layer is much more then diffusion of B-atoms. Atoms from A-layer diffuse toward B-atoms and form AB-atoms on the surface of B-layer. B-atoms are assumed to be immobile. The growth kinetics of the AB-layer is described by two differential equations with non-linear coupling, producing a good fit to the experimental data. It is shown that growth of the thickness of the AB-layer determines by dependence of chemical reaction rate on reactants concentration. In special case the thickness of the AB-layer can grow linearly or parabolically depending on that which of processes (interaction or the diffusion) controls the growth. The thickness of AB-layer as function of time is obtained. The moment of time (transition point) at which the linear growth are changed by parabolic is found.

Keywords: phase formation, binary systems, interfacial reaction, diffusion, compound layers, growth kinetics

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Authors: T. Hari Prasath, P. Ithaya Rani

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In the world of visual technology, recognizing emotions from the face images is a challenging task. Several related methods have not utilized the dynamic facial features effectively for high performance. This paper proposes a method for emotions recognition using dynamic facial features with high performance. Initially, local features are captured by Gabor filter with different scale and orientations in each frame for finding the position and scale of face part from different backgrounds. The Gabor features are sent to the ensemble classifier for detecting Gabor facial features. The region of dynamic features is captured from the Gabor facial features in the consecutive frames which represent the dynamic variations of facial appearances. In each region of dynamic features is normalized using Z-score normalization method which is further encoded into binary pattern features with the help of threshold values. The binary features are passed to Multi-class AdaBoost classifier algorithm with the well-trained database contain happiness, sadness, surprise, fear, anger, disgust, and neutral expressions to classify the discriminative dynamic features for emotions recognition. The developed method is deployed on the Ryerson Multimedia Research Lab and Cohn-Kanade databases and they show significant performance improvement owing to their dynamic features when compared with the existing methods.

Keywords: detecting face, Gabor filter, multi-class AdaBoost classifier, Z-score normalization

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Authors: A: Annis Fathima, V. Vaidehi, S. Ajitha

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Face recognition system finds many applications in surveillance and human computer interaction systems. As the applications using face recognition systems are of much importance and demand more accuracy, more robustness in the face recognition system is expected with less computation time. In this paper, a hybrid approach for face recognition combining Gabor Wavelet and Linear Discriminant Analysis (HGWLDA) is proposed. The normalized input grayscale image is approximated and reduced in dimension to lower the processing overhead for Gabor filters. This image is convolved with bank of Gabor filters with varying scales and orientations. LDA, a subspace analysis techniques are used to reduce the intra-class space and maximize the inter-class space. The techniques used are 2-dimensional Linear Discriminant Analysis (2D-LDA), 2-dimensional bidirectional LDA ((2D)2LDA), Weighted 2-dimensional bidirectional Linear Discriminant Analysis (Wt (2D)2 LDA). LDA reduces the feature dimension by extracting the features with greater variance. k-Nearest Neighbour (k-NN) classifier is used to classify and recognize the test image by comparing its feature with each of the training set features. The HGWLDA approach is robust against illumination conditions as the Gabor features are illumination invariant. This approach also aims at a better recognition rate using less number of features for varying expressions. The performance of the proposed HGWLDA approaches is evaluated using AT&T database, MIT-India face database and faces94 database. It is found that the proposed HGWLDA approach provides better results than the existing Gabor approach.

Keywords: face recognition, Gabor wavelet, LDA, k-NN classifier

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Authors: Qurrat-ul-Ain Gulfam, Zbigniew Ficek

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The novel idea to use single atoms as highly reflecting mirrors has recently gained much attention. Usually, to observe the reflective nature of an atom, it is required to couple the atom to an external medium such that a directional spontaneous emission could be realized. We propose an alternative way to achieve the directional emission by considering a system of correlated atoms in free space. It is well known that mutually interacting atoms have a strong tendency to emit the radiation along particular discrete directions. That relieves one from the stingy condition of associating the atomic system to another media and facilitates the experimental implementation to a large degree. Moreover, realistic 3-dimensional collective emission can be taken into account in the dynamics. Two interesting spatial setups have been considered; one where a probe atom is confined in a linear cavity formed by two atomic mirrors and, the other where a probe atom faces a chain of correlated atoms. We observe an evidence of the mirror-like effect in a simple system of a chain of three atoms. The angular distribution of the radiation intensity observed in the far field is greatly affected by the atomic interactions. Hence, suitable directions for enhanced reflectivity can be determined.

Keywords: atom-mirror effect, correlated system, dipole-dipole interactions, intensity

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Authors: Saman Hajmohamadi, Sohrab Hajmohamadi

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The objectives of this experiment were to investigate the application of new ligands including different atoms and evaluation of their nucleophile effects against various metals. Chemistry researchers are really interested in this field. From among various ligands, there are some ligands with different coordinating ligands as well. There are great number of intermediate complexes and major elements of organic compositions with various atoms. There is a regular adding of new compositions. Complexes are the most important chemical combinations with various catalysts and biological, medicinal and other applications. Those complexes with ligands including different atom givers are really important and their synthesis could solve most of chemical problems. Supplying of new ligands is an important and key part of coordination chemistry which may cause some varieties and different properties in complexes with equal central nucleus. As a result, this research has evaluated new ligands including different coordination atoms, such as oxygen, nitrogen etc. along with their behavior against various metals like copper, nickel, iron etc.

Keywords: ligands, nucleophile, iron, cobalt, copper

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Authors: Bamidele Samson Alobalorun, Ifedotun Roseline Idowu

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Biometrics technologies apply the human body parts for their unique and reliable identification based on physiological traits. The iris recognition system is a biometric–based method for identification. The human iris has some discriminating characteristics which provide efficiency to the method. In order to achieve this efficiency, there is a need for feature extraction of the distinct features from the human iris in order to generate accurate authentication of persons. In this study, an approach for an iris recognition system using 2D Gabor for feature extraction is applied to iris templates. The 2D Gabor filter formulated the patterns that were used for training and equally sent to the hamming distance matching technique for recognition. A comparison of results is presented using two iris image subjects of different matching indices of 1,2,3,4,5 filter based on the CASIA iris image database. By comparing the two subject results, the actual computational time of the developed models, which is measured in terms of training and average testing time in processing the hamming distance classifier, is found with best recognition accuracy of 96.11% after capturing the iris localization or segmentation using the Daughman’s Integro-differential, the normalization is confined to the Daugman’s rubber sheet model.

Keywords: Daugman rubber sheet, feature extraction, Hamming distance, iris recognition system, 2D Gabor wavelet transform

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Authors: Nimisha Elsa Koshy, Varun P. Gopi, V. I. Thajudin Ahamed

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The entire visualization of GastroIntestinal (GI) tract is not possible with conventional endoscopic exams. Wireless Capsule Endoscopy (WCE) is a low risk, painless, noninvasive procedure for diagnosing diseases such as bleeding, polyps, ulcers, and Crohns disease within the human digestive tract, especially the small intestine that was unreachable using the traditional endoscopic methods. However, analysis of massive images of WCE detection is tedious and time consuming to physicians. Hence, researchers have developed software methods to detect these diseases automatically. Thus, the effectiveness of WCE can be improved. In this paper, a novel textural feature extraction method is proposed based on Contourlet transform and Log Gabor filter to distinguish ulcer regions from normal regions. The results show that the proposed method performs well with a high accuracy rate of 94.16% using Support Vector Machine (SVM) classifier in HSV colour space.

Keywords: contourlet transform, log gabor filter, ulcer, wireless capsule endoscopy

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Authors: Xin Zhao. Xuerong Zheng. Andrey L. Rogach

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Using single metal atoms has been considered an efficient way to develop new HER and OER catalysts. MXenes, a class of two-dimensional materials, have attracted tremendous interest as promising substrates for single-atom metal catalysts. However, there is still a lack of systematic investigations on the interaction mechanisms between various MXenes substrates and single atoms. Besides, due to the poor interaction between metal atoms and substrates resulting in low loading and stability, dual-atom MXenes-based catalysts have not been successfully synthesized. We summarized the electrocatalytic enhancement mechanism of three MXenes-based single-atom catalysts through experimental and theoretical results demonstrating the stronger hybridization between Co 3d and surface-terminated O 2p orbitals, optimizing the electronic structure of Co single atoms in the composite. This, in turn, lowers the OER and HER energy barriers and accelerates the catalytic kinetics in the case of the Co@V2CTx composite. The poor interaction between single atoms and substrates can be improved by a surface modification to synthesize dual-atom catalysts. The synergistic electronic structure enhances the stability and electrocatalytic activity of the catalyst. Our study provides guidelines for designing single-atom and dual-atom MXene-based electrocatalysts and sheds light on the origins of the catalytic activity of single-atoms on MXene substrates.

Keywords: dual-atom catalyst, single-atom catalyst, MXene substrates, water splitting

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Authors: Mohammad Shafiul Alam, Mineo Saito

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Graphene-based materials have attracted much attention because they are candidates for post silicon materials. Since controlling of impurities is necessary to achieve nano device, we study hydrogen impurity in multi-layer graphene. We perform local spin Density approximation (LSDA) in which the plane wave basis set and pseudopotential are used. Previously hydrogen monomer and dimer in graphene is well theoretically studied. However, hydrogen on multilayer graphene is still not clear. By using first-principles electronic structure calculations based on the LSDA within the density functional theory method, we studied hydrogen monomers and dimers in two-layer graphene. We found that the monomers are spin-polarized and have magnetic moment 1 µB. We also found that most stable dimer is much more stable than monomer. In the most stable structures of the dimers in two-layer graphene, the two hydrogen atoms are bonded to the host carbon atoms which are nearest-neighbors. In this case two hydrogen atoms are located on the opposite sides. Whereas, when the two hydrogen atoms are bonded to the same sublattice of the host materials, magnetic moments of 2 µB appear in two-layer graphene. We found that when the two hydrogen atoms are bonded to third-nearest-neighbor carbon atoms, the electronic structure is nonmagnetic. We also studied hydrogen monomers and dimers in three-layer graphene. The result is same as that of two-layer graphene. These results are very important in the field of carbon nanomaterials as it is experimentally difficult to show the magnetic state of those materials.

Keywords: first-principles calculations, LSDA, multi-layer gra-phene, nanomaterials

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Authors: Hadeer R. M. Tawfik, Rania A. K. Birry, Amani A. Saad

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Eyes are considered to be the most sensitive and important organ for human being. Thus, any eye disorder will affect the patient in all aspects of life. Cataract is one of those eye disorders that lead to blindness if not treated correctly and quickly. This paper demonstrates a model for automatic detection, classification, and grading of cataracts based on image processing techniques and artificial intelligence. The proposed system is developed to ease the cataract diagnosis process for both ophthalmologists and patients. The wavelet transform combined with 2D Log Gabor Wavelet transform was used as feature extraction techniques for a dataset of 120 eye images followed by a classification process that classified the image set into three classes; normal, early, and advanced stage. A comparison between the two used classifiers, the support vector machine SVM and the artificial neural network ANN were done for the same dataset of 120 eye images. It was concluded that SVM gave better results than ANN. SVM success rate result was 96.8% accuracy where ANN success rate result was 92.3% accuracy.

Keywords: cataract, classification, detection, feature extraction, grading, log-gabor, neural networks, support vector machines, wavelet

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Authors: M. Al Azri, M. Elzain, K. Bouziane, S. M. Chérif

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The electronic and magnetic properties of 6H-SiC with Mn impurities have been calculated using ab-initio calculations. Various configurations of Mn sites and Si and C vacancies were considered. The magnetic coupling between the two Mn atoms at substitutional and interstitials sites with and without vacancies is studied as a function of Mn atoms interatomic distance. It was found that the magnetic interaction energy decreases with increasing distance between the magnetic atoms. The energy levels appearing in the band gap due to vacancies and due to Mn impurities are determined. The calculated DOS’s are used to analyze the nature of the exchange interaction between the impurities. The band coupling model based on the p-d and d-d level repulsions between Mn and SiC has been used to describe the magnetism observed in each configuration. Furthermore, the impacts of applying U to Mn-d orbital on the magnetic moment have also been investigated. The results are used to understand the experimental data obtained on Mn- 6H-SiC (as-implanted and as –annealed) for various Mn concentration (CMn = 0.7%, 1.6%, 7%).

Keywords: ab-initio calculations, diluted magnetic semiconductors, magnetic properties, silicon carbide

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Authors: Motonori Tamura

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The hydrogen barrier properties of the coatings of diamond-like carbon (DLC) were evaluated. Using plasma chemical vapor deposition and sputtering, DLC coatings were deposited on Type 316L stainless steels. The hydrogen permeation rate was reduced to 1/1000 or lower by the DLC coatings. The DLC coatings with high hydrogen content had high hydrogen barrier function. For hydrogen diffusion in coatings, the movement of atoms through hydrogen trap sites such as pores in coatings, and crystal defects such as dislocations, is important. The DLC coatings are amorphous, and there are both sp3 and sp2 bonds, and excess hydrogen could be found in the interstitial space and the hydrogen trap sites. In the DLC coatings with high hydrogen content, these hydrogen trap sites are likely already filled with hydrogen atoms, and the movement of new hydrogen atoms could be limited.

Keywords: hydrogen permeation, stainless steels, diamond-like carbon, hydrogen trap sites

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Authors: Zue Chin Chang, Shih-Chang Liang

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RF magnetron sputtering is used on the ceramic targets, each of which contains zinc oxide (ZnO), zinc oxide doped with aluminum (AZO) and zinc oxide doped with gallium (GZO). The electric conduction mechanism of the AZO and GZO films came mainly from the Al and Ga, the oxygen vacancies, Zn interstitial atoms, and Al and/or Ga interstitial atoms. AZO and GZO films achieved higher conduction than did ZnO film, it being ion vacant and nonstoichiometric. The XRD analysis showed a preferred orientation along the (002) plane for ZnO, AZO, and GZO films.

Keywords: ZnO, AZO, GZO, doped, sputtering

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Authors: Mahasen M. Abdel Mageed, H. S. Zaghloul

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Annihilations, phase shifts, scattering lengths, and elastic cross sections of low energy positrons scattering from magnesium atoms were studied using the least-squares variational method (LSVM). The possibility of positron binding to the magnesium atoms is investigated. A trial wavefunction is suggested to represent e+-Mg elastic scattering and scattering parameters were derived to estimate the binding energy and annihilation rates. The trial function is taken to depend on several adjustable parameters and is improved iteratively by increasing the number of terms. The present results have the same behavior as reported semi-empirical, theoretical, and experimental results. Especially, the estimated positive scattering length supports the possibility of positron-magnesium bound state system that was confirmed in previous experimental and theoretical work.

Keywords: bound wavefunction, positron annihilation, scattering phase shift, scattering length

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Authors: Nadia Ezzat Al-Kirbasee, Ahlam Hussein Hassan, Shatha Raheem Helal Alhimidi, Doaa Ezzat Al-Kirbasee, Muhsen Abood Muhsen Al-Ibadi

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Through DFT/QTAIM calculations, we have provided new insights into the nature of the M-M, M-H, M-O, and M-C bonds of the (Cp*Ru)n(Cp*Os)3−n(μ3-O)2(μ-H)(Cp* = η5-C5Me5, n= 3,2,1,0). The topological analysis of the electron density reveals important details of the chemical bonding interactions in the clusters. Calculations confirm the absence of bond critical points (BCP) and the corresponding bond paths (BP) between Ru-Ru, Ru-Os, and Os-Os. The position of bridging hydrides and Oxo atoms coordinated to Ru-Ru, Ru-Os, and Os-Os determines the distribution of the electron densities and which strongly affects the formation of the bonds between these transition metal atoms. On the other hand, the results confirm that the four clusters contain a 6c–12e and 4c–2e bonding interaction delocalized over M3(μ-H)(μ-O)2 and M3(μ-H), respectively, as revealed by the non-negligible delocalization indexes calculations. The small values for electron density ρ(b) above zero, together with the small values, again above zero, for laplacian ∇2ρ(b) and the small negative values for total energy density H(b) are shown by the Ru-H, Os-H, Ru-O, and Os-O bonds in the four clusters are typical of open shell interactions. Also, the topological data for the bonds between Ru and Os atoms with the C atoms of the pentamethylcyclopentadienyl (Cp*) ring ligands are basically similar and show properties very consistent with open shell interactions in the QTAIM classification.

Keywords: metal-metal and metal-ligand interactions, organometallic complexes, topological analysis, DFT and QTAIM analyses

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Authors: A. Biran, P. Sobhe Bidari, A. Almazroe, V. Lakshminarayanan, K. Raahemifar

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Diabetic Retinopathy (DR) is a severe retinal disease which is caused by diabetes mellitus. It leads to blindness when it progress to proliferative level. Early indications of DR are the appearance of microaneurysms, hemorrhages and hard exudates. In this paper, an automatic algorithm for detection of DR has been proposed. The algorithm is based on combination of several image processing techniques including Circular Hough Transform (CHT), Contrast Limited Adaptive Histogram Equalization (CLAHE), Gabor filter and thresholding. Also, Support Vector Machine (SVM) Classifier is used to classify retinal images to normal or abnormal cases including non-proliferative or proliferative DR. The proposed method has been tested on images selected from Structured Analysis of the Retinal (STARE) database using MATLAB code. The method is perfectly able to detect DR. The sensitivity specificity and accuracy of this approach are 90%, 87.5%, and 91.4% respectively.

Keywords: diabetic retinopathy, fundus images, STARE, Gabor filter, support vector machine

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Authors: Péter Tanos, József Kovács, Angéla Anda, Gábor Várbíró, Sándor Molnár, István Gábor Hatvani

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The River Tisza is the second largest river in Central Europe. In this study, Morlet wavelet spectrum (periodicity) analysis was used with chemical, biological and physical water quality data for the Hungarian section of the River Tisza. In the research 15, water quality parameters measured at 14 sampling sites in the River Tisza and 4 sampling sites in the main artificial changes were assessed for the time period 1993 - 2005. Results show that annual periodicity was not always to be found in the water quality parameters, at least at certain sampling sites. Periodicity was found to vary over space and time, but in general, an increase was observed in the company of higher trophic states of the river heading downstream.

Keywords: annual periodicity water quality, spatiotemporal variability of periodic behavior, Morlet wavelet spectrum analysis, River Tisza

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Authors: Vedanki Khandenwal, Pawan Srivastava, Kartick Tarafder, Subhasis Ghosh

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We present here the experimental realization of controlled doping of graphene monolayers through charge transfer by trapping selected organic molecules between the graphene layer and underlying substrates. This charge transfer between graphene and trapped molecule leads to controlled n-type or p-type doping in monolayer graphene (MLG), depending on whether the trapped molecule acts as an electron donor or an electron acceptor. Doping controllability has been validated by a shift in corresponding Raman peak positions and a shift in Dirac points. In the transfer characteristics of field effect transistors, a significant shift of Dirac point towards positive or negative gate voltage region provides the signature of p-type or n-type doping of graphene, respectively, as a result of the charge transfer between graphene and the organic molecules trapped within it. In order to facilitate the charge transfer interaction, it is crucial for the trapped molecules to be situated in close proximity to the graphene surface, as demonstrated by findings in Raman and infrared spectroscopies. However, the mechanism responsible for this charge transfer interaction has remained unclear at the microscopic level. Generally, it is accepted that the dipole moment of adsorbed molecules plays a crucial role in determining the charge-transfer interaction between molecules and graphene. However, our findings clearly illustrate that the doping effect primarily depends on the reactivity of the constituent atoms in the adsorbed molecules rather than just their dipole moment. This has been illustrated by trapping various molecules at the graphene−substrate interface. Dopant molecules such as acetone (containing highly reactive oxygen atoms) promote adsorption across the entire graphene surface. In contrast, molecules with less reactive atoms, such as acetonitrile, tend to adsorb at the edges due to the presence of reactive dangling bonds. In the case of low-dipole moment molecules like toluene, there is a lack of substantial adsorption anywhere on the graphene surface. Observation of (i) the emergence of the Raman D peak exclusively at the edges for trapped molecules without reactive atoms and throughout the entire basal plane for those with reactive atoms, and (ii) variations in the density of attached molecules (with and without reactive atoms) to graphene with their respective dipole moments provides compelling evidence to support our claim. Additionally, these observations were supported by first principle density functional calculations.

Keywords: graphene, doping, charge transfer, liquid phase exfoliation

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Authors: Bo Liu, Qingshan Kong, Weiqing Huang

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With the rapid development of modern communication, diagnosing the fiber-optic quality and faults in real-time is widely focused. In this paper, a Labview-based system is proposed for fiber-optic faults detection. The wavelet threshold denoising method combined with Empirical Mode Decomposition (EMD) is applied to denoise the optical time domain reflectometer (OTDR) signal. Then the method based on Gabor representation is used to detect events. Experimental measurements show that signal to noise ratio (SNR) of the OTDR signal is improved by 1.34dB on average, compared with using the wavelet threshold denosing method. The proposed system has a high score in event detection capability and accuracy. The maximum detectable fiber length of the proposed Labview-based system can be 65km.

Keywords: empirical mode decomposition, events detection, Gabor transform, optical time domain reflectometer, wavelet threshold denoising

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Authors: T. Mdzinarashvili, M. Khvedelidze, E. Shekiladze, S. Chinchaladze, M. Mdzinarashvili

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The study of the possible interaction between calcium ions and lipids is of great importance for the studies of complexes of calcium drug-carrying nanoparticles. We prepared calcium-containing complex liposomes from Dipalmitoylphosphatidylcholine (DPPC) lipids and studied their thermodynamic properties. In calorimetric studies, we determined that the phase transition temperature of these complexes is close to 420 C. It was shown that both hydrophobic and hydrophilic connections take part in the formation of calcium nanoparticles. We were interested in hydrophilic bonds represented by hydrogen bonds. We have shown that these hydrogen bonds are formed between the phospholipid heads, and the main contributor is the oxygen atoms in the phosphoric acid residues. In addition, based on the amount of heat absorbed during the breaking of hydrogen bonds formed between calcium-containing nanoparticle complexes, it can be concluded that the hydrogen atoms in the head of DPPC lipids form hydrogen bonds between P=O and P-O groups of phosphate. The energy of heat absorption measured by the calorimeter is of the order obtained by breaking the hydrogen bonds we have specified. Thus, we conclude that our approach to the model of liposome formation from lipids is correct. As for calcium atoms - due to the fact that it is present in the form of positive ions in the liposome, they will connect only with negatively charged phosphorus ions.

Keywords: DPPC, liposomes, calcium, complex nanoparticles

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Authors: Tengfei He, Mengjie Zhang, Baosheng Jin

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In this study, the low-cost halloysite (Hal) was utilized for the first time to enhance the solid-phase enrichment and stability of heavy metals (HMs) during solid waste pyrolysis through experimental and theoretical methods, and compared with kaolinite (Kao). Experimental results demonstrated that Hal was superior to Kao in improving the solid-phase enrichment of HMs. Adding Hal reduced the proportion of HMs in the unstable fraction (F1+F2), consequently lowering the environmental risk of biochar and the extractable state of HMs. Through Grand canonical Monte Carlo and Density Functional Theory (DFT) simulations, the adsorption amounts and adsorption mechanisms of Cd/Pb compound on Hal/Kao surfaces were analyzed. The adsorption amounts of HMs by Hal were significantly higher than Kao and decreased with increasing temperature, and the difference in adsorption performance caused by structural bending was negligible. The DFT results indicated that Cd/Pb monomers were stabilized by establishing covalent bonds with OH or reactive O atoms on the Al-(0 0 1) surface, whereas the covalent bonds with ionic bonding properties formed between Cl atoms and unsaturated Al atoms played a crucial role in stabilizing HM chlorides. This study highlights the potential of Hal in stabilizing HMs during pyrolysis without requiring any modifications.

Keywords: heavy metals, halloysite, density functional theory, grand canonical Monte Carlo

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Authors: Jiwuer Jilili, Iogann Tolbatov, Mousumi U. Kahaly

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Metal to insulator transition and interfacial magnetism of the LaNiO₃ based superlattice are main interest due to thickness dependent electronic response and tunable magnetic behavior. We investigate the structural, electronic, and magnetic properties of recently experimentally synthesized (LaNiO₃)n/(CaMnO₃)m superlattices with varying LaNiO₃ thickness using density functional theory. The effect of the on-site Coulomb interaction is discussed. In switching from zero to finite U value for Ni atoms, LaNiO₃ shows transitions from half-metallic to metallic character, while spinning ordering changes from paramagnetic to ferromagnetic (FM). For CaMnO₃, U < 3 eV on Mn atoms results in G-type anti-FM spin ordering whereas increasing U value yields FM ordering. In superlattices, metal to insulator transition was achieved with a reduction of LaNiO₃ thickness. The system with one layer of LaNiO₃ yields insulating character. Increasing LaNiO₃ to two layers and above results in the onset of the metallic character with a major contribution from Ni and Mn 3d eg states. Our results for interfacial ferromagnetism, induced Ni magnetic moments and novel antiferromagnetically coupled Ni atoms are consistent with the recent experimental findings. The possible origin of the emergent magnetism is proposed in terms of the exchange interaction and Anderson localization.

Keywords: density functional theory, interfacial magnetism, metal-insulator transition, Ni magnetism.

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Authors: Z. Derikvand, M. Dusek, V. Eigner

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One dimensional coordination polymer of Cdᴵᴵ based on pyrazine (pz) and 3-nitrophthalic acid (3-nphaH₂), namely poly[[diaqua bis(3-nitro-2-carboxylato-1-carboxylic acid)(µ₂-pyrazine) cadmium(II)]dihydrate], {[Cd(3-nphaH)2(pz)(H₂O)₂]. 2H₂O}ₙ was prepared and characterized. The asymmetric unit consists of one Cdᴵᴵ center, two (3-nphaH)– anions, two halves of two crystallographically distinct pz ligands, two coordinated and two uncoordinated water molecules. The Cdᴵᴵ cation is surrounded by four oxygen atoms from two (3-nphaH)– and two water molecules as well as two nitrogen atoms from two pz ligands in distorted octahedral geometry. Complicated hydrogen bonding network accompanied with N–O···π and C–O···π stacking interactions leads to formation of a 3D supramolecular network. Commonly, this kind of C–O–π and N–O···π interaction is detected in electron-rich CO/NO groups of (3-nphaH)– ligand and electron-deficient π-system of pyrazine.

Keywords: supramolecular chemistry, Cd coordination polymer, crystal structure, 3-nithrophethalic acid

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Authors: Ahmet Karagoz, Irfan Karagoz

Abstract:

Synthetic Aperture Radar (SAR) is a radar mechanism that can be integrated into manned and unmanned aerial vehicles to create high-resolution images in all weather conditions, regardless of day and night. In this study, SAR images of military vehicles with different azimuth and descent angles are pre-processed at the first stage. The main purpose here is to reduce the high speckle noise found in SAR images. For this, the Wiener adaptive filter, the mean filter, and the median filters are used to reduce the amount of speckle noise in the images without causing loss of data. During the image segmentation phase, pixel values are ordered so that the target vehicle region is separated from other regions containing unnecessary information. The target image is parsed with the brightest 20% pixel value of 255 and the other pixel values of 0. In addition, by using appropriate parameters of statistical region merging algorithm, segmentation comparison is performed. In the step of feature extraction, the feature vectors belonging to the vehicles are obtained by using Gabor filters with different orientation, frequency and angle values. A number of Gabor filters are created by changing the orientation, frequency and angle parameters of the Gabor filters to extract important features of the images that form the distinctive parts. Finally, images are classified by sparse representation method. In the study, l₁ norm analysis of sparse representation is used. A joint database of the feature vectors generated by the target images of military vehicle types is obtained side by side and this database is transformed into the matrix form. In order to classify the vehicles in a similar way, the test images of each vehicle is converted to the vector form and l₁ norm analysis of the sparse representation method is applied through the existing database matrix form. As a result, correct recognition has been performed by matching the target images of military vehicles with the test images by means of the sparse representation method. 97% classification success of SAR images of different military vehicle types is obtained.

Keywords: automatic target recognition, sparse representation, image classification, SAR images

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Authors: Hamad R. Jappor, Zeyad Adnan Saleh, Mudar A. Abdulsattar

Abstract:

The ab initio restricted Hartree-Fock method is used to simulate the electronic structure of indium phosphide (InP) nanocrystals (NCs) (216-738 atoms) with sizes ranging up to about 2.5 nm in diameter. The calculations are divided into two parts, surface, and core. The oxygenated (001)-(1×1) facet that expands with larger sizes of nanocrystals is investigated to determine the rule of the surface in nanocrystals electronic structure. Results show that lattice constant and ionicity of the core part show decreasing order as nanocrystals grow up in size. The smallest investigated nanocrystal is 1.6% larger in lattice constant and 131.05% larger in ionicity than the converged value of largest investigated nanocrystal. Increasing nanocrystals size also resulted in an increase of core cohesive energy (absolute value), increase of core energy gap, and increase of core valence. The surface states are found mostly non-degenerated because of the effect of surface discontinuity and oxygen atoms. Valence bandwidth is wider on the surface due to splitting and oxygen atoms. The method also shows fluctuations in the converged energy gap, valence bandwidth and cohesive energy of core part of nanocrystals duo to shape variation. The present work suggests the addition of ionicity and lattice constant to the quantities that are affected by quantum confinement phenomenon. The method of the present model has threefold results; it can be used to approach the electronic structure of crystals bulk, surface, and nanocrystals.

Keywords: InP, nanocrystals core, ionicity, Hartree-Fock method, large unit cell

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Authors: Ming-Wei Wu, Zih-Jie Lin

Abstract:

Liquid phase sintering (LPS) is a feasible means for decreasing the porosity of powder metallurgy (PM) Fe-based material without substantially increase the production cost. The aim of this study was to investigate the effect of 0.6 wt% boron on the densification of PM 304L stainless steel by LPS. The results indicated that the increase in the sintered density of 304L+0.6B steel is obvious after 1250 ºC sintering, and eutectic structures with borides are observed at the interfaces of the raw steel powders. Differential scanning calorimetry (DSC) results show that liquid is generated at 1244ºC during sintering. The boride in the eutectic structure is rich in boron and chromium atoms and is deficient in nickel atoms, as identified by electron probe micro-analyzer (EPMA). Furthermore, the sintered densities of 304L and 304L+0.6B steels sintered at 1300 ºC are 6.99 g/cm3 and 7.69 g/cm3, respectively, indicating that boron is a suitable alloying element for facilitating LPS of PM 304L stainless steel.

Keywords: powder metallurgy, liquid phase sintering, stainless steel, boron, microstructure

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Authors: Bakhtiar Ul Haq, R. Ahmed, A. Shaari, Mazmira Binti Mohamed, Nisar Ali

Abstract:

The capability of exploiting the electronic charge and spin properties simultaneously in a single material has made diluted magnetic semiconductors (DMS) remarkable in the field of spintronics. We report the designing of DMS based on zinc-blend ZnO doped with Cr impurity. The full potential linearized augmented plane wave plus local orbital FP-L(APW+lo) method in density functional theory (DFT) has been adapted to carry out these investigations. For treatment of exchange and correlation energy, generalized gradient approximations have been used. Introducing Cr atoms in the matrix of ZnO has induced strong magnetic moment with ferromagnetic ordering at stable ground state. Cr:ZnO was found to favor the short range magnetic interaction that reflect the tendency of Cr clustering. The electronic structure of ZnO is strongly influenced in the presence of Cr impurity atoms where impurity bands appear in the band gap.

Keywords: ZnO, density functional theory, diluted agnetic semiconductors, ferromagnetic materials, FP-L(APW+lo)

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