Search results for: magnetic photonic crystal

Authors: Natascha C. D'Amico, Enzo Grossi, Giovanni Valbusa, Ala Malasevschi, Gianpiero Cardone, Sergio Papa

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Purpose: To characterize, through a radiomic approach, the nature of areas classified PI-RADS (Prostate Imaging Reporting and Data System) 3/5, recognized in multiparametric prostate magnetic resonance with T2-weighted (T2w), diffusion and perfusion sequences with paramagnetic contrast. Methods and Materials: 24 cases undergoing multiparametric prostate MR and biopsy were admitted to this pilot study. Clinical outcome of the PI-RADS 3/5 was found through biopsy, finding 8 malignant tumours. The analysed images were acquired with a Philips achieva 1.5T machine with a CE- T2-weighted sequence in the axial plane. Semi-automatic tumour segmentation was carried out on MR images using 3DSlicer image analysis software. 45 shape-based, intensity-based and texture-based features were extracted and represented the input for preprocessing. An evolutionary algorithm (a TWIST system based on KNN algorithm) was used to subdivide the dataset into training and testing set and select features yielding the maximal amount of information. After this pre-processing 20 input variables were selected and different machine learning systems were used to develop a predictive model based on a training testing crossover procedure. Results: The best machine learning system (three-layers feed-forward neural network) obtained a global accuracy of 90% ( 80 % sensitivity and 100% specificity ) with a ROC of 0.82. Conclusion: Machine learning systems coupled with radiomics show a promising potential in distinguishing benign from malign tumours in PI-RADS 3/5 areas.

Keywords: machine learning, MR prostate, PI-Rads 3, radiomics

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Authors: J. Tomilla Ajayi, Werner E. Van Zyl

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This work presents an overview of the reaction of 2, 4-diferrocenyl-1, 3-dithiadiphosphetane-2, 4-disulfide (Ferrocenyl Lawesson’s reagent) with water to produce the non-symmetric, ferocenyl dithiophosphonic acid respectively in high yields. These acids were readily deprotonated by anhydrous Ammonia to yield the corresponding ammonium salt NH4S2PFcOH. These were complex to Ni (II) in molar ratio 1:1 and 1:2. The resulting complex from the reaction formed same compound with different isomers (Cis and Trans) and also compound with multimetallic coordination. Quality X-ray crystals were formed from THF/Ether. The compounds were characterized by 1H, 31P NMR, and FTIR. Bulk purity were confirmed by either ESI-MS or elemental analysis and The XRD images were obtained using single crystal X-ray crystallographic studies. The electrochemical investigation of the Compounds were carried out using cyclic voltammetry.

Keywords: ferrocenyl, dithiophosphonate, isomer, coordination

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Authors: Andrei Bejan, Luminita Marin, Dalila Belei

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Phenothiazine with electron-rich nitrogen and sulfur heteroatoms has a high electron-donating ability which promotes a good conjugation and therefore low band-gap with consequences upon charge carrier mobility improving and shifting of light emission in visible domain. Moreover, its non-planar butterfly conformation inhibits molecular aggregation and thus preserves quite well the fluorescence quantum yield in solid state compared to solution. Therefore phenothiazine and its derivatives are promising hole transport materials for use in organic electronic and optoelectronic devices as light emitting diodes, photovoltaic cells, integrated circuit sensors or driving circuits for large area display devices. The objective of this paper was to obtain a series of new phenothiazine derivatives by introduction of different electron withdrawing substituents as formyl, carboxyl and cyanoacryl units in order to create a push pull system which has potential to improve the electronic and optical properties. Bromine atom was used as electrono-donor moiety to extend furthermore the existing conjugation. The understudy compounds were structural characterized by FTIR and 1H-NMR spectroscopy and single crystal X-ray diffraction. Besides, the single crystal X-ray diffraction brought information regarding the supramolecular architecture of the compounds. Photophysical properties were monitored by UV-vis and photoluminescence spectroscopy, while the electrochemical behavior was established by cyclic voltammetry. The absorption maxima of the studied compounds vary in a large range (322-455 nm), reflecting the different electronic delocalization degree, depending by the substituent nature. In a similar manner, the emission spectra reveal different color of emitted light, a red shift being evident for the groups with higher electron withdrawing ability. The emitted light is pure and saturated for the compounds containing strong withdrawing formyl or cyanoacryl units and reach the highest quantum yield of 71% for the compound containing bromine and cyanoacrilic units. Electrochemical study show reversible oxidative and reduction processes for all the compounds and a close correlation of the HOMO-LUMO band gap with substituent nature. All these findings suggest the obtained compounds as promising materials for optoelectronic devices.

Keywords: electrochemical properties, phenothiazine derivatives, photoluminescence, quantum yield

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Authors: Y. Mateyshina, A.Ulihin, N.Uvarov

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Electrolytes with different type of charge carrier can find widely application in different using, e.g. sensors, electrochemical equipments, batteries and others. One of important components ensuring stable functioning of the equipment is electrolyte. Electrolyte has to be characterized by high conductivity, thermal stability, and wide electrochemical window. In addition to many advantageous characteristic for liquid electrolytes, the solid state electrolytes have good mechanical stability, wide working range of temperature range. Thus search of new system of solid electrolytes with high conductivity is an actual task of solid state chemistry. Families of alkali perchlorates and nitrates have been investigated by us earlier. In literature data about transport properties of alkali nitrites are absent. Nevertheless, alkali nitrites MeNO2 (Me= Li+, Na+, K+, Rb+ and Cs+), except for the lithium salt, have high-temperature phases with crystal structure of the NaCl-type. High-temperature phases of nitrites are orientationally disordered, i.e. non-spherical anions are reoriented over several equivalents directions in the crystal lattice. Pure lithium nitrite LiNO2 is characterized by ionic conductivity near 10-4 S/cm at 180°C and more stable as compared with lithium nitrate and can be used as a component for synthesis of composite electrolytes. In this work composite solid electrolytes in the binary system LiNO2 - A (A= MgO, -Al2O3, Fe2O3, CeO2, SnO2, SiO2) were synthesized and their structural, thermodynamic and electrical properties investigated. Alkali nitrite was obtained by exchange reaction from water solutions of barium nitrite and alkali sulfate. The synthesized salt was characterized by X-ray powder diffraction technique using D8 Advance X-Ray Diffractometer with Cu K radiation. Using thermal analysis, the temperatures of dehydration and thermal decomposition of salt were determined.. The conductivity was measured using a two electrode scheme in a forevacuum (6.7 Pa) with an HP 4284A (Precision LCR meter) in a frequency range 20 Hz < ν < 1 MHz. Solid composite electrolytes LiNO2 - A A (A= MgO, -Al2O3, Fe2O3, CeO2, SnO2, SiO2) have been synthesized by mixing of preliminary dehydrated components followed by sintering at 250°C. In the series of nitrite of alkaline metals Li+-Cs+, the conductivity varies not monotonically with increasing radius of cation. The minimum conductivity is observed for KNO2; however, with further increase in the radius of cation in the series, the conductivity tends to increase. The work was supported by the Russian Foundation for Basic research, grant #14-03-31442.

Keywords: conductivity, alkali nitrites, composite electrolytes, transport properties

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Authors: V. Sivasubramanian, M. Jerold

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The advancement of adsorption is the development of nano-biocomposite for the sorption dyes and heavy metal ions. In fact, Nanoscale zerovalent iron (NZVI) is cost-effective reducing agent and a most reliable biosorbent for the dye biosorption. In this study, nano zero valent iron Sargassum swartzii (nZVI-SS) biocomposite, a novel marine algal based biosorbent, was used for the removal of simulated crystal violet (CV) in batch mode of operation. The Box-Behnen design (BBD) experimental results revealed the biosoprtion was maximum at pH 7.5, biosorbent dosage 0.1 g/L and initial CV concentration of 100 mg/L. Therefore, the result implies that nZVI-SS biocomposite is a cheap and most promising biosorbent for the removal of CV from wastewater.

Keywords: algae, biosorption, zero-valent, dye, waste water

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Authors: Amira ben Hassine, A. Valverde, V. Serafín, C. Muñoz-San Martín, M. Garranzo-Asensio, M. Gamella, R. Barderas, M. Pedrero, N. Raouafi, S. Campuzano, P. Yáñez-Sedeño, J. M. Pingarrón

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This work describes the development of a dual electrochemical immunosensing platform for accurate determination of two target proteins, IL-13 Receptor α2 (IL-13Rα2) and E-cadherin (E-cad). The proposed methodology is based on the use of sandwich immunosensing approaches (involving horseradish peroxidase-labeled detector antibodies) implemented onto magnetic microbeads (MBs) and amperometric transduction at screen-printed dual carbon electrodes (SPdCEs). The magnetic bioconjugates were captured onto SPdCEs and the amperometric transduction was performed using the H2O2/hydroquinone (HQ) system. Under optimal experimental conditions, the developed bio platform demonstrates linear concentration ranges of 1.0–25 and 5.0-100 ng mL-1, detection limits of 0.28 and 1.04 ng mL-1 for E-cad and IL-13Rα2, respectively, and excellent selectivity against other non-target proteins. The developed immuno-platform also offers a good reproducibility among amperometric responses provided by nine different sensors constructed in the same manner (Relative Standard Deviation values of 3.1% for E-cad and 4.3% for IL-13Rα2). Moreover, obtained results confirm the practical applicability of this bio-platform for the accurate determination of the endogenous levels of both extracellular receptors in colon cancer cells (both intact and lysed) with different metastatic potential and serum and tissues from patients diagnosed with colorectal cancer at different grades. Interesting features in terms of, simplicity, speed, portability and sample amount required to provide quantitative results, make this immuno-platform more compatible than conventional methodologies with the clinical diagnosis and prognosis at the point of care.

Keywords: electrochemistry, mmunosensors, biosensors, E-cadherin, IL-13 receptor α2, cancer colorectal

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Authors: Marcela De Oliveira, Marina P. Da Silva, Fernando C. G. Da Rocha, Jorge M. Santos, Jaime S. Cardoso, Paulo N. Lisboa-Filho

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Multiple Sclerosis (MS) is an immune-mediated disease of the central nervous system characterized by neurodegeneration, inflammation, demyelination, and axonal loss. Magnetic resonance imaging (MRI), due to the richness in the information details provided, is the gold standard exam for diagnosis and follow-up of neurodegenerative diseases, such as MS. Brain atrophy, the gradual loss of brain volume, is quite extensive in multiple sclerosis, nearly 0.5-1.35% per year, far off the limits of normal aging. Thus, the brain volume quantification becomes an essential task for future analysis of the occurrence atrophy. The analysis of MRI has become a tedious and complex task for clinicians, who have to manually extract important information. This manual analysis is prone to errors and is time consuming due to various intra- and inter-operator variability. Nowadays, computerized methods for MRI segmentation have been extensively used to assist doctors in quantitative analyzes for disease diagnosis and monitoring. Thus, the purpose of this work was to evaluate the brain volume in MRI of MS patients. We used MRI scans with 30 slices of the five patients diagnosed with multiple sclerosis according to the McDonald criteria. The computational methods for the analysis of images were carried out in two steps: segmentation of the brain and brain volume quantification. The first image processing step was to perform brain extraction by skull stripping from the original image. In the skull stripper for MRI images of the brain, the algorithm registers a grayscale atlas image to the grayscale patient image. The associated brain mask is propagated using the registration transformation. Then this mask is eroded and used for a refined brain extraction based on level-sets (edge of the brain-skull border with dedicated expansion, curvature, and advection terms). In the second step, the brain volume quantification was performed by counting the voxels belonging to the segmentation mask and converted in cc. We observed an average brain volume of 1469.5 cc. We concluded that the automatic method applied in this work can be used for the brain extraction process and brain volume quantification in MRI. The development and use of computer programs can contribute to assist health professionals in the diagnosis and monitoring of patients with neurodegenerative diseases. In future works, we expect to implement more automated methods for the assessment of cerebral atrophy and brain lesions quantification, including machine-learning approaches. Acknowledgements: This work was supported by a grant from Brazilian agency Fundação de Amparo à Pesquisa do Estado de São Paulo (number 2019/16362-5).

Keywords: brain volume, magnetic resonance imaging, multiple sclerosis, skull stripper

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Authors: Abhishek Sharma, Arnab Banerjee

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The research is intended to study the solar electric propulsion (SEP) technology for planetary missions. The main benefits of using solar electric propulsion for such missions are shorter flight times, more frequent target accessibility and the use of a smaller launch vehicle than that required by a comparable chemical propulsion mission. Energized by electric power from on-board solar arrays, the electrically propelled system uses 10 times less propellant than conventional chemical propulsion system, yet the reduced fuel mass can provide vigorous power which is capable of propelling robotic and crewed missions beyond the Lower Earth Orbit (LEO). The various thrusters used in the SEP are gridded ion thrusters and the Hall Effect thrusters. The research is solely aimed to study the ion thrusters and investigate the complications related to it and what can be done to overcome the glitches. The ion thrusters are used because they are found to have a total lower propellant requirement and have substantially longer time. In the ion thrusters, the anode pushes or directs the incoming electrons from the cathode. But the anode is not maintained at a very high potential which leads to divergence. Divergence leads to the charges interacting against the surface of the thruster. Just as the charges ionize the xenon gases, they are capable of ionizing the surfaces and over time destroy the surface and hence contaminate it. Hence the lifetime of thruster gets limited. So a solution to this problem is using substances which are not easy to ionize as the surface material. Another approach can be to increase the potential of anode so that the electrons don’t deviate much or reduce the length of thruster such that the positive anode is more effective. The aim is to work on these aspects as to how constriction of the deviation of charges can be done by keeping the input power constant and hence increase the lifetime of the thruster. Predominantly ring cusp magnets are used in the ion thrusters. However, the study is also intended to observe the effect of using solenoid for producing micro-solenoidal magnetic field apart from using the ring cusp magnetic field which are used in the discharge chamber for prevention of interaction of electrons with the ionization walls. Another foremost area of interest is what are the ways by which power can be provided to the Solar Electric Propulsion Vehicle for lowering and boosting the orbit of the spacecraft and also provide substantial amount of power to the solenoid for producing stronger magnetic fields. This can be successfully achieved by using the concept of Electro-dynamic tether which will serve as a power source for powering both the vehicle and the solenoids in the ion thruster and hence eliminating the need for carrying extra propellant on the spacecraft which will reduce the weight and hence reduce the cost of space propulsion.

Keywords: electro-dynamic tether, ion thruster, lifetime of thruster, solar electric propulsion vehicle

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Authors: Engy S. El-Kayal, Mohamed M. S. Arafa

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There are various causes of ankle pain including traumatic and non-traumatic causes. Various imaging techniques are available for assessment of AP. MRI is considered to be the imaging modality of choice for ankle joint evaluation with an advantage of its high spatial resolution, multiplanar capability, hence its ability to visualize small complex anatomical structures around the ankle. However, the high costs and the relatively limited availability of MRI systems, as well as the relatively long duration of the examination all are considered disadvantages of MRI examination. Therefore there is a need for a more rapid and less expensive examination modality with good diagnostic accuracy to fulfill this gap. HRU has become increasingly important in the assessment of ankle disorders, with advantages of being fast, reliable, of low cost and readily available. US can visualize detailed anatomical structures and assess tendinous and ligamentous integrity. The aim of this study was to compare the diagnostic accuracy of HRU with MRI in the assessment of patients with AP. We included forty patients complaining of AP. All patients were subjected to real-time HRU and MRI of the affected ankle. Results of both techniques were compared to surgical and arthroscopic findings. All patients were examined according to a defined protocol that includes imaging the tendon tears or tendinitis, muscle tears, masses, or fluid collection, ligament sprain or tears, inflammation or fluid effusion within the joint or bursa, bone and cartilage lesions, erosions and osteophytes. Analysis of the results showed that the mean age of patients was 38 years. The study comprised of 24 women (60%) and 16 men (40%). The accuracy of HRU in detecting causes of AP was 85%, while the accuracy of MRI in the detection of causes of AP was 87.5%. In conclusions: HRU and MRI are two complementary tools of investigation with the former will be used as a primary tool of investigation and the latter will be used to confirm the diagnosis and the extent of the lesion especially when surgical interference is planned.

Keywords: ankle pain (AP), high-resolution ultrasound (HRU), magnetic resonance imaging (MRI) ultrasonography (US)

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

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We investigated the structure and electronic properties of the compound Mg1-xBixO with varying concentrations of 0, ¼, ½, and ¾ x bismuth in the the NaCl (rock-salt) and WZ (wurtzite) phases. The calculations were performed using the first-principles pseudo-potential method within the framework of spin density functional theory (DFT). Our calculations predict that for Bi concentrations greater than ~70%, the WZ structure is more favorable than the NaCl one and that for x = 0 (pure MgO), x = 0.25 and x = 0.50 of Bi concentration the NaCl structure is more favorable than the WZ one. For x = 0.75 of Bi, a transition from wurtzite towards NaCl is possible, when the pressure is about 22 GPa. Also It has been observed the crystal lattice constant closely follows Vegard’s law, that the bulk modulus and the cohesion energy decrease with the concentration x of Bi.

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

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Authors: Zekun Lin, Xun Li

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Silicon photonics has gained much interest and extensive research for a promising aspect for fabricating compact, high-speed and low-cost photonic devices compatible with complementary metal-oxide-semiconductor (CMOS) process. Despite the remarkable progress made on the development of silicon photonics, high-performance, cost-effective, and reliable silicon laser sources are still missing. In this work, we present a 1550 nm III-V/silicon laser design with stable single-mode lasing property and robust and high-efficiency vertical coupling. The InP cavity consists of two uniform Bragg grating sections at sides for mode selection and feedback, as well as a central second-order grating for surface emission. A grating coupler is etched on the SOI waveguide by which the light coupling between the parallel III-V and SOI is reached vertically rather than by evanescent wave coupling. Laser characteristic is simulated and optimized by the traveling-wave model (TWM) and a Green’s function analysis as well as a 2D finite difference time domain (FDTD) method for the coupling process. The simulation results show that single-mode lasing with SMSR better than 48dB is achievable, and the threshold current is less than 15mA with a slope efficiency of around 0.13W/A. The coupling efficiency is larger than 42% and possesses a high tolerance with less than 10% reduction for 10 um horizontal or 15 um vertical dislocation. The design can be realized by standard flip-chip bonding techniques without co-fabrication of III-V and silicon or precise alignment.

Keywords: III-V/silicon integration, silicon photonics, single mode laser, vertical coupling

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Authors: Merve Küçük, M. Lütfi Öveçoğlu

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Zinc oxide particles were synthesized using the sol-gel method and dip coated on polyester fabric. X-ray diffraction (XRD) analysis revealed a single crystal phase of ZnO particles. Chemical characteristics of the polyester fabric surface were investigated using attenuated total reflection-Fourier transform infrared (ATR-FTIR) measurements. Morphology of ZnO coated fabric was analyzed using field emission scanning electron microscopy (FESEM). After particle analysis, the aqueous ZnO solution resulted in a narrow size distribution at submicron levels. The deposit of ZnO on polyester fabrics yielded a homogeneous spread of spherical particles. Energy dispersive X-ray spectroscopy (EDX) results also affirmed the presence of ZnO particles on the polyester fabrics.

Keywords: dip coating, polyester fabrics, sol gel, zinc oxide

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Authors: Narayan Bhattarai, Arjun Bhattarai, Kabi Raj Paudyal, Lalu Paudel

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Palung granite is leucocratic, alkali feldspar granite, which is one of the six major granite bodies of the Lesser Himalaya of Nepal. The Cambro-Ordovician granite body has intruded on the Palaeozoic metasedimentary rock of the Kathmandu Complex in Central Nepal. The granite crystallized from magma that was mainly generated by anatexis of the Precambrian continental crust. The magma is heterogeneous with respect to the primary ages and/or metamorphic histories of the magma source rocks. This indicates either a derivation from (meta-) sediments or an intense mixing of different crustally derived magmas. The genesis of the Palung granite is possibly related to an orogeny which affected the Indian shield in lower Paleozoic times. The granite body has been mapped into different zones with visual inspection and petrographical study: i. Quartz rich granite: Quartz is smokey to grayish, euhedral to subherdal, 0.2 to 0.7 cm, and constitutes 30 to 40%. Feldspar is white to brownish, subhedral to euhedral, more than 3 cm, and constitutes 20–30%. Tourmaline is black, 0.1 to 0.2 cm in size, and consists of 10 to 20%. Biotite is black flakes up to o.2 cm, representing 5-8%. ii. Feldspar rich granite: white to grayish, medium to coarse-grained, containing feldspar, quartz, biotite, muscovite and tourmaline. Feldspar porphyritic crystals up to 2.5 cm subherdral represent 50–60%, quartz is smokey transparent and represents 30–40%, biotite is dark brown to black, crystals are irregular, 0.5 cm and represent 8–20%, tourmaline is black fractured, small needles represent 5–10%, and muscovite is white to brown and represents 1-4%. iii. Biotite granite: grey to white, medium to coarse-grained, containing quartz, feldspar, biotite and tourmaline. Feldspar crystals up to 2.5 cm represent 40–50%, quartz is smokey, representing 30–40%, biotite is dark brown to black, crystal size 0.5cm, representing 10–20%, tourmaline is black, small needle, 5–10%, and muscovite is white to brown, representing 3-5%. and iv. Muscovite granite: medium-coarse-grained, brown and gray, containing quartz, feldspar, muscovite and tourmaline. Feldspar is white to brown; crystal sizes 0.2–0.4 cm represents 40–50%; quartz is brown and white, transparent, crystals up to 1 cm represent 35–50%; tourmaline is black, opaque, needle shaped; size up to 7–20%; and muscovite is brownish to white, with flakes up to 0.3 cm representing 5–10%. The xenoliths are very common and are not genetically related. Xenoliths are composed mostly of fine-grained, grayish quartz biotite (muscovite) schist and garnetiferous quartz mica schist.

Keywords: leucocratic granite, cambro-ordovician granite, lesser himalayan granite, pegmatite

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Authors: F. Hadjaj, A. Belghachi, A. Halmaoui, M. Belhadj, H. Mazouz

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A laser is essentially an optical oscillator consisting of a resonant cavity, an amplifying medium and a pumping source. In semiconductor diode lasers, the cavity is created by the boundary between the cleaved face of the semiconductor crystal and air and also has reflective properties as a result of the differing refractive indices of the two media. For a GaAs-air interface a reflectance of 0.3 is typical and therefore the length of the semiconductor junction forms the resonant cavity. To prevent light, being emitted in unwanted directions from the junction and Sides perpendicular to the required direction are roughened. The objective of this work is to simulate the optical resonator Fabry-Perot and explore its main characteristics, such as FSR, Finesse, Linewidth, Transmission and so on that describe the performance of resonator.

Keywords: Fabry-Perot Resonator, laser diod, reflectance, semiconductor

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Authors: Susanne Fridsten, Kristina Hellman, Anders Sundin, Lennart Blomqvist

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Background: Patients diagnosed with locally advanced cervical carcinoma are treated with definitive concomitant chemo-radiotherapy. Treatment failure occurs in 30-50% of patients with very poor prognoses. The treatment is standardized with risk for both over-and undertreatment. Consequently, there is a great need for biomarkers able to predict therapy outcomes to allow for individualized treatment. Aim: To explore the role of T2- and diffusion-weighted magnetic resonance imaging (MRI) for early prediction of therapy outcome and the optimal time point for assessment. Methods: A pilot study including 15 patients with cervical carcinoma stage IIB-IIIB (FIGO 2009) undergoing definitive chemoradiotherapy. All patients underwent MRI four times, at baseline, 3 weeks, 5 weeks, and 12 weeks after treatment started. Tumour size, size change (∆size), visibility on diffusion-weighted imaging (DWI), apparent diffusion coefficient (ADC) and change of ADC (∆ADC) at the different time points were recorded. Results: 7/15 patients relapsed during the study period, referred to as "poor prognosis", PP, and the remaining eight patients are referred to "good prognosis", GP. The tumor size was larger at all time points for PP than for GP. The ∆size between any of the four-time points was the same for PP and GP patients. The sensitivity and specificity to predict prognostic group depending on a remaining tumor on DWI were highest at 5 weeks and 83% (5/6) and 63% (5/8), respectively. The combination of tumor size at baseline and remaining tumor on DWI at 5 weeks in ROC analysis reached an area under the curve (AUC) of 0.83. After 12 weeks, no remaining tumor was seen on DWI among patients with GP, as opposed to 2/7 PP patients. Adding ADC to the tumor size measurements did not improve the predictive value at any time point. Conclusion: A large tumor at baseline MRI combined with a remaining tumor on DWI at 5 weeks predicted a poor prognosis.

Keywords: chemoradiotherapy, diffusion-weighted imaging, magnetic resonance imaging, uterine cervical carcinoma

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Authors: Shin Yoneda, Mikiya Kato, Kosuke Murate, Kodo Kawase

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In recent years, there have been numerous attempts to smuggle narcotic drugs and chemicals by concealing them in international mail. Combatting this requires a non-destructive technique that can identify such illicit substances in mail. Terahertz (THz) waves can pass through a wide variety of materials, and many chemicals show specific frequency-dependent absorption, known as a spectral fingerprint, in the THz range. Therefore, it is reasonable to investigate non-destructive mail inspection techniques that use THz waves. For this reason, in this work, we tried to identify reagents under high attenuation shielding materials using injection-seeded THz-wave parametric generator (is-TPG). Our THz spectroscopic imaging system using is-TPG consisted of two non-linear crystals for emission and detection of THz waves. A micro-chip Nd:YAG laser and a continuous wave tunable external cavity diode laser were used as the pump and seed source, respectively. The pump beam and seed beam were injected to the LiNbO₃ crystal satisfying the noncollinear phase matching condition in order to generate high power THz-wave. The emitted THz wave was irradiated to the sample which was raster scanned by the x-z stage while changing the frequencies, and we obtained multispectral images. Then the transmitted THz wave was focused onto another crystal for detection and up-converted to the near infrared detection beam based on nonlinear optical parametric effects, wherein the detection beam intensity was measured using an infrared pyroelectric detector. It was difficult to identify reagents in a cardboard box because of high noise levels. In this work, we introduce improvements for noise reduction and image clarification, and the intensity of the near infrared detection beam was converted correctly to the intensity of the THz wave. A Gaussian spatial filter is also introduced for a clearer THz image. Through these improvements, we succeeded in identification of reagents hidden in a 42-mm thick cardboard box filled with several obstacles, which attenuate 56 dB at 1.3 THz, by improving analysis methods. Using this system, THz spectroscopic imaging was possible for saccharides and may also be applied to cases where illicit drugs are hidden in the box, and multiple reagents are mixed together. Moreover, THz spectroscopic imaging can be achieved through even thicker obstacles by introducing an NIR detector with higher sensitivity.

Keywords: nondestructive inspection, principal component analysis, terahertz parametric source, THz spectroscopic imaging

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Authors: Amanda Cristina da Silva Reis, Bruno Paulino Venâncio, Cristina Theada Ferreira, Andrea Fialho do Prado, Lucimara Guedes dos Santos, Aline de Souza Gravatá, Larissa Lima Gonçalves, Isabella Aparecida Ferreira Moretto, João Carlos Ferrari Corrêa, Fernanda Ishida Corrêa

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Objective: To compare two protocols of Transcranial Magnetic Stimulation (TMS) on quadriceps muscle spasticity in individuals diagnosed with Multiple Sclerosis (MS). Method: Clinical, crossover study, in which six adult individuals diagnosed with MS and spasticity in the lower limbs were randomized to receive one session of high-frequency (≥5Hz) and low-frequency (≤ 1Hz) TMS on motor cortex (M1) hotspot for quadriceps muscle, with a one-week interval between the sessions. To assess the spasticity was applied the Ashworth scale and were analyzed the latency time (ms) of the motor evoked potential (MEP) and the central motor conduction time (CMCT) of the bilateral quadriceps muscle. Assessments were performed before and after each intervention. The difference between groups was analyzed using the Friedman test, with a significance level of 0.05 adopted. Results: All statistical analyzes were performed using the SPSS Statistic version 26 programs, with a significance level established for the analyzes at p<0.05. Shapiro Wilk normality test. Parametric data were represented as mean and standard deviation for non-parametric variables, median and interquartile range, and frequency and percentage for categorical variables. There was no clinical change in quadriceps spasticity assessed using the Ashworth scale for the 1 Hz (p=0.813) and 5 Hz (p= 0.232) protocols for both limbs. Motor Evoked Potential latency time: in the 5hz protocol, there was no significant change for the contralateral side from pre to post-treatment (p>0.05), and for the ipsilateral side, there was a decrease in latency time of 0.07 seconds (p<0.05 ); for the 1Hz protocol there was an increase of 0.04 seconds in the latency time (p<0.05) for the contralateral side to the stimulus, and for the ipsilateral side there was a decrease in the latency time of 0.04 seconds (p=<0.05), with a significant difference between the contralateral (p=0.007) and ipsilateral (p=0.014) groups. Central motor conduction time in the 1Hz protocol, there was no change for the contralateral side (p>0.05) and for the ipsilateral side (p>0.05). In the 5Hz protocol for the contralateral side, there was a small decrease in latency time (p<0.05) and for the ipsilateral side, there was a decrease of 0.6 seconds in the latency time (p<0.05) with a significant difference between groups (p=0.019). Conclusion: A high or low-frequency session does not change spasticity, but it is observed that when the low-frequency protocol was performed, there was an increase in latency time on the stimulated side, and a decrease in latency time on the non-stimulated side, considering then that inhibiting the motor cortex increases cortical excitability on the opposite side.

Keywords: multiple sclerosis, spasticity, motor evoked potential, transcranial magnetic stimulation

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Authors: André C. Silva, Izabela L. A. Moraes, Elenice M. S. Silva, Carlos M. Silva Filho

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In Brazil, most soils are acidic and low in essential nutrients required for the growth and development of plants, making fertilizers essential for agriculture. As the biggest producer of soy in the world and a major producer of coffee, sugar cane and citrus fruits, Brazil is a large consumer of phosphate. Brazilian’s phosphate ores are predominantly from igneous rocks showing a complex mineralogy, associated with carbonites and oxides, typically iron, silicon and barium. The adopted industrial concentration circuit for this type of ore is a mix between magnetic separation (both low and high field) to remove the magnetic fraction and a froth flotation circuit composed by a reverse flotation of apatite (barite’s flotation) followed by direct flotation circuit (rougher, cleaner and scavenger circuit). Since the 70’s fatty acids obtained from vegetable oils are widely used as lower-cost collectors in apatite froth flotation. This is a very effective approach to the apatite family of minerals, being that this type of collector is both selective and efficient (high recovery). This paper presents Jatropha curcas L. oil (JCO) as a renewable and sustainable source of fatty acids with high selectivity in froth flotation of apatite. JCO is considerably rich in fatty acids such as linoleic, oleic and palmitic acid. The experimental campaign involved 216 tests using a modified Hallimond tube and two different minerals (apatite and quartz). In order to be used as a collector, the oil was saponified. The results found were compared with the synthetic collector, Fotigam 5806 produced by Clariant, which is composed mainly by soy oil. JCO showed the highest selectivity for apatite flotation with cold saponification at pH 8 and concentration of 2.5 mg/L. In this case, the mineral recovery was around 95%.

Keywords: froth flotation, jatropha curcas, microflotation, selectivity

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Authors: Hossein Tavallali, Mohammad Ali Karimi, Gohar Deilamy-Rad

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In this study, a new type of alumina-coated magnetite nanoparticles (Fe3O4/Al2O3 NPs) with sodium dodecyl sulfate- 1-(2-pyridylazo)-2-naphthol (SDS-PAN) as a new sorbent solid phase extraction (SPE) has been successfully synthesized and applied for preconcentration and separation of Cd and Pb in environmental samples. Compared with conventional SPE methods, the advantages of this new magnetic Mixed Hemimicelles Solid-Phase Extraction Procedure (MMHSPE) still include easy preparation and regeneration of sorbents, short times of sample pretreatment, high extraction yields, and high breakthrough volumes. It shows great analytical potential in preconcentration of Cd and Pb compounds from large volume water samples. Due to the high surface area of these new sorbents and the excellent adsorption capacity after surface modification by SDS-PAN, satisfactory concentration factor and extraction recoveries can be produced with only 0.05 g Fe3O4/Al2O3 NPs. The metals were eluted with 3mL HNO3 2 mol L-1 directly and detected with the detection system Flame Atomic Absorption Spectrometry (FAAS). Various influencing parameters on the separation and preconcentration of trace metals, such as the amount of PAN, pH value, sample volume, standing time, desorption solvent and maximal extraction volume, amount of sorbent and concentration of eluent, were studied. The detection limits of this method for Cd and Pb were 0.3 and 0.7 ng mL−1 and the R.S.D.s were 3.4 and 2.8% (C = 28.00 ng mL-1, n = 6), respectively. The preconcentration factor of the modified nanoparticles was 166.6. The proposed method has been applied to the determination of these metal ions at trace levels in soil, river, tap, mineral, spring and wastewater samples with satisfactory results.

Keywords: Alumina-coated magnetite nanoparticles, Magnetic Mixed Hemimicell Solid-Phase Extraction, Cd and Pb, soil sample

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Authors: H. M. Fayzan Shakir, Khadija Zubair, Tingkai Zhao

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Electromagnetic (EM) waves are being used widely now a days. Cell phone signals, WIFI signals, wireless telecommunications etc everything uses EM waves which then create EM pollution. EM pollution can cause serious effects on both human health and nearby electronic devices. EM waves have electric and magnetic components that disturb the flow of charged particles in both human nervous system and electronic devices. The shielding of both humans and electronic devices are a prime concern today. EM waves can cause headaches, anxiety, suicide and depression, nausea, fatigue and loss of libido in humans and malfunctioning in electronic devices. Polyaniline (PANI) and polypyrrole (PPY) were successfully synthesized using chemical polymerizing using ammonium persulfate and DBSNa as oxidant respectively. Barium ferrites (BaFe) were also prepared using co-precipitation method and calcinated at 10500C for 8h. Nanocomposite thin films with various combinations and compositions of Polyvinylchloride, PANI, PPY and BaFe were prepared. X-ray diffraction technique was first used to confirm the successful fabrication of all nano fillers and particle size analyzer to measure the exact size and scanning electron microscopy is used for the shape. According to Electromagnetic Interference theory, electrical conductivity is the prime property required for the Electromagnetic Interference shielding. 4-probe technique is then used to evaluate DC conductivity of all samples. Samples with high concentration of PPY and PANI exhibit remarkable increased electrical conductivity due to fabrication of interconnected network structure inside the Polyvinylchloride matrix that is also confirmed by SEM analysis. Less than 1% transmission was observed in whole NIR region (700 nm – 2500 nm). Also, less than -80 dB Electromagnetic Interference shielding effectiveness was observed in microwave region (0.1 GHz to 20 GHz).

Keywords: nanocomposites, polymers, EMI shielding, thermal imaging

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Authors: Kai-Sheng Ji, Yi-Feng Lin

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The pervaporation process for solvent and water separation has attracted research attention due to its lower energy consumption compared with conventional distillation processes. The membranes used for the pervaporation approach should exhibit high flux and separation factors. In this study, the ZIF-7 crystal particles were successfully incorporated into chitosan (CS) membranes to form ZIF-7/CS mixed-matrix membranes. The as-prepared ZIF-7/CS mixed-matrix membranes were used to separate mixtures of water/ethanol at 25℃ in the pervaporation process. The mixed-matrix membranes with different ZIF-7 wt% incorporation showed better separation efficiency than the pristine CS membranes because of the smaller pore size of the mixed-matrix membranes. The separation factor and the flux of the ZIF-7/CS membranes clearly exceed the upper limit of the previously reported CS-based and mixed-matrix membranes.

Keywords: pervaporation, chitosan, ZIF-7, memberane separation

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Authors: Carla Pérez-Chirinos Buxadé, Bruno Fernández-Valdés, Mónica Morral-Yepes, Sílvia Tuyà Viñas, Josep Maria Padullés Riu, Gerard Moras Feliu

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There is a long way to explore all the possible applications inertial measurement units (IMUs) have in the sports field. The aim of this study was to evaluate the validity of a new application on the use of these wearable sensors, specifically it was to evaluate a magnet-based timing system (M-BTS) for timing gate-to-gate in an alpine ski slalom using the magnetometer embedded in an IMU. This was a validation study. The criterion validity of time measured by the M-BTS was assessed using the 95% error range against actual time obtained from photocells. The experiment was carried out with first-and second-year junior skiers performing a ski slalom on a ski training slope. Eight alpine skiers (17.4 ± 0.8 years, 176.4 ± 4.9 cm, 67.7 ± 2.0 kg, 128.8 ± 26.6 slalom FIS-Points) participated in the study. An IMU device was attached to the skier’s lower back. Skiers performed a 40-gate slalom from which four gates were assessed. The M-BTS consisted of placing four bar magnets buried into the snow surface on the inner side of each gate’s turning pole; the magnetometer built into the IMU detected the peak-shaped magnetic field when passing near the magnets at a certain speed. Four magnetic peaks were detected. The time compressed between peaks was calculated. Three inter-gate times were obtained for each system: photocells and M-BTS. The total time was defined as the time sum of the inter-gate times. The 95% error interval for the total time was 0.050 s for the ski slalom. The M-BTS is valid for timing gate-to-gate in an alpine ski slalom. Inter-gate times can provide additional data for analyzing a skier’s performance, such as asymmetries between left and right foot.

Keywords: gate crossing time, inertial measurement unit, timing system, wearable sensor

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Authors: Susan Amirsalari, Azime Khosrinejad, Elham Rahimian

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Objective: Epilepsy is a common brain disorder characterized by a persistent tendency to develop in neurological, cognitive, and psychological contents. Magnetic Resonance Imaging (MRI) is a neuroimaging test facilitating the detection of structural epileptogenic lesions. This study aimed to compare the MRI findings between patients with intractable and drug-responsive epilepsy. Material & methods: This case-control study was conducted from 2007 to 2019. The research population encompassed all 1-16- year-old patients with intractable epilepsy referred to the Shafa Neuroscience Center (n=72) (a case group) and drug-responsive patients referred to the pediatric neurology clinic of Baqiyatallah Hospital (a control group). Results: There were 72 (23.5%) patients in the intractable epilepsy group and 200 (76.5%) patients in the drug-responsive group. The participants' mean age was 6.70 ±4.13 years, and there were 126 males and 106 females in this study Normal brain MRI was noticed in 21 (29.16%) patients in the case group and 184 (92.46%) patients in the control group. Neuronal migration disorder (NMD)was also exhibited in 7 (9.72%) patients in the case group and no patient in the control group. There were hippocampal abnormalities and focal lesions (mass, dysplasia, etc.) in 10 (13.88%) patients in the case group and only 1 (0.05%) patient in the control group. Gliosis and porencephalic cysts were presented in 3 (4.16%) patients in the case group and no patient in the control group. Cerebral and cerebellar atrophy was revealed in 8 (11.11%) patients in the case group and 4 (2.01%) patients in the control group. Corpus callosum agenesis, hydrocephalus, brain malacia, and developmental cyst were more frequent in the case group; however, the difference between the groups was not significant. Conclusion: The MRI findings such as hippocampal abnormalities, focal lesions (mass, dysplasia), NMD, porencephalic cysts, gliosis, and atrophy are significantly more frequent in children with intractable epilepsy than in those with drug-responsive epilepsy.

Keywords: magnetic resonance imaging, intractable epilepsy, drug responsive epilepsy, neuronal migrational disorder

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Authors: Bing-Jing Li, Sih-Yin Wang, Tse-Chun Yeh, Yuan-Bin Chen

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Microwave dielectric ceramic materials of (Mg1-xNix)2(Ti0.95Sn0.05)O4 for x = 0.01, 0.03, 0.05, 0.07 and 0.09 were prepared and sintered at 1250–1400ºC. The microstructure and microwave dielectric properties of the ceramic materials were examined and measured. The observations shows that the content of Ni2+ ions has little effect on the crystal structure, dielectric constant, temperature coefficient of resonant frequency (τf) and sintering temperatures of the ceramics. However, the quality values (Q×f) are greatly improved due to the addition of Ni2+ ions. The present study showed that the ceramic material prepared for x = 0.05 and sintered at 1325ºC had the best Q×f value of 392,000 GHz, about 23% improvement compared with that of Mg2(Ti0.95Sn0.05)O4.

Keywords: (Mg1-xNix)2(Ti0.95Sn0.05)O4, microwave dielectric ceramics, high quality factor, high frequency wireless communication

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Authors: Keiji Komatsu, Hayato Maruyama, Ariyuki Kato, Atsushi Nakamura, Shigeo Ohshio, Hiroki Akasaka, Hidetoshi Saitoh

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Violet Sr–Al–O:Eu2+ phosphor particles were synthesized from a metal–ethylenediaminetetraacetic acid (EDTA) solution of Sr, Al, Eu, and particulate alumina via spray drying and sintering in a reducing atmosphere. The crystal structures and emission properties at 85–300 K were investigated. The composition of the violet Sr–Al–O:Eu2+ phosphor particles was determined from various Sr–Al–O:Eu2+ phosphors by their emission properties’ dependence on temperature. The highly crystalline SrAl12O19:Eu2+ emission phases were confirmed by their crystallite sizes and the activation energies for the 4f5d–8S7/2 transition of the Eu2+ ion. These results showed that the material identification for the violet Sr–Al–O:Eu2+ phosphor was accomplished by the low-temperature luminescence measurements.

Keywords: low temperature luminescence spectroscopy, material identification, strontium aluminates phosphor, emission properties

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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: Martin Cvek, Miroslav Mrlik, Michal Sedlacik, Tomas Plachy

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Magnetorheological elastomers (MREs) are multi-phase composite materials containing micron-sized ferromagnetic particles dispersed in an elastomeric matrix. Their properties such as modulus, damping, magneto-striction, and electrical conductivity can be controlled by an external magnetic field and/or pressure. These features of the MREs are used in the development of damping devices, shock attenuators, artificial muscles, sensors or active elements of electric circuits. However, imperfections on the particle/matrix interfaces result in the lower performance of the MREs when compared with theoretical values. Moreover, magnetic particles are susceptible to corrosion agents such as acid rains or sea humidity. Therefore, the modification of particles is an effective tool for the improvement of MRE performance due to enhanced compatibility between particles and matrix as well as improvements of their thermo-oxidation and chemical stability. In this study, the carbonyl iron (CI) particles were controllably modified with poly(trimethylsilyloxyethyl methacrylate) (PHEMATMS) nano-grafts to develop magnetic core–shell structures exhibiting proper wetting with various elastomeric matrices resulting in improved performance within a frame of rheological, magneto-piezoresistance, pressure-piezoresistance, or radio-absorbing properties. The desired molecular weight of PHEMATMS nano-grafts was precisely tailored using surface-initiated atom transfer radical polymerization (ATRP). The CI particles were firstly functionalized using a 3-aminopropyltriethoxysilane agent, followed by esterification reaction with α-bromoisobutyryl bromide. The ATRP was performed in the anisole medium using ethyl α-bromoisobutyrate as a macroinitiator, N, N´, N´´, N´´-pentamethyldiethylenetriamine as a ligand, and copper bromide as an initiator. To explore the effect PHEMATMS molecular weights on final properties, two variants of core-shell structures with different nano-graft lengths were synthesized, while the reaction kinetics were designed through proper reactant feed ratios and polymerization times. The PHEMATMS nano-grafts were characterized by nuclear magnetic resonance and gel permeation chromatography proving information to their monomer conversions, molecular chain lengths, and low polydispersity indexes (1.28 and 1.35) as the results of the executed ATRP. The successful modifications were confirmed via Fourier transform infrared- and energy-dispersive spectroscopies while expected wavenumber outputs and element presences, respectively, of constituted PHEMATMS nano-grafts, were occurring in the spectra. The surface morphology of bare CI and their PHEMATMS-grafted analogues was further studied by scanning electron microscopy, and the thicknesses of grafted polymeric layers were directly observed by transmission electron microscopy. The contact angles as a measure of particle/matrix compatibility were investigated employing the static sessile drop method. The PHEMATMS nano-grafts enhanced compatibility of hydrophilic CI with low-surface-energy hydrophobic polymer matrix in terms of their wettability and dispersibility in an elastomeric matrix. Thus, the presence of possible defects at the particle/matrix interface is reduced, and higher performance of modified MREs is expected.

Keywords: atom transfer radical polymerization, core-shell, particle modification, wettability

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Authors: Souhila Bendenia, Chahrazed Bendenia, Hanaa Merad-Dib, Sarra Merabet, Samia Moulebhar, Sid Ahmed Khantar

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Today, environmental pollution is a major concernworldwide, threateninghumanhealth. Various techniques have been used, includingdegradation, filtration, advancedoxidationprocesses, ion exchange, membrane processes, and adsorption. The latter is one of the mostsuitablemethods, usinghighly efficient materials. In this study, NaX zeolite was modified with Cu or Ni at various rates. Following ion exchange, the samples were characterized by XRD, BET and SEM/EDX. After characterization, the exchanged zeolites were used for adsorption of various pollutants as CO2. Different thermodynamic parameters were studied such as Qst. XRD results show that the most intense peaks characteristic of 13X persist after the exchange reaction for all samples. The SEM images of our samples have uniform and regular crystal shapes. The results show that ion exhange with Cu or Ni affect the textural properties of X zeolites and prove that the exchange zeolites can be used as an adsorbent for depollution.

Keywords: X zeolites (NaX), ion exchange, characterization, adsorption

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Authors: A. I. Al-Bassam, A. M. El-Nggar

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Polycrystalline Cu In I-x GaxSe2 thin films have been fabricated. Some physical properties such as lattice parameters, crystal structure and microstructure of Cu In I-x GaxSe2 were determined using X-ray diffractometry and scanning electron microscopy. X-ray diffraction analysis showed that the films with x ≥ 0.5 have a chalcopyrite structure and the films with x ≤ 0.5 have a zinc blende structure. The lattice parameters were found to vary linearly with composition over a wide range from x = 0 to x =1.0. The variation of lattice parameters with composition was found to obey Vegard's law. The variation of the c/a with composition was also linear. The quality of a wide range of Cu In I-xGaxSe2 thin film absorbers from CuInSe to CuGaSe was evaluated by Photoluminescence (PL) measurements.

Keywords: grain size, polycrystalline, solar cells, lattice parameters

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Authors: M. Khorshed Alam, H. Takaba

Abstract:

The catalytic properties of metal usually change by intermixturing with another metal in polymer electrolyte fuel cells. Pt-Ru alloy is one of the much-talked used alloy to enhance the CO oxidation. In this work, we have investigated the CO coverage on the Pt2Ru3 nanoparticle with different atomic conformation of Pt and Ru using a combination of material informatics with computational chemistry. Density functional theory (DFT) calculations used to describe the adsorption strength of CO and H with different conformation of Pt Ru ratio in the Pt2Ru3 slab surface. Then through the Monte Carlo (MC) simulations we examined the segregation behaviour of Pt as a function of surface atom ratio, subsurface atom ratio, particle size of the Pt2Ru3 nanoparticle. We have constructed a regression equation so as to reproduce the results of DFT only from the structural descriptors. Descriptors were selected for the regression equation; xa-b indicates the number of bonds between targeted atom a and neighboring atom b in the same layer (a,b = Pt or Ru). Terms of xa-H2 and xa-CO represent the number of atoms a binding H2 and CO molecules, respectively. xa-S is the number of atom a on the surface. xa-b- is the number of bonds between atom a and neighboring atom b located outside the layer. The surface segregation in the alloying nanoparticles is influenced by their component elements, composition, crystal lattice, shape, size, nature of the adsorbents and its pressure, temperature etc. Simulations were performed on different size (2.0 nm, 3.0 nm) of nanoparticle that were mixing of Pt and Ru atoms in different conformation considering of temperature range 333K. In addition to the Pt2Ru3 alloy we also considered pure Pt and Ru nanoparticle to make comparison of surface coverage by adsorbates (H2, CO). Hence, we assumed the pure and Pt-Ru alloy nanoparticles have an fcc crystal structures as well as a cubo-octahedron shape, which is bounded by (111) and (100) facets. Simulations were performed up to 50 million MC steps. From the results of MC, in the presence of gases (H2, CO), the surfaces are occupied by the gas molecules. In the equilibrium structure the coverage of H and CO as a function of the nature of surface atoms. In the initial structure, the Pt/Ru ratios on the surfaces for different cluster sizes were in range of 0.50 - 0.95. MC simulation was employed when the partial pressure of H2 (PH2) and CO (PCO) were 70 kPa and 100-500 ppm, respectively. The Pt/Ru ratios decrease as the increase in the CO concentration, without little exception only for small nanoparticle. The adsorption strength of CO on the Ru site is higher than the Pt site that would be one of the reason for decreasing the Pt/Ru ratio on the surface. Therefore, our study identifies that controlling the nanoparticle size, composition, conformation of alloying atoms, concentration and chemical potential of adsorbates have impact on the steadiness of nanoparticle alloys which ultimately and also overall catalytic performance during the operations.

Keywords: anode catalysts, fuel cells, material informatics, Monte Carlo

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