Search results for: Gabor atoms

Authors: Shahin A. Abdel-Naby, James P. Colgan, Michael S. Pindzola

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A time-dependent close-coupling method is developed to calculate a total, double and triple autoionization rates for hollow atomic ions of four-electron systems. This work was motivated by recent observations of the four-electron Auger process in near K-edge photoionization of C+ ions. The time-dependent close-coupled equations are solved using lattice techniques to obtain a discrete representation of radial wave functions and all operators on a four-dimensional grid with uniform spacing. Initial excited states are obtained by relaxation of the Schrodinger equation in imaginary time using a Schmidt orthogonalization method involving interior subshells. The radial wave function grids are partitioned over the cores on a massively parallel computer, which is essential due to the large memory requirements needed to store the coupled-wave functions and the long run times needed to reach the convergence of the ionization process. Total, double, and triple autoionization rates are obtained by the propagation of the time-dependent close-coupled equations in real-time using integration over bound and continuum single-particle states. These states are generated by matrix diagonalization of one-electron Hamiltonians. The total autoionization rates for each L excited state is found to be slightly above the single autoionization rate for the excited configuration using configuration-average distorted-wave theory. As expected, we find the double and triple autoionization rates to be much smaller than the total autoionization rates. Future work can be extended to study electron-impact triple ionization of atoms or ions. The work was supported in part by grants from the American University of Sharjah and the US Department of Energy. Computational work was carried out at the National Energy Research Scientific Computing Center (NERSC) in Berkeley, California, USA.

Keywords: hollow atoms, autoionization, auger rates, time-dependent close-coupling method

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Authors: I. M. Sur, A. M. Chirila-Babau, T. Gabor, V. Micle

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This paper shows researches in order to extract Cr, Cu and Ni from the polluted soils. Research is based on preliminary studies regarding the usage of Thiobacillus ferrooxidans bacterium (9K medium) for bioleaching of soil polluted with heavy metal (Cu, Cr and Ni). The microorganisms (Thiobacillus ferooxidans) selected directly from polluted soil samples were used in this experimental work. Soil samples used in the experimental research were taken from an area polluted with heavy metals from Romania. The soil samples are subjected to the cleaning process using the 9K medium solution (20 mL and 40 mL, respectively), stirred 200 rpm for 20 hours at a controlled temperature (30 ˚C). During the experiment (0, 2, 4, 8 and 20 h), liquid samples have been extracted and analyzed using the Atomic Absorption Spectrophotometer AA-6800 (AAS) in order to determine the Cr, Cu and Ni concentration. Experiments led to the conclusion that these soils can be depolluted by bioleaching, being a biological treatment method involving the use of microorganisms to favor the extraction of Cr, Cu and Ni from polluted soils.

Keywords: bioleaching, extraction, microorganisms, soil, polluted, Thiobacillus ferooxidans

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Authors: Hubert Klar

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High double excitation of two-electron atoms has been investigated using hyperpherical coordinates within a modified adiabatic expansion technique. This modification creates a novel fictitious force leading to a spontaneous exchange symmetry breaking at high double excitation. The Pauli principle must therefore be regarded as approximation valid only at low excitation energy. Threshold electron scattering from high Rydberg states shows an unexpected time reversal symmetry breaking. At threshold for double escape we discover a broad (few eV) Cooper pair.

Keywords: correlation, resonances, threshold ionization, Cooper pair

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Authors: Gábor Kovács

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Requirement for pole-changing motors emerged at the very early times of asynchronous motor design. Different solutions have been elaborated and some of them are generally used. An alternative is the so called 3 Y/3 Y pole-changing winding. This paper deals with high power application of this solution. A complete and comprehensive study is introduced, including features and design guidelines. The method presented in this paper is especially suitable for pole numbers being close to each other. The study also reveals that the method is more advantageous then the existing solutions for high power motors with 1:3 pole ratio. Using this motor, a new and complete drive supply system has been proposed as most appropriate arrangement of high power main naval propulsion drive. Further, the method makes possible to extend the pole ratio to 1:6, 1:9, 1:12, etc. At the end, the proposal is further extended to the here so far missing 1:4, 1:5, 1:7 etc. pole ratios. A complete proposal for the theoretically infinite range has been given in this way.

Keywords: induction motor, pole changing 3Y/3Y, pole phase modulation, pole changing 1:3, 1:6

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Authors: Khimmatali Nomozovich Juraev

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Silicon carbide is one of the promising materials with potential applications in electronic devices using high power, high frequency and high electric field. Currently, silicon carbide is used to manufacture high power and frequency diodes, transistors, radiation detectors, light emitting diodes (LEDs) and other functional devices. In this work, the effects of magnetic field on p-n junctions based on 4H-SiC were experimentally studied. As a research material, monocrystalline silicon carbide wafers (Cree Research, Inc., USA) with relatively few growth defects grown by physical vapor transport (PVT) method were used: Nd dislocations 104 cm², Nm micropipes ~ 10–10² cm-², thickness ~ 300-600 μm, surface ~ 0.25 cm², resistivity ~ 3.6–20 Ωcm, the concentration of background impurities Nd − Na ~ (0.5–1.0)×1017cm-³. The initial parameters of the samples were determined on a Hall Effect Measurement System HMS-7000 (Ecopia) measuring device. Diffusing Ni nickel atoms were covered to the silicon surface of silicon carbide in a Universal Vacuum Post device at a vacuum of 10-⁵ -10-⁶ Torr by thermal sputtering and kept at a temperature of 600-650°C for 30 minutes. Then Ni atoms were diffused into the silicon carbide 4H-SiC sample at a temperature of 1150-1300°C by low temperature diffusion method in an air atmosphere, and the effects of the magnetic field on the I-V characteristics of the samples were studied. I-V characteristics of silicon carbide 4H-SiC p-n junction sample were measured in the magnetic field and in the absence of a magnetic field. The measurements were carried out under conditions where the magnitude of the magnetic field induction vector was 0.5 T. In the state, the direction of the current flowing through the diode is perpendicular to the direction of the magnetic field. From the obtained results, it can be seen that the magnetic field significantly affects the I-V characteristics of the p-n junction in the magnetic field when it is measured in the forward direction. Under the influence of the magnetic field, the change of the magnetic resistance of the sample of silicon carbide 4H-SiC p-n junction was determined. It was found that changing the magnetic field poles increases the direct forward current of the p-n junction or decreases it when the field direction changes. These unique electrical properties of the 4H-SiC p-n junction sample of silicon carbide, that is, the change of the sample's electrical properties in a magnetic field, makes it possible to fabricate magnetic field sensing devices based on silicon carbide to use at harsh environments in future. So far, the productions of silicon carbide magnetic detectors are not available in the industry.

Keywords: 4H-SiC, diffusion Ni, effects of magnetic field, I-V characteristics

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Authors: Yong Zhou, Congping Wu, Zhigang Zou

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With the rapid societal development, energy demand has increased exponentially and is mainly based on traditional and nonrenewable energy resources, such as petroleum, fossil fuels, and coal. The combustion of carbon-containing fuels releases a large amount of CO₂, causing the greenhouse effect that contribute to climate change. Photocatalytic CO₂ reduction into solar fuels is a promising approach to simultaneously alleviate current energy and environmental issues. In this study, we report the synthesis of a series of atomically ultrathin 2D structures, which contain an ultrahigh fraction of surface atoms, benefitting for efficiency and selectivity regulation of the target products toward CO₂ photoconversion.

Keywords: Photocatalysis, CO₂, Solar fuels, Nanostructure

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Authors: Aymen Laadhari, Gábor Székely

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This paper is concerned with the development of a fully implicit and purely Eulerian fluid-structure interaction method tailored for the modeling of the large deformations of elastic membranes in a surrounding Newtonian fluid. We consider a simplified model for the mechanical properties of the membrane, in which the surface strain energy depends on the membrane stretching. The fully Eulerian description is based on the advection of a modified surface tension tensor, and the deformations of the membrane are tracked using a level set strategy. The resulting nonlinear problem is solved by a Newton-Raphson method, featuring a quadratic convergence behavior. A monolithic solver is implemented, and we report several numerical experiments aimed at model validation and illustrating the accuracy of the presented method. We show that stability is maintained for significantly larger time steps.

Keywords: finite element method, implicit, level set, membrane, Newton method

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Authors: Shiying Fan, Xinyong Li

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The development of highly efficient multifunctional catalytic materials towards HER, ORR and Photo-fuel cell applications in terms of combined electrochemical and photo-electrochemical principles have currently confronted with dire challenges. In this study, novel palladium (Pd) and ruthenium (Ru) Bimetal Quantum Dots (BQDs) co-anchored on Titania nanotube (NTs) arrays electrodes have been successfully constructed by facial two-step electrochemical strategy. Double Schottky junctions with superior performance in electrocatalytic (EC) hydrogen generations and solar fuel cell energy conversions (PE) have been found. Various physicochemical techniques including UV-vis spectroscopy, TEM/EDX/HRTEM, SPV/TRV and electro-chemical strategy including EIS, C-V, I-V, and I-T, etc. were chronically utilized to systematically characterize the crystal-, electronic and micro-interfacial structures of the composites with double Schottky junction, respectively. The characterizations have implied that the marvelous enhancement of separation efficiency of electron-hole pairs generations is mainly caused by the Schottky-barriers within the nanocomposites, which would greatly facilitate the interfacial charge transfer for H₂ generations and solar fuel cell energy conversions. Moreover, the DFT calculations clearly indicated that the oriented growth of Ru and Pd bimetal atoms at the anatase (101) surface is mainly driven by the interaction between Ru/Pd and surface atoms, and the most active site for bimetal Ru and Pd adatoms on the perfect TiO₂ (101) surface is the 2cO-6cTi-3cO bridge sites and the 2cO-bridge sites with the highest adsorption energy of 9.17 eV. Furthermore, the electronic calculations show that in the nanocomposites, the number of impurity (i.e., co-anchored Ru-Pd BQDs) energy levels near Fermi surface increased and some were overlapped with original energy level, promoting electron energy transition and reduces the band gap. Therefore, this work shall provide a deeper insight for the molecular design of Bimetal Quantum Dots (BQDs) assembled onto Tatiana NTs composites with superior performance for electrocatalytic hydrogen productions and solar fuel cell energy conversions (PE) simultaneously.

Keywords: eletrocatalytic, Ru-Pd bimetallic quantum dots, titania nanotube arrays, double Schottky junctions, hydrogen production

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Authors: R. Horchani

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Optical pumping technique with laser fields combined with photo-association of ultra-cold atoms leads to control on demand the vibrational and/or the rotational population of molecules. Here, we review the basic concepts and main steps should be followed, including the excitation schemes and detection techniques we use to achieve the ro-vibrational cooling of Cs2 molecules. We also discuss the extension of this technique to other molecules. In addition, we present a theoretical model used to support the experiment. These simulations can be widely used for the preparation of various experiments since they allow the optimization of several important experimental parameters.

Keywords: cold molecule, photo-association, optical pumping, vibrational and rotational cooling

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Authors: Osman Adiguzel

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Shape memory alloys take place in a class of smart materials by exhibiting a peculiar property called the shape memory effect. This property is characterized by the recoverability of two certain shapes of material at different temperatures. These materials are often called smart materials due to their functionality and their capacity of responding to changes in the environment. Shape memory materials are used as shape memory devices in many interdisciplinary fields such as medicine, bioengineering, metallurgy, building industry and many engineering fields. The shape memory effect is performed thermally by heating and cooling after first cooling and stressing treatments, and this behavior is called thermoelasticity. This effect is based on martensitic transformations characterized by changes in the crystal structure of the material. The shape memory effect is the result of successive thermally and stress-induced martensitic transformations. Shape memory alloys exhibit thermoelasticity and superelasticity by means of deformation in the low-temperature product phase and high-temperature parent phase region, respectively. Superelasticity is performed by stressing and releasing the material in the parent phase region. Loading and unloading paths are different in the stress-strain diagram, and the cycling loop reveals energy dissipation. The strain energy is stored after releasing, and these alloys are mainly used as deformation absorbent materials in control of civil structures subjected to seismic events, due to the absorbance of strain energy during any disaster or earthquake. Thermal-induced martensitic transformation occurs thermally on cooling, along with lattice twinning with cooperative movements of atoms by means of lattice invariant shears, and ordered parent phase structures turn into twinned martensite structures, and twinned structures turn into the detwinned structures by means of stress-induced martensitic transformation by stressing the material in the martensitic condition. Thermal induced transformation occurs with the cooperative movements of atoms in two opposite directions, <110 > -type directions on the {110} - type planes of austenite matrix which is the basal plane of martensite. Copper-based alloys exhibit this property in the metastable β-phase region, which has bcc-based structures at high-temperature parent phase field. Lattice invariant shear and twinning is not uniform in copper-based ternary alloys and gives rise to the formation of complex layered structures, depending on the stacking sequences on the close-packed planes of the ordered parent phase lattice. In the present contribution, x-ray diffraction and transmission electron microscopy (TEM) studies were carried out on two copper-based CuAlMn and CuZnAl alloys. X-ray diffraction profiles and electron diffraction patterns reveal that both alloys exhibit superlattice reflections inherited from the parent phase due to the displacive character of martensitic transformation. X-ray diffractograms taken in a long time interval show that diffraction angles and intensities of diffraction peaks change with the aging duration at room temperature. In particular, some of the successive peak pairs providing a special relation between Miller indices come close to each other. This result refers to the rearrangement of atoms in a diffusive manner.

Keywords: shape memory effect, martensitic transformation, reversibility, superelasticity, twinning, detwinning

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Authors: Chih Yuan Chen, Chien Chon Chen, Jin-Shyong Lin

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The microstructure characterization of tempered nanocrystalline bainitic steel is investigated in the present study. It is found that two types of plastic relaxation, dislocation debris and nanotwin, occurs in the displacive transformation due to relatively low transformation temperature and high carbon content. Because most carbon atoms trap in the dislocation, high dislocation density can be sustained during the tempering process. More carbides only can be found in the high tempered temperature due to intense recovery progression.

Keywords: nanostructure bainitic steel, tempered, TEM, nano-twin, dislocation debris, accommodation

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Authors: Henri El Zakhem, Christina Romanos, Charlie Bakhos, Hassan Chahal, Jessica Koura

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Squalene is a valuable component of the oil composed of 30 carbon atoms and is mainly used for cosmetic materials. The main concern of this article is to study the Squalene composition in the Lebanese olive oil and to compare it with foreign oil results. To our knowledge, extraction of Squalene from the Lebanese olive oil has not been conducted before. Three different techniques were studied and experiments were performed on three brands of olive oil, Al Wadi Al Akhdar, Virgo Bio and Boulos. The techniques performed are the Fractional Crystallization, the Soxhlet and the Esterification. By comparing the results, it is found that the Lebanese oil contains squalene and Soxhlet method is the most effective between the three methods extracting about 6.5E-04 grams of Squalene per grams of olive oil.

Keywords: squalene, extraction, crystallization, Soxhlet

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Authors: Vaibhav V. Dixit, Shubham Ajay Karwa

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Diabetic foot ulcers speak to a critical medical problem. Right now, clinicians and medical caretakers primarily construct their injury evaluation in light of visual examination of wound size and mending status, while the patients themselves rarely have a chance to play a dynamic part. Henceforth, love quantitative and practical examination technique that empowers the patients and their parental figures to take a more dynamic part in every day wound care possibly can quicken wound recuperating, spare travel cost and diminish human services costs. Considering the commonness of cell phones with a high-determination computerized camera, evaluating wounds by breaking down pictures of ceaseless foot ulcers is an alluring choice. In this paper, we propose a novel injury picture examination framework actualized using feature extraction and color segmentation. Here we are using the Normalized minimum distance classifier for classifying the output.

Keywords: diabetic, Gabor wavelet, normalized minimum distance classifier, quantiable parameters

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Authors: A. Biran, P. Sobhe Bidari, K. Raahemifar

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Diabetic Retinopathy (DR) is an eye disease that leads to blindness. The earliest signs of DR are the appearance of red and yellow lesions on the retina called hemorrhages and exudates. Early diagnosis of DR prevents from blindness; hence, many automated algorithms have been proposed to extract hemorrhages and exudates. In this paper, an automated algorithm is presented to extract hemorrhages and exudates separately from retinal fundus images using different image processing techniques including Circular Hough Transform (CHT), Contrast Limited Adaptive Histogram Equalization (CLAHE), Gabor filter and thresholding. Since Optic Disc is the same color as the exudates, it is first localized and detected. The presented method has been tested on fundus images from Structured Analysis of the Retina (STARE) and Digital Retinal Images for Vessel Extraction (DRIVE) databases by using MATLAB codes. The results show that this method is perfectly capable of detecting hard exudates and the highly probable soft exudates. It is also capable of detecting the hemorrhages and distinguishing them from blood vessels.

Keywords: diabetic retinopathy, fundus, CHT, exudates, hemorrhages

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Authors: Nurulasma Zainudin, Mashitah Mohd Yusoff, Kwok Feng Chong

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Functionalized reduced graphene oxide is essential importance for their end applications. Chemical functionalization of reduced graphene oxide with strange atoms is a leading strategy to modify the properties of the materials moreover maintains the inherent properties of reduced graphene oxide. A thionine functionalized reduce graphene oxide electrode was fabricated and was used to electrochemically determine nitrite. The electrochemical behaviour of thionine functionalized reduced graphene oxide towards oxidation of nitrite via cyclic voltammetry was studied and the proposed method exhibited enhanced electrocatalytic behaviour.

Keywords: nitrite, sensor, thionine, reduced graphene oxide

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Authors: Andrea Leon, J. M. Florez, P. Vargas

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The effect of hydrogen adsorption on the magnetic properties of fcc Ni has been calculated using the linear-muffin-tin-orbital formalism and using the local-density approximation for the exchange y correlation. The calculations for the ground state show that the sequential addition of hydrogen atoms is found to monotonically reduce the total magnetic moment of the Ni fcc structure, as a result of changes in the exchange-splitting parameter and in the Fermi energy. In order to physically explain the effect of magnetization reduction as the Hydrogen concentration increases, we propose a Stoner impurity model to describe the influence of H impurity on the magnetic properties of Nickel.

Keywords: electronic structure, magnetic properties, Nickel hydride, stoner model

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Authors: N. I. Kargin, G. K. Safaraliev, A. S. Gusev, A. O. Sultanov, N. V. Siglovaya, S. M. Ryndya, A. A. Timofeev

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In this paper, an experimental and theoretical study of the processes of mesoporous silicon carbonization during the formation of buffer layers for the subsequent epitaxy of 3C-SiC films and related wide-band-gap semiconductors is performed. Experimental samples were obtained by the method of chemical vapor deposition and investigated by scanning electron microscopy. Analytic expressions were obtained for the effective diffusion factor and carbon atoms diffusion length in a porous system. The proposed model takes into account the processes of Knudsen diffusion, coagulation and overgrowing of pores during the formation of a silicon carbide layer.

Keywords: silicon carbide, porous silicon, carbonization, electrochemical etching, diffusion

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Authors: S. Bentata, W. Benstaali, A. Abbad, H. A. Bentounes, B. Bouadjemi

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The full potential linear augmented plane wave (FPLAPW) based on density-functional theory (DFT) is employed to study the electronic, magnetic and optical properties of some transition metals doped ZnSe. Calculations are carried out by varying the doped atoms. Four 3D transition elements were used as a dopant: Cr, Mn, Co and Cu in order to induce spin polarization. Our results show that, Mn and Cu-doped ZnSe could be used in spintronic devices only if additional dopants are introduced, on the contrary, transition elements showing delocalized quality such as Cr, and Co doped ZnSe might be promising candidates for application in spintronic.

Keywords: spin-up, spin-down, magnetic properties, transition metal, composite materials

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Authors: Suad M. Abuzariba, Eman O. Mafaa

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For three level atom interacts with a laser beam, the effect of changing resonance and off-resonance frequencies has been studied. Furthermore, a clear distortion has been seen in both the real and imaginary parts of the electric susceptibility with increasing the frequency of the coupled laser beams so that reaching the off-resonance interaction. With increasing the Rabi frequency of the laser pulse that in resonance with the lower transition the distortion will produce a new peak in the electric susceptibility parts, in both the real and imaginary ones.

Keywords: electric susceptibility, resonance frequency off-resonance frequency, three level atom, laser

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Authors: Saeed Otarod

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In a different simple and straight forward analysis a closed-form integral solution is found for nonhomogeneous second order linear ordinary differential equations, in terms of a particular solution of their corresponding homogeneous part. To find the particular solution of the homogeneous part, the equation is transformed into a simple Riccati equation from which the general solution of non-homogeneouecond order differential equation, in the form of a closed integral equation is inferred. The method works well in manyimportant cases, such as Schrödinger equation for hydrogen-like atoms. A non-homogenous second order linear differential equation has been solved as an extra example

Keywords: explicit, linear, differential, closed form

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Authors: Peter Falanga

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During the process of de-Stalinization that began in 1956 with the Twentieth Congress of the Soviet Communist Party, many filmmakers in Hungary chose to explore their country’s political discomforts by using Socialist Realism as a negative model against which they could react to the dominating ideology. A renewed national film industry and a more permissive political regime would allow filmmakers to take to task the plight of the preceding generation who had experienced the fatal political turmoil of both World Wars and the purges of Stalin. What follows is no longer the multigenerational unity found in Socialist Realism wherein both the old and the young embrace Stalin’s revolutionary optimism; instead, the protagonists are parentless, and thus their connection to the previous generation is partially severed. In these films, violent historical forces leave one generation to search for both a connection with their family’s past, and for moral guidance to direct their future. István Szabó’s Father (1966), Márta Mészáros Diary for My Children (1984), and Pál Gábor’s Angi Vera (1978) each consider the fraught relationship between successive generations through the lens of postwar youth. A characteristic each of their protagonist’s share is that they are all missing one or both parents, and cope with familial loss either through recalling memories of their parents in dream-like sequences, or, in the case of Angi Vera, through embracing the surrogate paternalism that the Communist Party promises to provide. This paper considers the argument these films present about the progress of Hungarian history, and how this topic is explored in more recent films that similarly focus on the transmission of generational values. Scholars such as László Strausz and John Cunningham have written on the continuous concern with the transmission of generational values in more recent films such as István Szabó’s Sunshine (1999), Béla Tarr’s Werckmeister Harmonies (2000), György Pálfi’s Taxidermia (2006), Ágnes Kocsis’ Pál Adrienn (2010), and Kornél Mundruczó’s Evolution (2021). These films, they argue, make intimate portrayals of the various sweeping political changes in Hungary’s history and question how these epochs or events have impacted Hungarian identities. If these films attempt to personalize historical shifts of Hungary, then what is the significance of featuring characters who have lost one or both parents? An attempt to understand this coherent trend in Hungarian cinema will profit from examining the earlier, celebrated films of Szabó, Mészáros, and Gábor, who inaugurated this preoccupation with generational values. The pervasive interplay of dreams and memory in their films invites an additional element to their argument concerning historical progression. This paper incorporates Richard Teniman’s notion of the “dialectics of memory” in which memory is in a constant process of negation and reinvention to explain why these Directors prefer to explore Hungarian identity through the disarranged form of psychological realism over the linear causality structure of historical realism.

Keywords: film theory, Eastern European Studies, film history, Eastern European History

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Authors: Yisau Adelaja Odusote, Olakanmi Felix Akinto

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The associative tendency between like atoms in molten Cd-Ga and Cd-In alloy systems has been studied by using the Quasi-Chemical Approximation Model (QCAM). The concentration dependence of the microscopic functions (the concentration-concentration fluctuations in the long-wavelength limits, Scc(0), the chemical short-range order (CSRO) parameter α1 as well as the chemical diffusion) and the mixing properties as the free energy of mixing, GM, enthalpy of mixing and entropy of mixing of the two molten alloys have been determined. Thermodynamic properties of both systems deviate positively from Raoult's law, while the systems are characterized by positive interaction energy. The role of atomic size ratio on the alloying properties was discussed.

Keywords: homo-pairs, interchange energy, enthalpy, entropy, Cd-Ga, Cd-In

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Authors: N. Dahbi, R. B. Taleb

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This study concerns the ion implantation of oxygen in two semiconductors Si and GaAs realized by a simulation using the SRIM tool. The goal of this study is to compare the effect of implantation energy on the distribution of implant ions in the two targets and to examine the different processes resulting from the interaction between the ions of oxygen and the target atoms (Si, GaAs). SRIM simulation results indicate that the implanted ions have a profile as a function of Gaussian-type; oxygen produced more vacancies and implanted deeper in Si compared to GaAs. Also, most of the energy loss is due to ionization and phonon production, where vacancy production amounts to few percent of the total energy.

Keywords: defect profile, GaAs, ion implantation, SRIM, phonon production, vacancies

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Authors: Adel Belayadi, Ahmed Mougari, Boualem Bourahla

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Molecular junctions are currently considered a promising style in the miniaturization of electronic devices. In this contribution, we provide a tight-binding model to investigate the quantum transport properties across-molecular junctions sandwiched between 2D-graphene nanoribbons in the zigzag direction. We investigate, in particular, the effect of embedded atoms such as Gold and Silicon across the molecular junction. The results exhibit a resonance behavior in terms of incident Fermi levels, depending on the molecular junction type. Additionally, the transport properties under a perpendicular magnetic field exhibit an oscillation for the transmittance versus the magnetic field strength.

Keywords: molecular junction, 2D-graphene nanoribbons, quantum transport properties, magnetic field

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Authors: Yalçın Kılıç, İbrahim Kani

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In recent years, interest in the synthesis of coordination compounds has greatly increased due to various application areas (such as catalysis, gas storage, luminescence). Dicarboxylic acids are often used in the synthesis of metal complexes. Bis-thiosalicylate derivative ligands contribute to the synthesis of structures of crystal engineering interest, as they can have both rigid and flexible properties. In addition, these ligands have great potential in terms of catalytic applications with the sulfur and oxygen donor atoms in their structures. In this study, we synthesized a Cu(II) complex [Cu(tsaxyl)(phen)2]•CH3OH (where tsaxyl = 2,2'-(1,2-phylenebis(methylene))bis(sulfanedyl)dibenzoate, phen = 1,10-phenantroline) and characterized through X-ray crystallography. The catalytic activities of Cu(II) complex on oxidation of ethylbenzene, cyclohexane, diphenylmethane, p-xylene were performed in acetonitrile with t-BuOOH as the source of oxygen.

Keywords: complex, crystallography, catalysis, oxidation

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Authors: M. Kalbac, T. Verhagen, K. Drogowska, J. Vejpravova

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One- and two-dimensional carbon nano structures with sp2 hybridization of carbon atoms (single walled carbon nano tubes and graphene) are promising materials in future electronic and spintronics devices due to specific character of their electronic structure. In this paper, we present a comparative study of graphene and single-wall carbon nano tubes by Raman spectro-microscopy in strong magnetic field. This unique method allows to study changes in electronic band structure of the two types of carbon nano structures induced by a strong magnetic field.

Keywords: carbon nano structures, magnetic field, raman spectroscopy, spectro-microscopy

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Authors: R. O. Ocaya, J. J. Terblans

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The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the face-centred cubic structure. The algorithms use velocity-time integration to determine particle parameter evolution for up to several thousands of particles in a thermodynamical ensemble. Such functions are reusable and can be placed in a redistributable header library file. While there are both commercial and free packages available, their heuristic nature prevents dissection. In addition, developing own codes has the obvious advantage of teaching techniques applicable to new problems.

Keywords: C language, molecular dynamics, simulation, embedded atom method

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Authors: Jakub Zágora, Daniela Plachá, Karla Čech Barabaszová, Sylva Holešová, Roman Gábor, Alexandra Muñoz Bonilla, Marta Fernández García

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The development of new antimicrobial materials that are not toxic to higher living organisms is a major challenge today. Newly developed materials can have high application potential in biomedicine, coatings, packaging, etc. A combination of commonly used biopolymer polylactide with cationic polymers seems to be very successful in the fight against antimicrobial resistance [1].PLA will play a key role in fulfilling the intention set out in the New Deal announced by the EU commission, as it is a bioplastic that is easily degradable, recyclable, and mass-produced. Also, the development of 3D printing in the context of this initiative, and the actual use of PLA as one of the main materials used for this printing, make the technology around the preparation and modification of PLA quite logical. Moreover, theenvironmentally friendly and energy saving technology like supercritical fluid process (SFP) will be used for their preparation. In a first approach, polylactide nano- and microparticles and structures were prepared by supercritical fluid extraction. The RESS (rapid expansion supercritical fluid solution) method is easier to optimize and shows better particle size control. On the contrary, a highly porous structure was obtained using the SAS (supercritical antisolvent) method. In a second part, the antimicrobial biobased polymer was introduced by SFP.

Keywords: polylactide, antimicrobial polymers, supercritical fluid technology, micronization

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Authors: Susanna Vanhamäki, Gabor Schneider, Kati Manskinen

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‘Bioeconomy’ is a complex concept that cuts across many sectors and covers several policy areas. To achieve an overall understanding and support a successful bioeconomy, a cross-sectorial approach is necessary. In practice, due to the concept’s wide scope and varying international approaches, fully understanding bioeconomy is challenging on policy level. This paper provides a background of the topic through an analysis of bioeconomy strategies in the Baltic Sea region. Expert interviews and a small survey were conducted to discover the current and intended focuses of these countries’ bioeconomy sectors. The research shows that supporting sustainability is one of the keys in developing the future bioeconomy. The results highlighted that the bioeconomy has to be sustainable and based on circular economy principles. Currently, traditional bioeconomy sectors like food, wood, fish & waters as well as fuel & energy, which are in the core of national bioeconomy strategies, are best known and are considered more relevant than other bioeconomy industries. However, there is increasing potential for novel sectors, such as textiles and pharmaceuticals. The present research indicates that the opportunities presented by these bioeconomy sectors should be recognised and promoted. Education, research and innovation can play key roles in developing transformative and sustainable improvements in primary production and renewable resources. Furthermore, cooperation between businesses and educators is important.

Keywords: bioeconomy, circular economy, policy, strategy

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Authors: E. Moroydor Derun, N. Tugrul, F. T. Senberber, A. S. Kipcak, S. Piskin

Abstract:

In this research, copper borates are synthesized by the reaction of copper sulfate pentahydrate (CuSO4.5H2O) and tincalconite (Na2O4B7.10H2O). The experimental parameters are selected as 80°C reaction temperature and 60 of reaction time. The effect of mole ratio of CuSO4.5H2O to Na2O4B7.5H2O is studied. For the identification analyses X-Ray Diffraction (XRD) and Fourier Transform Infrared Spectroscopy (FT-IR) techniques are used. At the end of the experiments, synthesized copper borate is matched with the powder diffraction file of “00-001-0472” [Cu(BO2)2] and characteristic vibrations between B and O atoms are seen. The proper crystals are obtained at the mole ratio of 3:1. This study showed that simplified synthesis process is suitable for the production of copper borate minerals.

Keywords: hydrothermal synthesis, copper borates, copper sulfate, tincalconite

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