Search results for: periodic phononic crystal

Authors: Juiwen Liang, Choliang Chung

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In this study, the silicon-base oxide nanofibers with hollow structure were prepared using single-nozzle electrospinning and heat treatment. Firstly, precursor solution was prepared: the Polyvinylpyrrolidone (PVP) and Tetraethyl orthosilicate (TEOS) dissolved in ethanol and to make sure the concentration of solution in appropriate using single-nozzle electrospinning to produce the nanofibers. Secondly, control morphology of the electrostatic spinning nanofibers was conducted, and design the temperature profile to created hollow nanofibers, exploring the morphology and properties of nanofibers. The characterized of nanofibers, following instruments were used: Atomic force microscopy (AFM), Field Emission Scanning Electron Microscope (FE-SEM), Transmission electron microscopy (TEM), Photoluminescence (PL), X-ray Diffraction (XRD). The AFM was used to scan the nanofibers, and 3D Graphics were applied to explore the surface morphology of fibers. FE-SEM and TEM were used to explore the morphology and diameter of nanofibers and hollow nanofiber. The excitation and emission spectra explored by PL. Finally, XRD was used for identified crystallization of ceramic nanofibers. Using electrospinning technique followed by subsequent heat treatment, we have successfully prepared silicon-base oxide nanofibers with hollow structure. Thus, the microstructure and morphology of electrostatic spinning silicon-base oxide hollow nanofibers were explored. Major characteristics of the nanofiber in terms of crystalline, optical properties and crystal structure were identified.

Keywords: electrospinning, single-nozzle, hollow, nanofibers

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Authors: Pratibha, Jyoti Kori

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Particles in industry, harvesting, coal mines, etc. may not necessarily be spherical in shape. In general, it is difficult to find perfectly spherical particle. The prediction of movement and deposition of non spherical particle in distinct airway generation is much more difficult as compared to spherical particles. Moreover, there is extensive inflexibility in deposition between ducts of a particular generation and inside every alveolar duct since particle concentrations can be much bigger than the mean acinar concentration. Consequently, a large number of particles fail to be exhaled during expiration. This study presents a mathematical model for the movement and deposition of those non-spherical particles by using particle aspect ratio and shape factor. We analyse the pulsatile behavior underneath sinusoidal wall oscillation due to periodic breathing condition through a non-Darcian porous medium or inside pulmonary region. Since the fluid is viscous and Newtonian, the generalized Navier-Stokes equation in two-dimensional coordinate system (r, z) is used with boundary-layer theory. Results are obtained for various values of Reynolds number, Womersley number, Forchsheimer number, particle aspect ratio and shape factor. Numerical computation is done by using finite difference scheme for very fine mesh in MATLAB. It is found that the overall air velocity is significantly increased by changes in aerodynamic diameter, aspect ratio, alveoli size, Reynolds number and the pulse rate; while velocity is decreased by increasing Forchheimer number.

Keywords: deposition, interstitial lung diseases, non-Darcian medium, numerical simulation, shape factor

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Authors: Uzma Saqib, Mirza S. Baig

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Myeloid differentiation primary response protein 88 (MYD88) has long been considered a central player in the inflammatory pathway. Recent studies clearly suggest that it is an important therapeutic target in inflammation. On the other hand, a recent study on the interaction between the orphan nuclear receptor (Nur77) and p38α, leading to increased lipopolysaccharide-induced hyperinflammatory response, suggests this binary complex as a therapeutic target. In this study, we have designed inhibitors that can inhibit both MYD88 and Nur77 at the same time. Since both MYD88 and Nur77 are an integral part of the pathways involving lipopolysaccharide-induced activation of NF-κB-mediated inflammation, we tried to target both proteins with the same library in order to retrieve compounds having dual inhibitory properties. To perform this, we developed a homodimeric model of MYD88 and, along with the crystal structure of Nur77, screened a virtual library of compounds from the traditional Chinese medicine database containing ~61,000 compounds. We analyzed the resulting hits for their efficacy for dual binding and probed them for developing a common pharmacophore model that could be used as a prototype to screen compound libraries as well as to guide combinatorial library design to search for ideal dual-target inhibitors. Thus, our study explores the identification of novel leads having dual inhibiting effects due to binding to both MYD88 and Nur77 targets.

Keywords: drug design, Nur77, MYD88, inflammation

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Authors: Mohammadreza Nezamirad, Sepideh Amirahmadian, Nasim Sabetpour, Azadeh Yazdi, Amirmasoud Hamedi

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Cavitation inside diesel injector nozzle is investigated using Reynolds-Stress-Navier Stokes equations. Schnerr-Sauer cavitation model is used for modeling cavitation inside diesel injector nozzle. The carrying fluid utilized in the current study is diesel fuel. The flow is verified at the beginning by comparing with the previous experimental data, and it was found that K-Epsilon turbulent model could lead to a better accuracy comparing to K-Omega turbulent model. Moreover, the mass flow rate obtained numerically is compared with the experimental value, and the discrepancy was found to be less than 5 percent which shows the accuracy of the current results. Finally, a real-size four-hole nozzle is investigated, and the flow inside it is visualized based on velocity profile, discharge coefficient, and cavitation number. It was found that the mesh density could be reduced significantly by utilizing periodic boundary conditions. Velocity contour at the mid nozzle showed that the maximum value of velocity occurs at the end of the needle before entering the orifice area. Last but not least, at the same boundary conditions, when different needle heights were utilized, it was found that as needle height increases with an increase in cavitation number, discharge coefficient increases, while the mentioned increases are more tangible at smaller values of needle heights.

Keywords: cavitation, diesel fuel, CFD, real size nozzle, mass flow rate

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Authors: Naila Sher, Mushtaq Ahmed, Nadia Mushtaq, Rahmat Ali Khan

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In cancer therapy, nanoparticles (NPs) shall be applied possibly by inoculation in the veins of humans. This action will connect them with white (WBCs) and red blood cells (RBCs) in the bloodstream before they reach their main targeted cancer cells. However, possible effects of silver, gold, and silver/gold bimetallic NPs (Ag, Au, and Ag/Au BNPs) on baby hamster kidney-21 (BHK-21) cells were studied by MTT assay. Here, Ag, Au, and their Ag/Au BNPs (bimetallic nanoparticles) were synthesized by using Hippeastrum hybridum (HH) extract. These NPs were characterized by UV-visible spectroscopy, FT-IR, XRD, and EDX, and SEM analysis. XRD analysis conferring the crystal structure with an average size of 13.3, 10.72, and 8.34nm of Ag, Au, and Ag/Au BNPs, respectively. SEM showed that Ag, Au, and Ag/Au BNPs had irregular morphologies, with nano measures calculated sizes of 40, 30, and 20 nm respectively. EDX spectrometers confirmed the presence of elemental Ag signal of the AgNPs with 22.75%, Au signal of the AuNPs with 48.08%, Ag signal with 12%, and Au signal with 38.26% of the Ag/Au BNPs. The BHK-21cells were incubated in the existence of doxorubicin, plant extract, Ag, Au, and Ag/Au BNPs. The cytotoxic effects could be observed in a dose-dependent mode; doxorubicin and Ag/Au BNPs were more toxic than plant extract, Ag, and Au NPs. It is demonstrated that NPs interact with BHK-21cells and significantly reduce cell viability in a concentration-dependent manner. However, to reduce the potential threats of NPs further studies are recommended.

Keywords: hippeastrum hybridum, nanoparticle, BHK-21cells

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Authors: Vemula Amalakrishna, S. Pushpavanam

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Change and motion characterize and persistently reshape the world around us, on scales from molecular to global. The subtle interplay between change (Reaction) and motion (Diffusion) gives rise to an astonishing intricate spatial or temporal pattern. These pattern formation in nature has been intellectually appealing for many scientists since antiquity. Periodic precipitation patterns, also known as Liesegang patterns (LP), are one of the stimulating examples of such self-assembling reaction-diffusion (RD) systems. LP formation has a great potential in micro and nanotechnology. So far, the research on LPs has been concentrated mostly on how these patterns are forming, retrieving information to build a universal mathematical model for them. Researchers have developed various theoretical models to comprehensively construct the geometrical diversity of LPs. To the best of our knowledge, simulation studies of LPs assume an arbitrary value of RD parameters to explain experimental observation qualitatively. In this work, existing models were studied to understand the mechanism behind this phenomenon and challenges pertaining to models were understood and explained. These models are not computationally effective due to the presence of discontinuous precipitation rate in RD equations. To overcome the computational challenges, smoothened Heaviside functions have been introduced, which downsizes the computational time as well. Experiments were performed using a conventional LP system (AgNO₃-K₂Cr₂O₇) to understand the effects of different gels and temperatures on formed LPs. The model is extended for real parameter values to compare the simulated results with experimental data for both 1-D (Cartesian test tubes) and 2-D(cylindrical and Petri dish).

Keywords: reaction-diffusion, spatio-temporal patterns, nucleation and growth, supersaturation

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Authors: Mulugeta Gurum Gerechal

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Nowadays, the photocatalytic mechanism of water purification using nanoparticles has gained wider acceptance. For this purpose, the Crystal form of N- TiO₂ and Ag-TiO₂ was prepared from TiCl₄, Urea, NH₄OH and AgNO₃ by sol-gel method and simple solid phase reaction followed by calcination at a temperature of 400 °C for 4h at each. The synthesized photocatalysts were characterized using XRD, SEM and UV-visible diffuse reflectance spectra. In the experiment, it was found that the absorption edge of N-TiO₂ was a well efficient shift to visible light as compared to Ag-TiO₂. The XRD diffraction makes the particle size of N-TiO₂ smaller than Ag-TiO₂. The effect of catalyst loading and the effect of temperature on the photocatalytic efficiency of the prepared samples was tested using methylene blue as a target pollutant. The photocatalytic degradation efficiency of the catalysts for methylene blue was increased from 57.05 to 96.02% under solar radiation as the amount of the catalyst increased from 0.15 to 0.45 gram for N-TiO₂. Similarly, photocatalytic degradation of methylene blue was increased from 40.32 to 81.21% as the amount of Ag-TiO₂ increased from 0.05g to 0.1g. In addition, the photocatalytic degradation efficiency of the catalysts for the removal of methylene blue was increased from 58.00 to 98.00 and 47.00 to 81.21 % under solar radiation as the calcination temperature of the catalyst increased from 300 to 500 for N-TiO₂ for Ag-TiO₂ 300 to 4000C. However, a further increase in catalyst loading and calcination temperature was found to decrease the degradation efficiency.

Keywords: photocatalysis, degradation, nanoparticles, catalyst loading, calcination and methylene blue

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Authors: Smah Almotiri

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One of the most common fields of natural language processing (NLP) is sentimental analysis. The inferred feeling in the text can be successfully mined for various events using sentiment analysis. Twitter is viewed as a reliable data point for sentimental analytics studies since people are using social media to receive and exchange different types of data on a broad scale during the COVID-19 epidemic. The processing of such data may aid in making critical decisions on how to keep the situation under control. The aim of this research is to look at how sentimental states differed in a single geographic region during the lockdown at two different times.1162 tweets were analyzed related to the COVID-19 pandemic lockdown using keywords hashtags (lockdown, COVID-19) for the first sample tweets were from March 23, 2020, until April 23, 2020, and the second sample for the following year was from March 1, 2020, until April 4, 2020. Natural language processing (NLP), which is a form of Artificial intelligence, was used for this research to calculate the sentiment value of all of the tweets by using AFINN Lexicon sentiment analysis method. The findings revealed that the sentimental condition in both different times during the region's lockdown was positive in the samples of this study, which are unique to the specific geographical area of New Zealand. This research suggests applying machine learning sentimental methods such as Crystal Feel and extending the size of the sample tweet by using multiple tweets over a longer period of time.

Keywords: sentiment analysis, Twitter analysis, lockdown, Covid-19, AFINN, NodeJS

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Authors: Aqsa Ali, Aleem Mushtaq, Attaullah Memon, Monna

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In this paper, we present a low cost design for a smart glove that can perform sign language recognition to assist the speech impaired people. Specifically, we have designed and developed an Assistive Hand Gesture Interpreter that recognizes hand movements relevant to the American Sign Language (ASL) and translates them into text for display on a Thin-Film-Transistor Liquid Crystal Display (TFT LCD) screen as well as synthetic speech. Linear Bayes Classifiers and Multilayer Neural Networks have been used to classify 11 feature vectors obtained from the sensors on the glove into one of the 27 ASL alphabets and a predefined gesture for space. Three types of features are used; bending using six bend sensors, orientation in three dimensions using accelerometers and contacts at vital points using contact sensors. To gauge the performance of the presented design, the training database was prepared using five volunteers. The accuracy of the current version on the prepared dataset was found to be up to 99.3% for target user. The solution combines electronics, e-textile technology, sensor technology, embedded system and machine learning techniques to build a low cost wearable glove that is scrupulous, elegant and portable.

Keywords: American sign language, assistive hand gesture interpreter, human-machine interface, machine learning, sensing glove

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Authors: G. Nyongombe, Guy L. Kabongo, B. M. Mothudi, M. S. Dhlamini

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A series of Transition Metals Oxides (TMOs) doped graphene were synthesized and successfully used as supercapacitor electrode materials. The as-synthesized materials exhibited exceptional electrochemical properties owing to the combined properties of its constituents; high surface area and good conductivity were achieved. Several analytical characterization techniques were employed to investigate the morphology, crystal structure atomic arrangement and elemental chemical state in the materials for which scanning electron microscopy (SEM), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) were conducted, respectively. Moreover, the electrochemical properties of the as-synthesized materials were examined by performing cyclic voltammetry (CV), galvanostatic charge-discharge (GCD) and electrochemical impedance spectroscopy (EIS) measurements. Furthermore, the effect of doping concentration on the interlayer distance of the graphene materials and the charge transfer resistance are investigated and correlated to the exceptional current density which was multiplied by a factor of ~80 after TMOs doping in graphene. Finally, the resulting high capacitance obtained confirms the contribution of grapheme exceptional electronic conductivity and large surface area on the electrode materials. Such good-performing electrode materials are highly promising for supercapacitors and other energy storage devices.

Keywords: energy density, graphene, supercapacitors, TMOs

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Authors: Akeel Noori Almulla Hwaish

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Architectural design is influenced by the actual thermal behaviour of building components, and this in turn depends not only on their steady and periodic thermal characteristics, but also on exposure effects, orientation, surface colour, and climatic fluctuations at the given location. Design data and environmental parameters should be produced in an accurate way for specified locations, so that architects and engineers can confidently apply them in their design calculations that enable precise evaluation of the influence of various parameters relating to each component of the envelope, which indicates overall thermal performance of building. The present paper will be carried out with an objective of thermal behaviour assessment and characteristics of the opaque and transparent parts of one of the very unique components used as a symbolic distinguished element of building envelope, its thermal behaviour under the impact of solar temperatures, and its role in heat exchange related to a specific U-value of specified construction materials alternatives. The research method will consider the specified Hot-Dry weather and new mosque in Baghdad, Iraq as a case study. Also, data will be presented in light of the criteria of indoor thermal comfort in terms of design parameters and thermal assessment for a“model dome”. Design alternatives and considerations of energy conservation, will be discussed as well using comparative computer simulations. Findings will be incorporated to outline the conclusions clarifying the important role of the dome in heat exchange of the whole building envelope for approaching an indoor thermal comfort level and further research in the future.

Keywords: building envelope, sustainable design, dome impact, hot-climates, heat exchange

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Authors: Tesfay Gebremichael Reda

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Nanoparticle technology is fast progressing and is being employed in innumerable medical applications. At this time, the public's health is seriously threatened by the rise of bacterial strains resistant to several medications. Metal nanoparticles are a potential alternate approach for tackling this global concern, and this is the main focus of this study. The citrate precursor sol-gel synthesis method was used to synthesize the, Niₓ Co(₁-ₓ) Fe₂ O₄, (where x = 0.0:0.2:1.0) nanoparticle. XRD identified the development of the cubic crystal structure to have a preferential orientation along (311), and the average particle size was found to be 29-38 nm. The average crystallizes assessed with ImageJ software and origin 22 of the SEM are nearly identical to the XRD results. In the created NCF NPs, the FT-IR spectroscopy reveals structural examinations and the redistribution of cations between octahedral (505-428 cm-1) and tetrahedral (653-603 cm-1) locales. Finally, the decrease of coercive fields HC, 2384 Oe to 241.93 Oe replacement of Co²+ cation with Ni²+. Band gap energy rises as Ni concentration increases, which may be attributed to the fact that the ionic radii of Ni²+ ions are smaller than that of Co²+ ions, which results in a strong electrostatic interaction. On the contrary, except at x = 0.4, the dielectric constant decreases as the nickel concentration increases. According to the findings of this research work, nanoparticles composed of Ni₀.₄ Co₀.₄ Fe₂ O₄ have demonstrated a promising value against S. aureus and E. coli, and it suggests a proposed model for their potential use as a new source of antibacterial agents.

Keywords: antimicrobial, band gap, citrate precursor, dielectric, nanoparticle

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Authors: Jocelyn B. Barbosa, Angeli L. Magbaril, Mariel T. Sabanal, John Paul T. Galario, Mikka P. Baldovino

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The use of technology has become ubiquitous in different areas of business today. With the advent of digital imaging and database technology, business owners have been motivated to integrate technology to their business operation ranging from small, medium to large enterprises. Technology has been found to have brought many benefits that can make a business grow. Hog or swine raising, for example, is a very popular enterprise in the Philippines, whose challenges in production monitoring can be addressed through technology integration. Swine production monitoring can become a tedious task as the enterprise goes larger. Specifically, problems like delayed and inconsistent reports are most likely to happen if counting of swine per pen of which building is done manually. In this study, we present iCount, which aims to ensure efficient swine detection and counting that hastens the swine production monitoring task. We develop a system that automatically detects and counts swine based on Sobel filter and ellipse fitting model, given the still photos of the group of swine captured in a pen. We improve the Sobel filter detection result through 8-neigbhorhood rule implementation. Ellipse fitting technique is then employed for proper swine detection. Furthermore, the system can generate periodic production reports and can identify the specific consumables to be served to the swine according to schedules. Experiments reveal that our algorithm provides an efficient way for detecting swine, thereby providing a significant amount of accuracy in production monitoring.

Keywords: automatic swine counting, swine detection, swine production monitoring, ellipse fitting model, sobel filter

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Authors: Veronique Jubera, Guillaume Salek, Manuel Gaudon, Alain Garcia, Alain Demourgues

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Luminescence of transition metal and rare earth elements cover ultraviolet to far infrared wavelengths. Applications of phosphors are numerous. One can cite lighting, sensing, laser, energy, medical or military applications. But regarding each domain, specific criteria are required and they can be achieved with a strong control of the chemical composition. Emission of doped materials can be tailored with modifications of the local environment of the cations. For instance, the increase of the crystal field effect shifts the divalent manganese radiative transitions from the green to the red color. External factor as heat-treatment can induce changes of the doping element location or modify the unit cell crystalline symmetry. By controlling carefully the synthesis route, it is possible to initiate emission shift and to establish the thermal history of a compound. We propose to demonstrate through the luminescence of divalent manganese and trivalent rare earth doped oxide, that it is possible to follow the thermal history of a material. After optimization of the synthesis route, structural and optical properties are discussed. Finally, thermal calibration graphs are successfully established on these doped compounds. This makes these materials promising probe for thermal sensing.

Keywords: emission, thermal sensing, transition metal, rare eath element

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Authors: Mladen Jankovic, Biljana Djuric, Djurdja Oljaca, Vladimir Damjanovic, Radislav Filipovic, Zoran Obrenovic

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One of the key characteristics of zeolites with ZSM-5 crystalline form is the possibility of synthesis in a wide range of molar ratios, from the relatively low ratio of about 20 to highly silicate forms with a Si/Al ratio over 1000. For industrial production and commercial use of this type of zeolite, it is very important to know the influence of the molar Si/Al ratio on the characteristics of zeolite powders. In this paper, the influence of the Si/Al ratio on the characteristics of H-ZSM-5 zeolites synthesized in the presence of tetrapropylammonium bromide is questioned, including the possibility of conversion to the H-form using different acids. The quality of the samples is characterized in terms of crystallinity, chemical composition, morphology, granulometry, specific surface area (BET), pore size and acidity. XRD, FT-IR, EDX, ICP, SEM and TPD instrumental techniques were used to characterize the samples. In most of the performed syntheses, zeolite has been obtained with very good properties. It was shown that the examined conditions have a significant influence on the characteristics of the synthesized powders. The different chemical composition of the starting mixture, ie. the Si/Al ratio, has a very significant influence on the crystal structure of the synthesized powders, and thus on the other tested characteristics. It has been observed that optimal ion exchange results for powders of different Si/Al ratios are achieved by using different acids. Also, the dependence of the specific surface on the concentration of H+ or Na+ ions was confirmed.

Keywords: Characterisation, H-ZSM-5, molar ratio, synthesis, tetrapropylammonium bromide

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Authors: Moustafa Shawkey, Ahmed G. El-Deen, H. M. Mahmoud, M. M. Rashad

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Piezoelectric based cement nanocomposite is a promising technology for generating an electric charge upon mechanical stress of concrete structure. Moreover, piezoelectric nanomaterials play a vital role for providing accurate system of structural health monitoring (SHM) of the concrete structure. In light of increasing awareness of environmental protection and energy crises, generating renewable and green energy form cement based on piezoelectric nanomaterials attracts the attention of the researchers. Herein, we introduce a facial synthesis for bismuth ferrite nanoparticles (BiFeO3 NPs) as piezoelectric nanomaterial via sol gel strategy. The fabricated piezoelectric nanoparticles are uniformly distributed to cement-based nanomaterials with different ratios. The morphological shape was characterized by field emission scanning electron microscopy (FESEM) and high-resolution transmission electron microscopy (HR-TEM) as well as the crystal structure has been confirmed using X-ray diffraction (XRD). The ferroelectric and magnetic behaviours of BiFeO3 NPs have been investigated. Then, dielectric constant for the prepared cement samples nanocomposites (εr) is calculated. Intercalating BiFeO3 NPs into cement materials achieved remarkable results as piezoelectric cement materials, distinct enhancement in ferroelectric and magnetic properties. Overall, this present study introduces an effective approach to improve the electrical properties based cement applications.

Keywords: piezoelectric nanomaterials, cement technology, bismuth ferrite nanoparticles, dielectric

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Authors: M. D. Levi, Netanel Shpigel, Sergey Sigalov, Gregory Salitra, Leonid Daikhin, Doron Aurbach

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We have developed an in-situ method for tracking ions adsorption into composite nanoporous carbon electrodes based on quartz-crystal microbalance (QCM). In these first papers QCM was used as a simple gravimetric probe of compositional changes in carbon porous composite electrodes during their charging since variation of the electrode potential did not change significantly width of the resonance. In contrast, when we passed from nanoporous carbons to a composite Li-ion battery material such as LiFePO4 olivine, the change in the resonance width was comparable with change of the resonance frequency (polymeric binder PVdF was shown to be completely rigid when used in aqueous solutions). We have provided a quantitative hydrodynamic admittance model of ion-insertion processes into electrode host accompanied by intercalation-induced dimensional changes of electrode particles, and hence the entire electrode coating. The change in electrode deformation and the related porosity modify hydrodynamic solid-liquid interactions tracked by QCM with dissipation monitoring. Using admittance modeling, we are able to evaluate the changes of effective thickness and permeability/porosity of composite electrode caused by applied potential and as a function of cycle number. This unique non-destructive technique may have great advantage in early diagnostics of cycling life durability of batteries and supercapacitors.

Keywords: Li-ion batteries, particles deformations, QCM-D, viscoelasticity

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Authors: Javier Varillas, Jorge Alcalá

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We investigate dislocation avalanche phenomena in face-centered cubic (FCC) and body-centered cubic (BCC) crystals using massive, large-scale molecular dynamics (MD) simulations. The analysis is focused on the intermittent development of dense dislocation arrangements subjected to uniaxial tensile straining under displacement control. We employ a novel computational scheme that allows us to inject an entangled dislocation structure in periodic MD domains. We assess the emission of plastic bursts (or dislocation avalanches) in terms of the sharp stress drops detected in the stress-strain curve. The plastic activity corresponds to the sporadic operation of specific dislocation glide processes exhibiting quiescent periods between successive avalanche events. We find that the plastic intermittences in our simulations do not overlap in time under sufficiently low strain rates as dissipation operates faster than driving, where the dense dislocation networks evolve through the emission of dislocation avalanche events whose carried slip adheres to self-organized power-law distributions. These findings enable the extension of the slip distributions obtained from strict displacement-controlled micropillar compression experiments towards smaller values of slip size. Our results furnish further understanding upon the development of entangled dislocation networks in metal plasticity, including specific mechanisms of dislocation propagation and annihilation, along with the evolution of specific dislocation populations through dislocation density analyses.

Keywords: dislocations, intermittent plasticity, molecular dynamics, slip distributions

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Authors: Guanlin Wu, Jiajia Yao, Fang Liu, Junshuai Xue, Jincheng Zhang, Yue Hao

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Owing to the excellent thermal conductivity and ultra-wide bandgap, Aluminum nitride (AlN)/Gallium nitride (GaN) is a highly promising material to achieve high breakdown voltage and output power devices among III-nitrides. In this study, we explore the growth and characterization of polarization-induced AlN/GaN heterostructures using plasma-assisted molecular beam epitaxy (PA-MBE) on AlN-on-sapphire templates. To improve the crystal quality and demonstrate the effectiveness of the PA-MBE approach, a thick AlN buffer of 180 nm was first grown on the AlN-on sapphire template. This buffer acts as a back-barrier to enhance the breakdown characteristic and isolate leakage paths that exist in the interface between the AlN epilayer and the AlN template. A root-mean-square roughness of 0.2 nm over a scanned area of 2×2 µm2 was measured by atomic force microscopy (AFM), and the full-width at half-maximum of (002) and (102) planes on the X-ray rocking curve was 101 and 206 arcsec, respectively, using by high-resolution X-ray diffraction (HR-XRD). The electron mobility of 443 cm2/Vs with a carrier concentration of 2.50×1013 cm-2 at room temperature was achieved in the AlN/GaN heterostructures by using a polarization-induced GaN channel. The low depletion capacitance of 15 pF is resolved by the capacitance-voltage. These results indicate that the polarization-induced AlN/GaN heterostructures have great potential for next-generation high-temperature, high-frequency, and high-power electronics.

Keywords: AlN, GaN, MBE, heterostructures

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Authors: Wen-Shyong Tzou, Chih-Ching Huang, Chin-Hwa Hu, Ying-Tsang Lo, Tun-Wen Pai, Chia-Yin Chiang, Chung-Hao Li, Hong-Jyuan Jian

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Plasmin plays an important role in the human circulatory system owing to its catalytic ability of fibrinolysis. The immediate injection of plasmin in patients of strokes has intrigued many scientists to design vectors that can transport plasmin to the desired location in human body. Here we predict the structure of human plasmin and investigate the interaction of plasmin with the gold-nanoparticle. Because the crystal structure of plasminogen has been solved, we deleted N-terminal domain (Pan-apple domain) of plasminogen and generate a mimic of the active form of this enzyme (plasmin). We conducted a simulated annealing process on plasmin and discovered a very large conformation occurs. Kringle domains 1, 4 and 5 had been observed to leave its original location relative to the main body of the enzyme and the original doughnut shape of this enzyme has been transformed to a V-shaped by opening its two arms. This observation of conformational change is consistent with the experimental results of neutron scattering and centrifugation. We subsequently docked the plasmin on the simulated gold surface to predict their interaction. The V-shaped plasmin could utilize its Kringle domain and catalytic domain to contact the gold surface. Our findings not only reveal the flexibility of plasmin structure but also provide a guide for the design of a plasmin-gold nanoparticle.

Keywords: docking, gold nanoparticle, molecular simulation, plasmin

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Authors: Alparslan A. Balta, Hilmi Yurdakul, Orkun Tunckan, Servet Turan, Arife Yurdakul

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A silicon oxynitride (Si2N2O), the mineralogical name is “Sinoite”, reveals the outstanding physical, mechanical and thermal properties, e.g., good oxidation resistance at high temperatures, high fracture toughness with rod shape, high hardness, low theoretical density, good thermal shock resistance by low thermal expansion coefficient and high thermal conductivity. In addition, the orthorhombic crystal structure of Si2N2O allows accommodating the rare earth (RE) element atoms along the “c” axis due to existing large structural interstitial sites. Here, 0.02 to 0.12 wt. % Nd3+ doped Si2N2O samples were successfully synthesized by spark plasma sintering (SPS) method at 30MPa pressure and 1650oC temperature. Li2O was also utilized as a sintering additive to take advantage of low eutectic point during synthesizing. The specimens were characterized in detail by scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD) and cathodoluminescence (CL) in SEM and photoluminescence (PL) spectroscopy. Based on the overall results, the Si2N2O phase was obtained above 90% by the SPS route. Furthermore, Nd3+: Si2N2O samples showed a very broad intense emission peak between 400-700 nm, which corresponds to white color. Therefore, this material can be considered as a promising candidate for white light-emitting diodes (WLEDs) purposes. This study was supported by TUBITAK under project number 217M667.

Keywords: neodymium, oxynitride, Si₂N₂O, WLEDs

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Authors: K. Saravanan, K. A.Rameshkumar, P. Maadeswaran

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The depletion of fossil resources and the rise in global temperatures are two of the most important concerns we confront today. There are numerous renewable energy sources like solar power, tidal power, wind energy, radiant energy, hydroelectricity, geothermal energy, and biomass available to generate the needed energy demand. Engineers and scientists around the world are facing a massive barrier in the development of storage technologies for the energy developed from renewable energy sources. The development of electrochemical capacitors as a future energy storage technology is at the forefront of current research and development. This is due to the fact that the electrochemical capacitors have a significantly higher energy density, a faster charging-discharging rate, and a longer life span than capacitors, and they also have a higher power density than batteries, making them superior to both. In this research, electrochemical capacitors using the Nd2O3/Mn3O4/ N-rGO electrode material is chosen since the of hexagonal and tetragonal crystal structures of Nd2O3 and Mn3O4 and also has cycling stability of 68% over a long time at 50mVs-1 and a high coulombic efficiency of 99.64% at 5 Ag-1. This approach may also be used to create novel electrode materials with improved electrochemical and cyclic stability for high-performance supercapacitors.

Keywords: Nd2O3/Mn3O4/N-rGO, nanocomposites, hydrothermal method, electrode material, specific capacitance, use of supercapacitors

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Authors: Kohtaroh Miyamoto

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As enterprise computing becomes more and more complex, the costs and technical challenges of IT system maintenance and support are increasing rapidly. One popular approach to managing IT system maintenance is to prepare and use an FAQ (Frequently Asked Questions) system to manage and reuse systems knowledge. Such an FAQ system can help reduce the resolution time for each service incident ticket. However, there is a major problem where over time the knowledge in such FAQs tends to become outdated. Much of the knowledge captured in the FAQ requires periodic updates in response to new insights or new trends in the problems addressed in order to maintain its usefulness for problem resolution. These updates require a systematic approach to define the exact portion of the FAQ and its content. Therefore, we are working on a novel method to hierarchically structure the FAQ and automate the updates of its structure and content. We use structured information and the unstructured text information with the timelines of the information in the service incident tickets. We cluster the tickets by structured category information, by keywords, and by keyword modifiers for the unstructured text information. We also calculate an urgency score based on trends, resolution times, and priorities. We carefully studied the tickets of one of our projects over a 2.5-year time period. After the first 6 months, we started to create FAQs and confirmed they improved the resolution times. We continued observing over the next 2 years to assess the ongoing effectiveness of our method for the automatic FAQ updates. We improved the ratio of tickets covered by the FAQ from 32.3% to 68.9% during this time. Also, the average time reduction of ticket resolution was between 31.6% and 43.9%. Subjective analysis showed more than 75% reported that the FAQ system was useful in reducing ticket resolution times.

Keywords: FAQ system, resolution time, service incident tickets, IT system maintenance

Procedia PDF Downloads 334

Authors: Sakina Fatima, Joseph-Patrick W. E. Clarke, Patricia A. Thibault, Subha Kalyaanamoorthy, Michael Levin, Aravindhan Ganesan

Abstract:

Heteronuclear ribonucleoprotein (hnRNPA1 or A1) is associated with the pathology of different diseases, including neurological disorders and cancers. In particular, the aggregation and dysfunction of A1 have been identified as a critical driver for neurodegeneration (NDG) in Multiple Sclerosis (MS). Structurally, A1 includes a low-complexity domain (LCD) and two RNA-recognition motifs (RRMs), and their interdomain coordination may play a crucial role in A1 aggregation. Previous studies propose that RNA-inhibitors or nucleoside analogs that bind to RRMs can potentially prevent A1 self-association. Therefore, molecular-level understanding of the structures, dynamics, and nucleotide interactions with A1 RRMs can be useful for developing therapeutics for NDG in MS. In this work, a combination of computational modelling and biochemical experiments were employed to analyze a set of RNA-A1 RRM complexes. Initially, the atomistic models of RNA-RRM complexes were constructed by modifying known crystal structures (e.g., PDBs: 4YOE and 5MPG), and through molecular docking calculations. The complexes were optimized using molecular dynamics simulations (200-400 ns), and their binding free energies were computed. The binding affinities of the selected complexes were validated using a thermal shift assay. Further, the most important molecular interactions that contributed to the overall stability of the RNA-A1 RRM complexes were deduced. The results highlight that adenine and guanine are the most suitable nucleotides for high-affinity binding with A1. These insights will be useful in the rational design of nucleotide-analogs for targeting A1 RRMs.

Keywords: hnRNPA1, molecular docking, molecular dynamics, RNA-binding proteins

Procedia PDF Downloads 113

Authors: S. Arabnejad, D. W. C. Cheong, H. Chaobin, V. P. W. Shim

Abstract:

Debonding is the one of the fundamental damage mechanisms in particle field composites. This phenomenon gains more importance in nano composites because of the extensive interfacial region present in these materials. Understanding the debonding mechanism accurately, can help in understanding and predicting the response of nano composites as the interface deteriorates. The small length scale of the phenomenon makes the experimental characterization complicated and the results of it, far from real physical behavior. In this study the damage process in nylon-6/silica interface is examined through Molecular Dynamics (MD) modeling and simulations. The silica has been modeled with three forms of surfaces – without any surface treatment, with the surface treatment of 3-aminopropyltriethoxysilane (APTES) and with Hexamethyldisilazane (HMDZ) surface treatment. The APTES surface modification used to create functional groups on the silica surface, reacts and form covalent bonds with nylon 6 chains while the HMDZ surface treatment only interacts with both particle and polymer by non-bond interaction. The MD model in this study uses a PCFF force field. The atomic model is generated in a periodic box with a layer of vacuum on top of the polymer layer. This layer of vacuum is large enough that assures us from not having any interaction between particle and substrate after debonding. Results show that each of these three models show a different traction separation behavior. However, all of them show an almost bilinear traction separation behavior. The study also reveals a strong correlation between the length of APTES surface treatment and the cohesive strength of the interface.

Keywords: debonding, surface treatment, cohesive response, separation behaviour

Procedia PDF Downloads 454

Authors: Tayyaba Ghani, Mazhar Mehmood, Mohammad Mujahid

Abstract:

TiO₂ nanotubes are receiving immense attraction in the field of dye-sensitized solar cells due to their well-defined nanostructures, efficient electron transport and large surface area as compared to other one dimensional structures. In the present work, we have investigated the influence of temperature on the morphology of anodically produced self-organized Titanium oxide nanotubes (TiNTs). TiNTs are synthesized by two-step anodization method in an ethylene glycol based electrolytes containing ammonium fluoride. Experiments are performed at constant anodization voltage for two hours. An investigation by the SEM images reveals that if the temperature is kept constant during the anodizing experiment, variation in the average tube diameter is significantly reduced. However, if the temperature is not controlled then due to the exothermic nature of reactions for the formation of TiNTs, the temperature of electrolyte keep on increasing. This variation in electrolyte bath temperature introduced strong variations in tube diameter (20 nm to 160 nm) along the length of tubes. Current profiles, recorded during the anodization experiment, predict the effect of constant and varying experimental temperatures as well. In both cases, XRD results show the complete anatase crystal structure of nanotube upon annealing at 450 °C. Present work highlights the importance of constant temperature during the anodization experiments in order to develop an ordered array of nanotubes with a uniform tube diameter.

Keywords: anodization, ordering, temperature, TiO₂ nanotubes

Procedia PDF Downloads 167

Authors: Yuri Boiko, Iluju Kiringa, Tet Yeap

Abstract:

We use modeling and simulation tools, to introduce a novel bias injection attack, named the ’Induced Pulsation Attack’, which targets Cyber Physical Systems with closed-loop controlled Brushless DC (BLDC) motor and Kalman filter driver in the feedback loop. This attack involves engaging a linear function with a constant gradient to distort the coefficient of the injected bias, which falsifies the Kalman filter estimates of the rotor’s angular speed. As a result, this manipulation interaction inside the control system causes periodic pulsations in a form of asymmetric sine wave of both current and voltage in the circuit windings, with a high magnitude. It is shown that by varying the gradient of linear function, one can control both the frequency and structure of the induced pulsations. It is also demonstrated that terminating the attack at any point leads to additional compensating effort from the controller to restore the speed to its equilibrium value. This compensation effort produces an exponentially decaying wave, which we call the ’attack withdrawal syndrome’ wave. The conditions for maximizing or minimizing the impact of the attack withdrawal syndrome are determined. Linking the termination of the attack to the end of the full period of the induced pulsation wave has been shown to nullify the attack withdrawal syndrome wave, thereby improving the attack’s covertness.

Keywords: cyber-attack, induced pulsation, bias injection, Kalman filter, BLDC motor, control system, closed loop, P- controller, PID-controller, saw-function, cyber-physical system

Procedia PDF Downloads 65

Authors: Hati̇ce Bi̇rtane, Asli Beyler Çi̇ği̇l, Memet Vezi̇r Kahraman

Abstract:

Polyimide (PI) is one of the most important super-engineering materials because of its mechanical properties and its thermal stability. Electronic industry is the typical extensive applications of polyimides including interlayer insulation films, buffer coating, films, alpha-ray shielding films, and alignment films for liquid crystal displays. The mechanical and thermal properties of polymers are generally improved by the addition of inorganic additives. The challenges in this area of high-performance organic/inorganic hybrid materials are to obtain significant improvements in the interfacial adhesion between the polymer matrix and the reinforcing material since the organic matrix is relatively incompatible with the inorganic phase. In this study, modified nanodiamond was prepared from the reaction of nanodiamond and (3-Mercaptopropyl)trimethoxysilane. Poly(amic acid) was prepared from the reaction of 3,3',4,4'-Benzophenonetetracarboxylic dianhydride (BTDA) and 4,4'-Oxydianiline (ODA). Polyimide/modified nanodiamond hybrids were prepared by blending of poly(amic acid) and organically modified nanodiamond. The morphology of the Polyimide/ modified nanodiamond hybrids was characterized by scanning electron microscopy (SEM). Chemical structure of polyimide and Polyimide/modified nanodiamond hybrids was characterized by FTIR. FTIR results showed that the Polyimide/modified nanodiamond hybrids were successfully prepared. A thermal property of the Polyimide/modified nanodiamond hybrids was characterized by thermogravimetric analysis (TGA).

Keywords: hybrid materials, nanodiamond, polyimide, polymer

Procedia PDF Downloads 239

Authors: Sara Taghdisi, M. Mirmohammadi, M. Mokhtarian

Abstract:

In 2013, the World Health Organization announced the cases of Cutaneous leishmaniasis infection in Iran between 69,000 to 113,000. The most common chemical drugs for Cutaneous leishmaniasis treatment are sodium stibogluconate, and meglumine antimonate, which not only have relatively many side effects, but also some species of the Leishmania genus have become resistant to them .The most prominent compound existing in different parts of the cotton plant is a yellow polyphenol called Gossypol. Gossypol is an extremely valuable compound and has anti-cancer properties. In the current project, Gossypol was extracted with a liquid-liquid extraction method in 120 minutes in the presence of Phosphoric acid from the cotton seed oil of Golestan beach varieties, then got crystallized in darkness using Acetic acid and isolated as Gossypol Acetic acid. The efficiency of the extracted crystal was obtained at 0.12+- 1.28. the cotton plant could be efficient in the treatment of Cutaneous leishmaniasis. The extract of the green-leaf cotton boll of Jargoyeh varieties was tested as an ointment on the target group of patients suffering from Cutaneous leishmaniasis resistant to drugs esistant to drugs by our colleagues in the research team. The results showed the Pearson's correlation coefficient of 0.72 between the two variables of wound diameter and the extract use over time which indicated the positive effect of this extract on the treatment of Cutaneous leishmaniasis was resistant to drugs.

Keywords: cottonseed oil, crystallization, gossypol, green-leaf

Procedia PDF Downloads 101

Authors: Diana Serbezeanu, Ionela-Daniela Carja, Tachita Vlad-Bubulac, Sergiu Sova

Abstract:

New phosphorus-containing monomers having methoxy end functional groups were prepared from methyl 4-hydroxybenzoate and two different dichlorides with phosphorus, namely phenyl phosphonic dichloride and phenyl dichlorophosphate. The structures of the monomers were confirmed by FTIR and NMR spectroscopy. The assignments for the 1H, 13C and 31P chemical shifts are based on 1D and 2D NMR homo- and heteronuclear correlations (H,H-COSY (Correlation Spectroscopy), H,C-HMQC (Heteronuclear Multiple Quantum Correlation and H,C-HMBC (Heteronuclear Multiple Bond Correlation)) and 31P-13C couplings. The monomers exhibited good solubility in common organic solvents. Dimethyl sulfoxide was to be a good solvent to grow crystals of considerable size which were investigated by X-ray analysis. One of these two new monomers presented thermotropic liquid crystalline behaviour, as revealed by differential scanning calorimetry (DSC), polarized light microscopy (PLM) and X-ray diffraction (XRD). The transition temperature from crystal to liquid crystalline state (K→LC) was 143°C and from the LC to isotropic state (LC→I) was 167°C. Upon heating, bis(4-(methoxycarbonyl)phenyl formed fine textures, difficult to be ascribed to smectic or nematic phases. Upon cooling from the isotropic state, bis(4-(methoxycarbonyl)phenyl exhibited a mosaic-type texture. X-ray diffraction measurements at small angles (SAXS) of bis(4-(methoxycarbonyl)phenyl showed two peaks at 1.8 Å and 3.5 Å, respectively suggesting organization at supramolecular level.

Keywords: phosphorus-containing monomers, polarized light microscopy, structure investigation, thermotropic liquid crystalline properties

Procedia PDF Downloads 296