Search results for: Gabor atoms

Authors: Nikolai N. Bogolubov, Andrey V. Soldatov

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Terahertz radiation occupies a range of frequencies somewhere from 100 GHz to approximately 10 THz, just between microwaves and infrared waves. This range of frequencies holds promise for many useful applications in experimental applied physics and technology. At the same time, reliable, simple techniques for generation, amplification, and modulation of electromagnetic radiation in this range are far from been developed enough to meet the requirements of its practical usage, especially in comparison to the level of technological abilities already achieved for other domains of the electromagnetic spectrum. This situation of relative underdevelopment of this potentially very important range of electromagnetic spectrum is known under the name of the 'terahertz gap.' Among other things, technological progress in the terahertz area has been impeded by the lack of compact, low energy consumption, easily controlled and continuously radiating terahertz radiation sources. Therefore, development of new techniques serving this purpose as well as various devices based on them is of obvious necessity. No doubt, it would be highly advantageous to employ the simplest of suitable physical systems as major critical components in these techniques and devices. The purpose of the present research was to show by means of conventional methods of non-equilibrium statistical mechanics and the theory of open quantum systems, that a thoroughly studied two-level quantum system, also known as an one-electron two-level 'atom', being driven by external classical monochromatic high-frequency (e.g. laser) field, can radiate continuously at much lower (e.g. terahertz) frequency in the fluorescent regime if the transition dipole moment operator of this 'atom' possesses permanent non-equal diagonal matrix elements. This assumption contradicts conventional assumption routinely made in quantum optics that only the non-diagonal matrix elements persist. The conventional assumption is pertinent to natural atoms and molecules and stems from the property of spatial inversion symmetry of their eigenstates. At the same time, such an assumption is justified no more in regard to artificially manufactured quantum systems of reduced dimensionality, such as, for example, quantum dots, which are often nicknamed 'artificial atoms' due to striking similarity of their optical properties to those ones of the real atoms. Possible ways to experimental observation and practical implementation of the predicted effect are discussed too.

Keywords: terahertz gap, two-level atom, resonant fluorescence, quantum dot, resonant fluorescence, two-level atom

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Authors: Saleh O. Allehabi, V. A. Dzubaa, V. V. Flambaum, Jiguang Li, A. V. Afanasjev, S. E. Agbemava

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Recently developed versions of the configuration method for open shells, configuration interaction with perturbation theory (CIPT), and configuration interaction with many-body perturbation theory (CI+MBPT) techniques are used to study the electronic structure of Er, Fm, and No atoms. Excitation energies of odd states connected to the even ground state by electric dipole transitions, the corresponding transition rates, isotope shift, hyperfine structure, ionization potentials, and static scalar polarizabilities are calculated. The way of extracting parameters of nuclear charge distribution beyond nuclear root mean square (RMS) radius, e.g., a parameter of quadrupole deformation β, is demonstrated. In nuclei with spin > 1/2, parameter β is extracted from the quadrupole hyperfine structure. With zero nuclear spin or spin 1/2, it is impossible since quadrupole zero, so a different method was developed. The measurements of at least two atomic transitions are needed to disentangle the contributions of the changes in deformation and nuclear RMS radius into field isotopic shift. This is important for testing nuclear theory and for searching for the hypothetical island of stability. Fm and No are heavy elements approaching the superheavy region, for which the experimental data are very poor, only seven lines for the Fm element and one line for the No element. Since Er and Fm have similar electronic structures, calculations for Er serve as a guide to the accuracy of the calculations. Twenty-eight new levels of Fm atom are reported.

Keywords: atomic spectra, electronic transitions, isotope effect, electron correlation calculations for atoms

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Authors: Mohammad A. U. Khan, Tariq M. Khan, Yinan Kong

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Fingerprint image enhancement is one of the most important step in an automatic fingerprint identification recognition (AFIS) system which directly affects the overall efficiency of AFIS. The conventional fingerprint enhancement like Gabor and Anisotropic filters do fill the gaps in ridge lines but they fail to tackle scar lines. To deal with this problem we are proposing a method for enhancing the ridges and valleys with scar so that true minutia points can be extracted with accuracy. Our results have shown an improved performance in terms of enhancement.

Keywords: fingerprint image enhancement, removing noise, coherence, enhanced diffusion

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Authors: Arunava Chakrabarti

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A one-dimensional chain of magnetic atoms, representative of a quantum gas in an artificial quasi-periodic potential and modeled by the well-known Aubry-Andre function and its variants are studied in respect of its capability of working as a spin filter for arbitrary spins. The basic formulation is explained in terms of a perfectly periodic chain first, where it is shown that a definite correlation between the spin S of the incoming particles and the magnetic moment h of the substrate atoms can open up a gap in the energy spectrum. This is crucial for a spin filtering action. The simple one-dimensional chain is shown to be equivalent to a 2S+1 strand ladder network. This equivalence is exploited to work out the condition for the opening of gaps. The formulation is then applied for a one-dimensional chain with quasi-periodic variation in the site potentials, the magnetic moments and their orientations following an Aubry-Andre modulation and its variants. In addition, we show that a certain correlation between the system parameters can generate absolutely continuous bands in such systems populated by Bloch like extended wave functions only, signaling the possibility of a metal-insulator transition. This is a case of correlated disorder (a deterministic one), and the results provide a non-trivial variation to the famous Anderson localization problem. We have worked within a tight binding formalism and have presented explicit results for the spin half, spin one, three halves and spin five half particles incident on the magnetic chain to explain our scheme and the central results.

Keywords: Aubry-Andre model, correlated disorder, localization, spin filter

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Authors: Ömer Tamer, Davut Avcı, Yusuf Atalay

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Novel picolinate complex of manganese(II) ion, [Mn(pic)2] [pic: picolinate or 2-pyridinecarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. The manganese(II) complex was characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques. The C=O, C=N and C=C stretching vibrations were found to be strong and simultaneously active in IR and spectra. In order to support these experimental techniques, density functional theory (DFT) calculations were performed at Gaussian 09W. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, the calculated data show that the predicted geometries can reproduce the structural parameters. The molecular modeling and calculations of IR, Raman and UV-vis spectra were performed by using DFT levels. Nonlinear optical (NLO) properties of synthesized complex were evaluated by the determining of dipole moment (µ), polarizability (α) and hyperpolarizability (β). Obtained results demonstrated that the manganese(II) complex is a good candidate for NLO material. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) which is also known the frontier molecular orbitals were simulated, and obtained energy gap confirmed that charge transfer occurs within manganese(II) complex. Molecular electrostatic potential (MEP) for synthesized manganese(II) complex displays the electrophilic and nucleophilic regions. From MEP, the the most negative region is located over carboxyl O atoms while positive region is located over H atoms.

Keywords: DFT, picolinate, IR, Raman, nonlinear optic

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Authors: Aymen Bouzid, Jihen Ben Smida

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In this paper, we propose to prove the importance of the application of blind source separation methods on remote sensing data in order to index multispectral images. The proposed method starts with Gabor Filtering and the application of a Blind Source Separation to get a more effective representation of the information contained on the observation images. After that, a feature vector is extracted from each image in order to index them. Experimental results show the superior performance of this approach.

Keywords: blind source separation, content based image retrieval, feature extraction multispectral, satellite images

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Authors: Devi Eka Septiyani Arifin, Jrjeng Ruan

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As an approach to manipulate the performance of polymer thin film, epitaxy crystallization within polymer blends of poly(vinylidene fluoride) (PVDF) and its copolymer poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE) was studied in this research, which involves the competition between phase separation and crystal growth of constitutive semicrystalline polymers. The unique piezoelectric feature of poly(vinylidene fluoride) crystalline phase is derived from the packing of molecular chains in all-trans conformation, which spatially arranges all the substituted fluorene atoms on one side of the molecular chain and hydrogen atoms on the other side. Therefore, the net dipole moment is induced across the lateral packing of molecular chains. Nevertheless, due to the mutual repulsion among fluorene atoms, this all-trans molecular conformation is not stable, and ready to change above curie temperature, where thermal energy is sufficient to cause segmental rotation. This research attempts to explore whether the epitaxial interactions between piezoelectric crystals and crystal lattice of hexamethylbenzene (HMB) crystalline platelet is able to stabilize this metastable all-trans molecular conformation or not. As an aromatic crystalline compound, the melt of HMB was surprisingly found able to dissolve the poly(vinylidene fluoride), resulting in homogeneous eutectic solution. Thus, after quenching this binary eutectic mixture to room temperature, subsequent heating or annealing processes were designed to explore the involve phase separation and crystallization behavior. The phase transition behaviors were observed in-situ by X-ray diffraction and differential scanning calorimetry (DSC). The molecular packing was observed via transmission electron microscope (TEM) and the principles of electron diffraction were brought to study the internal crystal structure epitaxially developed within thin films. Obtained results clearly indicated the occurrence of heteroepitaxy of PVDF/PVDF-TrFE on HMB crystalline platelet. Both the concentration of poly(vinylidene fluoride) and the mixing ratios of these two constitutive polymers have been adopted as the influential factors for studying the competition between the epitaxial crystallization of PVDF and P(VDF-TrFE) on HMB crystalline. Furthermore, the involved epitaxial relationship is to be deciphered and studied as a potential factor capable of guiding the wide spread of piezoelectric crystalline form.

Keywords: epitaxy, crystallization, crystalline platelet, thin film and mixing ratio

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Authors: Sujata Sharma, Avinash Singh, Lovely Gautam, Pradeep Sharma, Mau Sinha, Asha Bhushan, Punit Kaur, Tej P. Singh

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Peptidyl-tRNA hydrolase (Pth) Pth is an essential bacterial enzyme that catalyzes the release of free tRNA and peptide moeities from peptidyl tRNAs during stalling of protein synthesis. In order to design inhibitors of Pth from Pseudomonas aeruginosa (PaPth), we have determined the structures of PaPth in its native state and in the bound states with two compounds, amino acylate-tRNA analogue (AAtA) and 5-azacytidine (AZAC). The peptidyl-tRNA hydrolase gene from Pseudomonas aeruginosa was amplified by Phusion High-Fidelity DNA Polymerase using forward and reverse primers, respectively. The E. coliBL21 (λDE3) strain was used for expression of the recombinant peptidyl-tRNA hydrolase from Pseudomonas aeruginosa. The protein was purified using a Ni-NTA superflow column. The crystallization experiments were carried out using hanging drop vapour diffusion method. The crystals diffracted to 1.50 Å resolution. The data were processed using HKL-2000. The polypeptide chain of PaPth consists of 194 amino acid residues from Met1 to Ala194. The centrally located β-structure is surrounded by α-helices from all sides except the side that has entrance to the substrate binding site. The structures of the complexes of PaPth with AAtA and AZAC showed the ligands bound to PaPth in the substrate binding cleft and interacted with protein atoms extensively. The residues that formed intermolecular hydrogen bonds with the atoms of AAtA included Asn12, His22, Asn70, Gly113, Asn116, Ser148, and Glu161 of the symmetry related molecule. The amino acids that were involved in hydrogen bonded interactions in case of AZAC included, His22, Gly113, Asn116, and Ser148. As indicated by fittings of two ligands and the number of interactions made by them with protein atoms, AAtA appears to be a more compatible with the structure of the substrate binding cleft. However, there is a further scope to achieve a better stacking than that of O-tyrosyl moiety because it is not still ideally stacked. These observations about the interactions between the protein and ligands have provided the information about the mode of binding of ligands, nature and number of interactions. This information may be useful for the design of tight inhibitors of Pth enzymes.

Keywords: peptidyl tRNA hydrolase, Acinetobacter baumannii, Pth enzymes, O-tyrosyl

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Authors: Mehrnaz Mostafavi

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The current research aims to explore a method for creating nano-ring structures through chemical reduction. By employing a direct reduction process at a controlled, slow pace, and concurrently introducing specific reduction agents, the goal is to fabricate these unique nano-ring formations. The deliberate slow reduction of nanoparticles within this process helps prevent spatial hindrances caused by the reduction agents. The timing of the reduction of metal atoms, facilitated by these agents, emerges as a crucial factor influencing the creation of nano-ring structures. In investigation involves a chemical approach utilizing bovine serum albumin and human serum albumin as organic reducing agents to produce gold nano-rings. The controlled reduction of metal atoms at a slow pace and under specific pH conditions plays a pivotal role in the successful fabrication of these nanostructures. Optical spectroscopic analyses revealed distinctive plasmonic behavior in both visible and infrared spectra, owing to the collective movement of electrons along the inner and outer walls of the gold nano-rings. Importantly, these ring-shaped nanoparticles exhibit customizable plasmon resonances in the near-infrared spectrum, a characteristic absent in solid particles of similar sizes. This unique attribute makes the generated samples valuable for applications in Nanomedicine and Nanobiotechnology, leveraging the distinct optical properties of these nanostructures.

Keywords: nano-ring structure, nano-particles, reductant agents, plasmon resonace

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Authors: A. Fernandez Zuvich, I. Gana Watkins, H. Zolotucho, H. Troiani, A. Caneiro, M. Prado, A. L. Soldati

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The study of actinide nanoparticles (NPs) has attracted the attention of the scientific community not only because the lack of information about their ecotoxicological effects but also because the use of NPs could open a new way in the production of nuclear energy. Indeed, it was recently demonstrated that UO2 NPs sintered pellets exhibit closed porosity with improved fission gas retention and radiation-tolerance , ameliorated mechanical properties, and less detriment of the thermal conductivity upon use, making them an interesting option for new nuclear fuels. In this work, we used a combination of diffraction and microscopy tools to characterize the morphology, the crystalline structure and the composition of UO2 nanoparticles doped with 10%wt Gd2O3. The particles were synthesized by a modified sol-gel method at low temperatures. X-ray Diffraction (XRD) studies determined the presence of a unique phase with the cubic structure and Fm3m spatial group, supporting that Gd atoms substitute U atoms in the fluorite structure of UO2. In addition, Field Emission Gun Scanning (FEG-SEM) and Transmission (FEG-TEM) Electron Microscopy images revealed the presence of micrometric agglomerates of nanoparticles, with rounded morphology and an average crystallite size < 50 nm. Energy Dispersive Spectroscopy (EDS) coupled to TEM determined the presence of Gd in all the analyzed crystallites. Besides, FEG-SEM-EDS showed a homogeneous concentration distribution at the micrometer scale indicating that the small size of the crystallites compensates the variation in composition by averaging a large number of crystallites. These techniques, as combined tools resulted thus essential to find out details of morphology and composition distribution at the sub-micrometer scale, and set a standard for developing and analyzing nanoparticulated nuclear fuels.

Keywords: actinide nanoparticles, burnable poison, nuclear fuel, sol-gel

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Authors: Muna Khushaim

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Aluminum-based alloys play a key role in modern engineering, especially in the aerospace industry. Introduction of solute atoms such as Li and Cu is the main approach to improve the strength in age-hardenable Al alloys via the precipitation hardening phenomenon. Knowledge of the decomposition process of the microstructure during the precipitation reaction is particularly important for future technical developments. The objective of this study is to investigate the nano-scale chemical composition in the Al-Cu, Al-Li and Al-Li-Cu during the early stage of the precipitation sequence and to describe whether this compositional difference correlates with variations in the observed precipitation kinetics. Comparing the random binomial frequency distribution and the experimental frequency distribution of concentrations in atom probe tomography data was used to investigate the early stage of decomposition in the different binary and ternary alloys which were experienced different heat treatments. The results show that an Al-1.7 at.% Cu alloy requires a long ageing time of approximately 8 h at 160 °C to allow the diffusion of Cu atoms into Al matrix. For the Al-8.2 at.% Li alloy, a combination of both the natural ageing condition (48 h at room temperature) and a short artificial ageing condition (5 min at 160 °C) induces increasing on the number density of the Li clusters and hence increase number of precipitated δ' particles. Applying this combination of natural ageing and short artificial ageing conditions onto the ternary Al-4 at.% Li-1.7 at.% Cu alloy induces the formation of a Cu-rich phase. Increasing the Li content in the ternary alloy up to 8 at.% and increasing the ageing time to 30 min resulted in the precipitation processes ending with δ' particles. Thus, the results contribute to the understanding of Al-alloy design.

Keywords: aluminum alloy, atom probe tomography, early stage, decomposition

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Authors: Muhammad A. Muhammad

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Butenafine (N-4-tert-butyl benzyl-N-methyl-1-naphthylene methylamine hydrochloride) is a benzylamine antimycotic (antifungal) agent that has a broad spectrum of action. The quest for improved antimycotic action brought about many research on the structure-activity properties of butenafine in relation to other antifungal agents. Of all those research, only little or no effort was recorded on the substituents attached to the aromatic systems in butenafine. In this research, N-(4-(tert-butyl) benzyl)-1-(4-tert-butyl) phenyl)-N-methyl methanaminium chloride, which is a butenafine analogue was synthesised from tert-butyl benzyl derivatives, by reductive amination using various solvents through a direct approach, where 1,2-dichloroethane gave the best solvent action at 40 °C (Yield: 75%) and of all the reducing agents used, sodium borohydride was found to give the best reducing action in the presence of silica chloride at room temperature (Yield: 50%). Characterization of the compound by 1H NMR showed a singlet peak of 18 hydrogen atoms with a chemical shift at 1.3-1.5 ppm for the presence of 6 methyl groups in the two tert-butyl substituents, the 13C NMR also indicated the presence of the two tert-butyl substituents by the peak with a chemical shift at 31-32 ppm for the six methyl carbon atoms, the IR indicated the presence of a tertiary ammonium ion by a strong band at 2460 cm-1 and finally the EIS-MS confirmed the molar mass of the compound by a mass to charge ratio of 324.2693. These results suggested that the target molecule was actually synthesised and therefore, 1,2-dichloroethane is a good solvent for this synthesis, and the most suitable reducing agent is sodium borohydride.

Keywords: antimicrobial agents, antimycotic agents, butenafine, chemotherapeutic agents, semisynthetic agents

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Authors: Isma Benmazouz, Bálint Joszef Nagy, Bence Bálacs, Gábor Kardos, László Kővér

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Vancomycin-resistant enterococci (VRE) are among the major nosocomial threats, which have a potential for zoonotic transmission due to the ubiquity of enterococci in the environment and in animal microbiota, e.g., wild birds. . In order to assess the prevalence in an urbanized bird species, 221 fecal samples were collected from Hooded crows (Corvus cornix) in 2020. Fecal samples were screened using VRE agar plates. None of the samples yielded VRE. The absence of VRE isolates in sampled urban hooded crows indicates that crows residing in the city do not necessarily constitute a reservoir of VREs.

Keywords: resistance, crows, Enterococci, wild birds

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Authors: Tamas Jancso, Andrea Podor, Eva Nagyne Hajnal, Peter Udvardy, Gabor Nagy, Attila Varga, Meng Qingyan

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The paper deals with the conditions and circumstances of integration of remotely sensed data for rural environmental monitoring purposes. The main task is to make decisions during the integration process when we have data sources with different resolution, location, spectral channels, and dimension. In order to have exact knowledge about the integration and data fusion possibilities, it is necessary to know the properties (metadata) that characterize the data. The paper explains the joining of these data sources using their attribute data through a sample project. The resulted product will be used for rural environmental analysis.

Keywords: remote sensing, GIS, metadata, integration, environmental analysis

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Authors: Farzad Doostishoar, Abdolreza Hasanzadeh, Seyed Amin Ayatolahi Mousavi

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Introduction and Goals: Deuterium has different action from its isotopes hydrogen in chemical reactions and biochemical processes. It is not a significant difference in heavier atoms between the behavior of heavier isotope and the lighter One but for very lighter atoms it is significant . According to that most of the weight of all creatures body is water natural rate can be significant. In this article we want to study the effect of reduced deuterium on the fungus cell. If we saw the dependence of deuterium concentration of environment on the cells growth we can test this in invivo models too. Methods: First we measured deuterium concentration of the distillated water this analyze was operated by Arak’s heavy water company. Then the deuterium was diluted to ½ ¼ 1/8 1/16 by adding water free of deuterium for making media. In tree of samples the deuterium concentration was increased by adding D2O up to 10,50,100 times more concentrated. For candida albicans growth we used sabor medium and for aspergillus fomigatis growth we used sabor medium containing chloramphenicol. After culturing the funguses species we put the mediums for each species in the shaker incubator for 10 days in 25 centigrade. In different days and times the plates were studied morphologically and some microscopic characteristics were studied too. This experiments and cultures were repeated 3 times. Results: Statistical analyzes by paired-sample T test showed that aspergilus fomigatoos growth was decreased in concentration of 72 ppm( half deuterium concentration of negative control) significantly. In deuterium concentration reduction the growth reduce into the negative control significantly. The project results showed that candida albicans was sensitive to reduce and decrease of the deuterium in all concentrations.

Keywords: deuterium, cancer cell, growth, candida albicans

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Authors: S. V. Boroznin, I. V. Zaporotskova, N. P. Polikarpova

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Studing of nanotubes sorption properties is very important for researching. These processes for carbon and boron nanotubes described in the high number of papers. But the sorption properties of boron containing nanotubes, susch as BC3-nanotubes haven’t been studied sufficiently yet. In this paper we present the results of theoretical research into the mechanism of atomic surface adsorption on the two types of boron-carbon nanotubes (BCNTs) within the framework of an ionic-built covalent-cyclic cluster model and an appropriately modified MNDO quantum chemical scheme and DFT method using B3LYP functional with 6-31G basis. These methods are well-known and the results, obtained using them, were in good agreement with the experiment. Also we studied three position of atom location above the nanotube surface. These facts suggest us to use them for our research and quantum-chemical calculations. We studied the mechanism of sorption of Cl, O and F atoms on the external surface of single-walled BC3 arm-chair nanotubes. We defined the optimal geometry of the sorption complexes and obtained the values of the sorption energies. Analysis of the band structure suggests that the band gap is insensitive to adsorption process. The electron density is located near atoms of the surface of the tube. Also we compared our results with others, which have been obtained earlier for pure carbon and boron nanotubes. The most stable adsorption complex has been between boron-carbon nanotube and oxygen atom. So, it suggests us to make a research of oxygen molecule adsorption on the BC3 nanotube surface. We modeled five variants of molecule orientation above the nanotube surface. The most stable sorption complex has been defined between the oxygen molecule and nanotube when the oxygen molecule is located above the nanotube surface perpendicular to the axis of the tube.

Keywords: Boron-carbon nanotubes, nanostructures, nanolayers, quantum-chemical calculations, nanoengineering

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Authors: Ferenc Kovács, Gábor Hosszú

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The paper presents an advanced control system for tennis ball throwing machines to improve their accuracy according to the ball impact points. A further advantage of the system is the much easier calibration process involving the intelligent solution of the automatic adjustment of the stroking parameters according to the ball elasticity, the self-calibration, the use of the safety margin at very flat strokes and the possibility to placing the machine to any position of the half court. The system applies mathematical methods to determine the exact ball trajectories and special approximating processes to access all points on the aimed half court.

Keywords: control system, robot programming, robot control, sports equipment, throwing machine

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Authors: Cigdem Karaaslan, Yalcin Duydu, Aylin Ustundag, Can Ozgur Yalcın, Hakan Goker

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Benzazole nucleus is found in the structure of many compounds as anticancer agents. Bendamustine (Alkylating agent), Nocodazole (Mitotic inhibitor), Veliparib (PARP inhibitor), Glasdegib (SMO inhibitor) are clinically used as anticancer therapeutics which bearing benzimidazole moiety. Based on the principle of bioisosterism in the present work, 23 compounds belonging to 2-(3,4-dimethoxy-phenyl) benzazoles and imidazopyridine series were synthesized and evaluated for their anticancer activities. N-(5-Chloro-2-hydroxyphenyl)-3,4-dimethoxybenzamide, was obtained by the amidation of 2-hydroxy-5-chloroaniline with 3,4-dimethoxybenzoic acid by using 1,1'-carbonyldiimidazole. Cyclization of benzamide derivative to benzoxazole, was achieved by p-toluenesulfonic acid. Other 1H-benz (or pyrido) azoles were prepared by the reaction between 2-aminothiophenol, o-phenylenediamine, o-pyridinediamine with sodium metabisulfite adduct of 3,4-dimethoxybenzaldehyde. The NMR assignments of the dimethoxy groups were established by the Nuclear Overhauser Effect Spectroscopy. A compound named, 5(4),7(6)-Dichloro-2-(3,4-dimethoxy) phenyl-1H-benzimidazole, bearing two chlorine atoms at the 5(4) and 7(6) positions of the benzene moiety of benzimidazole was found the most potent analogue, against A549 cells with the GI50 value of 1.5 µg/mL. In addition, 2-(3,4-Dimethoxyphenyl)-5,6-dimethyl-1H-benzimi-dazole showed remarkable cell growth inhibition against MCF-7 and HeLa cells with the GI₅₀ values of 7 and 5.5 µg/mL, respectively. It could be concluded that introduction of di-chloro atoms at the phenyl ring of 2-(3,4-dimethoxyphenyl)-1H-benzimidazoles increase significant cytotoxicity to selected human tumor cell lines in comparison to other all benzazoles synthesized in this study. Unsubstituted 2-(3,4-dimethoxyphenyl) imidazopyridines also gave the good inhibitory profile against A549 and HeLa cells.

Keywords: 3, 4-Dimethoxyphenyl, 1H-benzimidazole, benzazole, imidazopyridine

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Authors: Valentina Paolucci, Jessica De Santis, Vittorio Ricci, Giacomo Giorgi, Carlo Cantalini

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Despite their potential in gas sensing applications, the major drawback of 2D exfoliated metal dichalcogenides (MDs) is that they suffer from spontaneous oxidation in air, showing poor chemical stability under dry/wet conditions even at room temperature, limiting their practical exploitation. The aim of this work is to validate a synthesis strategy allowing microstructural and electrical stabilization of the oxides that inevitably form on the surface of 2D dichalcogenides. Taking advantage of spontaneous oxidation of MDs in air, we report on liquid phase exfoliated 2D-SnSe2 flakes annealed in static air at a temperature below the crystallization temperature of the native a-SnO2 oxide. This process yields a new class of 2D Layered Amorphous Metal Oxides Sensors (LAMOS), specifically few-layered amorphous a-SnO2, showing excellent gas sensing properties. Sensing tests were carried out at low operating temperature (i.e. 100°C) by exposing a-SnO2 to both oxidizing and reducing gases (i.e. NO2, H2S and H2) and different relative humidities ranging from 40% to 80% RH. The formation of stable nanosheets of amorphous a-SnO2 guarantees excellent reproducibility and stability of the response over one year. These results pave the way to new interesting research perspectives out considering the opportunity to synthesize homogeneous amorphous textures with no grain boundaries, no grains, no crystalline planes with different orientations, etc., following gas sensing mechanisms that likely differ from that of traditional crystalline metal oxide sensors. Moreover, the controlled annealing process could likely be extended to a large variety of Transition Metal Dichalcogenides (TMDs) and Metal Chalcogenides (MCs), where sulfur, selenium, or tellurium atoms can be easily displaced by O2 atoms (ΔG < 0), enabling the synthesis of a new family of amorphous interfaces.

Keywords: layered 2D materials, exfoliation, lamos, amorphous metal oxide sensors

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Authors: Ibrahim Al-Suraihy, Abdellaziz Doghmane, Zahia Hadjoub

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We discuss in this work the elastic properties by using acoustic microscopes to measure Rayleigh and longitudinal wave velocities in a no radiated and radiated sodium borate glasses X2Na2O-X2B2O3 with 0 ≤ x ≤ 27 (mol %) at microscopic resolution. The acoustic material signatures were first measured, from which the characteristic surface velocities were determined.Longitudinal and shear ultrasonic velocities were measured in a different composition of sodium borate glass samples before and after irradiation with γ-rays. Results showed that the effect due to increasing sodium oxide content on the ultrasonic velocity appeared more clearly than due to γ-radiation. It was found that as Na2O composition increases, longitudinal velocities vary from 3832 to 5636 m/s in irradiated sample and it vary from 4010 to 5836 m/s in high radiated sample by 10 dose whereas shear velocities vary from 2223 to 3269 m/s in irradiated sample and it vary from 2326 m/s in low radiation to 3385 m/s in high radiated sample by 10 dose. The effect of increasing sodium oxide content on ultrasonic velocity was very clear. The increase of velocity was attributed to the gradual increase in the rigidity of glass and hence strengthening of network due to gradual change of boron atoms from the three-fold to the four-fold coordination of oxygen atoms. The ultrasonic velocities data of glass samples have been used to find the elastic modulus. It was found that ultrasonic velocity, elastic modulus and microhardness increase with increasing barium oxide content and increasing γ-radiation dose.

Keywords: mechanical properties X2Na2O-X2B2O3, acoustic signature, SAW velocities, additives, gamma-radiation dose

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Authors: Tahani Amutairi, Paul May, Neil Allan

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Many properties of semiconductor materials (mechanical, electronic, magnetic, and optical) can be significantly modified by introducing a point defect. Diamond offers extraordinary properties as a semiconductor, and doping seems to be a viable method of solving the problem associated with the fabrication of diamond-based electronic devices in order to exploit those properties. The dopants are believed to play a significant role in reducing the energy barrier to conduction and controlling the mobility of the carriers and the resistivity of the film. Although it has been proven that the n-type diamond semiconductor can be obtained with phosphorus doping, the resulting ionisation energy and mobility are still inadequate for practical application. Theoretical studies have revealed that this is partly because the effects of the many phosphorus atoms incorporated in the diamond lattice are compensated by acceptor states. Using spin-polarised hybrid density functional theory and a supercell approach, we explored the effects of bonding one N atom to a P in adjacent substitutional sites in diamond. A range of hybrid functional, including HSE06, B3LYP, PBE0, PBEsol0, and PBE0-13, were used to calculate the formation, binding, and ionisation energies, in order to explore the solubility and stability of the point defect. The equilibrium geometry and the magnetic and electronic structures were analysed and presented in detail. The defect introduces a unique reconstruction in a diamond where one of the C atoms coordinated with the N atom involved in the elongated C-N bond and creates a new bond with the P atom. The simulated infrared spectra of phosphorus-nitrogen defects were investigated with different supercell sizes and found to contain two sharp peaks at the edges of the spectrum, one at a high frequency 1,379 cm⁻¹ and the second appearing at the end range, 234 cm⁻¹, as obtained with the largest supercell (216).

Keywords: DFT, HSE06, B3LYP, PBE0, PBEsol0, PBE0-13

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Authors: Petra Balla, Gabor Manhertz, Akos Antal

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Nowadays spinal deformities are very frequent problems among teenagers. Scheuermann disease is a one dimensional deformity of the spine, but it has prevalence over 11% of the children. A traditional technology, the moiré method was used by us for screening and diagnosing this type of spinal deformity. A LabVIEW program has been developed to evaluate the moiré pictures of patients with Scheuermann disease. Two different solutions were tested in this computer program, the extreme and the inflexion point calculation methods. Effects using these methods were compared and according to the results both solutions seemed to be appropriate. Statistical results showed better efficiency in case of the extreme search method where the average difference was only 6,09⁰.

Keywords: spinal deformity, picture evaluation, Moiré method, Scheuermann disease, curve detection, Moiré topography

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Authors: Aymen Laadhari, Gábor Székely

Abstract:

In this work, the hemodynamics in the sinuses of Valsalva after Transcatheter Aortic Valve Implantation is numerically examined. We focus on the physical results in the two-dimensional case. We use a finite element methodology based on a Lagrange multiplier technique that enables to couple the dynamics of blood flow and the leaflets’ movement. A massively parallel implementation of a monolithic and fully implicit solver allows more accuracy and significant computational savings. The elastic properties of the aortic valve are disregarded, and the numerical computations are performed under physiologically correct pressure loads. Computational results depict that blood flow may be subject to stagnation in the lower domain of the sinuses of Valsalva after Transcatheter Aortic Valve Implantation.

Keywords: hemodynamics, simulations, stagnation, valve

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Authors: Audrey Ngambia, Ondrej Masek, Valentina Erastova

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Biochar is an amorphous carbon-rich material generated from the pyrolysis of biomass with multifarious properties and functionality. Biochar has shown proven applications in the treatment of flue gas and organic and inorganic pollutants in soil and water/wastewater as a result of its multiple surface functional groups and porous structures. These properties have also shown potential in energy storage and carbon capture. The availability of diverse sources of biomass to produce biochar has increased interest in it as a sustainable and environmentally friendly material. The properties and porous structures of biochar vary depending on the type of biomass and high heat treatment temperature (HHT). Biochars produced at HHT between 400°C – 800°C generally have lower H/C and O/C ratios, higher porosities, larger pore sizes and higher surface areas with temperature. While all is known experimentally, there is little knowledge on the porous role structure and functional groups play on processes occurring at the atomistic scale, which are extremely important for the optimization of biochar for application, especially in the adsorption of gases. Atomistic simulations methods have shown the potential to generate such amorphous materials; however, most of the models available are composed of only carbon atoms or graphitic sheets, which are very dense or with simple slit pores, all of which ignore the important role of heteroatoms such as O, N, S and pore morphologies. Hence, developing realistic models that integrate these parameters are important to understand their role in governing adsorption mechanisms that will aid in guiding the design and optimization of biochar materials for target applications. In this work, molecular dynamics simulations in the isobaric ensemble are used to generate realistic biochar models taking into account experimentally determined H/C, O/C, N/C, aromaticity, micropore size range, micropore volumes and true densities of biochars. A pore generation approach was developed using virtual atoms, which is a Lennard-Jones sphere of varying van der Waals radius and softness. Its interaction via a soft-core potential with the biochar matrix allows the creation of pores with rough surfaces while varying the van der Waals radius parameters gives control to the pore-size distribution. We focused on microporosity, creating average pore sizes of 0.5 - 2 nm in diameter and pore volumes in the range of 0.05 – 1 cm3/g, which corresponds to experimental gas adsorption micropore sizes of amorphous porous biochars. Realistic biochar models with surface functionalities, micropore size distribution and pore morphologies were developed, and they could aid in the study of adsorption processes in confined micropores.

Keywords: biochar, heteroatoms, micropore size, molecular dynamics simulations, surface functional groups, virtual atoms

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Authors: Dilesh Indorkar

Abstract:

The aromatic, six membered ring containing three nitrogen atoms are known as triazines. Three triazines are theoretically possible, 1,3,5-triazine, 1,2,4-triazine and 1,2,3-triazine[1]. The 1,3,5-triazines are amongst the oldest known organic compounds. Originally they were called the symmetric triazines. Usuelly abbreviated to s- or sys triazines. The numbering follows the usual convention of beginning at the hetero atom as shown for the parent compound 1,3,5-triazine (I). The triazine rings, each contain 6 pi electrons which fill three bonding molecular orbital there are also three pairs of non bonding electrons in each molecule which are responsible for basic properties of the compounds.

Keywords: s-triazine, thiazoline, isoxazoline, benzoxazine heterocyclic

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Authors: Richard Renou, Laurent Soulard

Abstract:

Lasers are widely used in glass material processing, from waveguide fabrication to channel drilling. The gradual damage of glass optics under UV lasers is also an important issue to be addressed. Glass materials (including metallic glasses) can undergo a permanent densification under laser-induced shock loading. Despite increased interest on interactions between laser and glass materials, little is known about the structural mechanisms involved under shock loading. For example, the densification process in silica glasses occurs between 8 GPa and 30 GPa. Above 30 GPa, the glass material returns to the original density after relaxation. Investigating these unusual mechanisms in silica glass will provide an overall better understanding in glass behaviour. Non-Equilibrium Molecular Dynamics simulations (NEMD) were carried out in order to gain insight on the silica glass microscopic structure under shock loading. The shock was generated by the use of a piston impacting the glass material at high velocity (from 100m/s up to 2km/s). Periodic boundary conditions were used in the directions perpendicular to the shock propagation to model an infinite system. One-dimensional shock propagations were therefore studied. Simulations were performed with the STAMP code developed by the CEA. A very specific structure is observed in a silica glass. Oxygen atoms around Silicon atoms are organized in tetrahedrons. Those tetrahedrons are linked and tend to form rings inside the structure. A significant amount of empty cavities is also observed in glass materials. In order to understand how a shock loading is impacting the overall structure, the tetrahedrons, the rings and the cavities were thoroughly analysed. An elastic behaviour was observed when the shock pressure is below 8 GPa. This is consistent with the Hugoniot Elastic Limit (HEL) of 8.8 GPa estimated experimentally for silica glasses. Behind the shock front, the ring structure and the cavity distribution are impacted. The ring volume is smaller, and most cavities disappear with increasing shock pressure. However, the tetrahedral structure is not affected. The elasticity of the glass structure is therefore related to a ring shrinking and a cavity closing. Above the HEL, the shock pressure is high enough to impact the tetrahedral structure. An increasing number of hexahedrons and octahedrons are formed with the pressure. The large rings break to form smaller ones. The cavities are however not impacted as most cavities are already closed under an elastic shock. After the material relaxation, a significant amount of hexahedrons and octahedrons is still observed, and most of the cavities remain closed. The overall ring distribution after relaxation is similar to the equilibrium distribution. The densification process is therefore related to two structural mechanisms: a change in the coordination of silicon atoms and a cavity closing. To sum up, non-equilibrium molecular dynamics were carried out to investigate silica behaviour under shock loading. Analysing the structure lead to interesting conclusions upon the elastic and the densification mechanisms in glass materials. This work will be completed with a detailed study of the mechanism occurring above 30 GPa, where no sign of densification is observed after the material relaxation.

Keywords: densification, molecular dynamics simulations, shock loading, silica glass

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

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

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

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Authors: Mustapha A. Tijjani, Fanna I. Abdulrahman, Irfan Z. Khan, Umar K. Sandabe, Cong Li

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Air dried sample V. doniana after collection and identification was extracted with ethanol and further partition with chloroform, ethyl acetate and n-butanol. Ethanolic extract (11.9g) was fractionated on a silica gel accelerated column chromatography using solvents such as n-hexane, ethyl acetate and methanol. Each eluent fractions (150ml aliquots) were collected and monitored with thin layer chromatography. Fractions with similar Rf values from same solvents system were pooled together. Phytochemical test of all the fractions were performed using standard procedure. Complete elution yielded 48 fractions (150ml/fraction) which were pooled to 24 fractions base on the Rf values. It was further recombined and 12 fractions were obtained on the basis on Rf values and coded Vd1 to Vd12 fractions. Vd8 was further eluted with ethylacetate and methanol and gave fourteen sub fractions Vd8-a, -Vd8-m. Fraction Vd8-a (56mg) gave a white crystal compound coded V1. It was further checked on TLC and observed under ultraviolet lamp and was found to give a single spot. The Rf values were calculated to be 0.433. The melting point was determined using Gallenkamp capillary melting point apparatus and found to be 241-243°C uncorrected. Characterization of the isolated compound coded V1 was done using FT-infra-red spectroscopy, HNMR, 13CNMR(1and 2D) and HRESI-MS. The IR spectrum of compound V1 shows prominent peaks that corresponds to OHstr (3365cm-1) and C=0 (1652cm-1) etc. This spectrum suggests that among the functional moiety in compound V1 are the carbonyl and hydroxyl group. The 1H NMR (400 MHz) spectrum of compound V1 in DMSO-d6 displayed five singlet signals at δ 0.72 (3H, s, H-18), 0.79 (3H, s, H-19), 1.03 (3H, s, H-21), 1.04 (3H, s, H-26), 1.06 (3H, s, H-27) each integrating for three protons indicating the five methyl functional groups present in the compound. It further showed a broad singlet at δ 5.58 integrated for 1 H due to an olefinic H-atom adjacent to the carbonyl carbon atom. Three signals at δ 3.10 (d, J = 9.0 Hz, H-22), 3.59 (m, 1H, 2H-a) and 3.72 (m, 1H, 3H-e), each integrating for one proton is due to oxymethine protons indicating that three oxymethine H-atoms are present in the compound. These all signals are characteristic to the ecdysteroid skeletons. The 13C-NMR spectrum showed the presence of 27 carbon atoms, suggesting that may be steroid skeleton. The DEPT-135 experiment showed the presence of five CH3, eight CH2, and seven CH groups, and seven quaternary C-atoms. The molecular formula was established as C27H44O7 by high resolution electron spray ionization-mass spectroscopy (HRESI-MS) positive ion mode m/z 481.3179. The signals in mass spectrum are 463, 445, and 427 peaks corresponding to losses of one, two, three, or four water molecules characteristic for ecdysterone skeleton reported in the literature. Based on the spectral analysis (HNMR, 13CNMR, DEPT, HMQC, IR, HRESI-MS) the compound V1 is thus concluded to have ecdysteriod skeleton and conclusively conforms with 2β, 3β 14α, 20R, 22R, 25-hexahydroxy-5 β cholest-7-ene-6- one, or 2, 3, 14, 20, 22, 25 hexahydroxy cholest-7-ene-6-one commonly known as 20-hydroxyecdysone.

Keywords: vitex, phytochemical, purification, isolation, chromatography, spectroscopy

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Authors: Rahma Abed, Sahbi Bahroun, Ezzeddine Zagrouba

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Due to the huge amount of data in videos, extracting the relevant frames became a necessity and an essential step prior to performing face recognition. In this context, we propose a method for extracting keyframes from videos based on face quality and deep learning for a face recognition task. This method has two steps. We start by generating face quality scores for each face image based on the use of three face feature extractors, including Gabor, LBP, and HOG. The second step consists in training a Deep Convolutional Neural Network in a supervised manner in order to select the frames that have the best face quality. The obtained results show the effectiveness of the proposed method compared to the methods of the state of the art.

Keywords: keyframe extraction, face quality assessment, face in video recognition, convolution neural network

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Authors: Yunus Onur Yildiz, Mesut Kirca

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In this study, mechanical properties of a nanoporous metal coated with a different metallic material are studied through a new atomistic modelling technique and molecular dynamics (MD) simulations. This new atomistic modelling technique is based on the Voronoi tessellation method for the purpose of geometric representation of the ligaments. With the proposed technique, atomistic models of nanoporous metals which have randomly oriented ligaments with non-uniform mass distribution along the ligament axis can be generated by enabling researchers to control both ligament length and diameter. Furthermore, by the utilization of this technique, atomistic models of coated nanoporous materials can be numerically obtained for further mechanical or thermal characterization. In general, this study consists of two stages. At the first stage, we use algorithms developed for generating atomic coordinates of the coated nanoporous material. In this regard, coordinates of randomly distributed points are determined in a controlled way to be employed in the establishment of the Voronoi tessellation, which results in randomly oriented and intersected line segments. Then, line segment representation of the Voronoi tessellation is transformed to atomic structure by a special process. This special process includes generation of non-uniform volumetric core region in which atoms can be generated based on a specific crystal structure. As an extension, this technique can be used for coating of nanoporous structures by creating another volumetric region encapsulating the core region in which atoms for the coating material are generated. The ultimate goal of the study at this stage is to generate atomic coordinates that can be employed in the MD simulations of randomly organized coated nanoporous structures. At the second stage of the study, mechanical behavior of the coated nanoporous models is investigated by examining deformation mechanisms through MD simulations. In this way, the effect of coating on the mechanical behavior of the selected material couple is investigated.

Keywords: atomistic modelling, molecular dynamic, nanoporous metals, voronoi tessellation

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