Search results for: laser energies

Authors: Po-Ting Chen, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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Classical molecular dynamics (CMD) simulations are highly efficient for material simulations but have limited accuracy. In contrast, ab initio molecular dynamics (AIMD) provides high precision by solving the Kohn–Sham equations yet requires significant computational resources, restricting the size of systems and time scales that can be simulated. To address these challenges, we employed NequIP, a machine learning model based on an E(3)-equivariant graph neural network, to accelerate molecular dynamics simulations of a 1M LiPF6 in EC/EMC (v/v 3:7) for Li battery applications. AIMD calculations were initially conducted using the Vienna Ab initio Simulation Package (VASP) to generate highly accurate atomic positions, forces, and energies. This data was then used to train the NequIP model, which efficiently learns from the provided data. NequIP achieved AIMD-level accuracy with significantly less training data. After training, NequIP was integrated into the LAMMPS software to enable molecular dynamics simulations of larger systems over longer time scales. This method overcomes the computational limitations of AIMD while improving the accuracy limitations of CMD, providing an efficient and precise computational framework. This study showcases NequIP’s applicability to electrolyte systems, particularly for simulating the dynamics of LiPF6 ionic mixtures. The results demonstrate substantial improvements in both computational efficiency and simulation accuracy, highlighting the potential of machine learning models to enhance molecular dynamics simulations.

Keywords: lithium-ion batteries, electrolyte simulation, molecular dynamics, neural network

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Authors: Sofiane Grira, Hichem Eleuch

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We explore the analytical soliton-pair solutions for unbalanced coupling between the two coherent lights and the atomic transitions in a dissipative three-level system in lambda configuration. The two allowed atomic transitions are interacting resonantly with two laser fields. For unbalanced coupling, it is possible to derive an explicit solution for non-linear differential equations describing the soliton-pair propagation in this three-level system with the same velocity. We suppose that the spontaneous emission rates from the excited state to both ground states are the same. In this work, we focus on such case where we consider the coupling between the transitions and the optical fields are unbalanced. The existence conditions for the soliton-pair propagations are determined. We will show that there are four possible configurations of the soliton-pair pulses. Two of them can be interpreted as a couple of solitons with same directions of polarization and the other two as soliton-pair with opposite directions of polarization. Due to the fact that solitons have stable shapes while propagating in the considered media, they are insensitive to noise and dispersion. Our results have potential applications in data transfer with the soliton-pair pulses, where a dissipative three-level medium could be a realistic model for the optical communication media.

Keywords: non-linear differential equations, solitons, wave propagations, optical fiber

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Authors: Ryan Brisbin, Hassan Harb, Justin Debow, Hrant Hratchian, Ryan Baxter

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Donor-Acceptor (DA) frameworks are crucial parts of any technology requiring charge transport. This type of behavior is ubiquitous across technologies from semi conductors to solar panels. Currently, most DA systems involve metallic components, but progressive research is being pursued to design fully organic DA systems to be used as both organic semi-conductors and light emitting diodes. These systems are currently comprised of conductive polymers and salts. However, little is known about the effect of various physical aspects (size, torsional angle, electron density) have on the act of reversible charge transfer. Herein, the effect of torsional angle on reductive stability in bis(imino)pyridines is analyzed using a combination of single crystal analysis and electro-chemical peak current ratios from cyclic voltammetry. The computed free energies of reduction and electron attachment points were also investigated through density functional theory and natural ionization orbital theory to gain greater understanding of the global effect torsional angles have on electron transfer in bis(imino)pyridines. Findings indicated that torsional angles are a multi-variable parameter affected by both local steric constraints and resonant electronic contributions. Local steric impacted torsional angles demonstrated a negligible effect on electrochemical reversibility, while resonant affected torsional angles were observed to significantly alter the electrochemical reversibility.

Keywords: cyclic voltammetry, bis(imino)pyridines, structure-activity relationship, torsional angles

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Authors: A. Guerrero, A. Leon, S. Munoz, M. Sandoval

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The addition of solvent to cyclic steam stimulation is done in order to reduce the solvent-vapor ratio at late stages of the process, the moment in which this relationship increases significantly. The study of the use of naphtha in addition to the cyclic steam stimulation has been mainly oriented to the effect it achieves on the incremental recovery compared to the application of steam only. However, the effect of naphtha on the reactivity of crude oil components under conditions of cyclic steam stimulation or if its effect is the only dilution has not yet been considered, to author’s best knowledge. The present study aims to evaluate and understand the effect of naphtha and the conditions of cyclic steam stimulation, on the remaining composition of the improved oil, as well as the main mechanisms present in the heavy crude - naphtha interaction. Tests were carried out with the system solvent (naphtha)-oil (12.5° API, 4216 cP @ 40° C)- steam, in a batch micro-reactor, under conditions of cyclic steam stimulation (250-300 °C, 400 psi). The characterization of the samples obtained was carried out by MALDI-TOF MS (matrix-assisted laser desorption/ionization time-of-flight mass spectrometry) and NMR (Nuclear Magnetic Resonance) techniques. The results indicate that there is a rearrangement of the microstructure of asphaltenes, resulting in a decrease in these and an increase in lighter components such as resins.

Keywords: composition change, cyclic steam stimulation, interaction mechanism, naphtha

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Authors: Chai Mingming, Li Lei, Lu Xiaoxia

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In this paper, the mechanism of stratified liquids’ mixing in a cylinder is investigated. It is focused on the effects of Rayleigh-Taylor Instability (RTI) and rotation of the cylinder on liquid interface mixing. For miscible liquids, Planar Laser Induced Fluorescence (PLIF) technique is applied to record the concentration field for one liquid. Intensity of Segregation (IOS) is used to describe the mixing status. For immiscible liquids, High Speed Camera is adopted to record the development of the interface. The experiment of RTI indicates that it plays a great role in the mixing process, and meanwhile the large-scale mixing is triggered, and subsequently the span of the stripes decreases, showing that the mesoscale mixing is coming into being. The rotation experiments show that the spin-down process has a great role in liquid mixing, during which the upper liquid falls down rapidly along the wall and crashes into the lower liquid. During this process, a lot of interface instabilities are excited. Liquids mix rapidly in the spin-down process. It can be concluded that no matter what ways have been adopted to speed up liquid mixing, the fundamental reason is the interface instabilities which increase the area of the interface between liquids and increase the relative velocity of the two liquids.

Keywords: interface instability, liquid mixing, Rayleigh-Taylor Instability, spin-down process, spin-up process

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Authors: Emanuele Bonamente, Andrea Aquino

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This study presents an innovative design for geothermal heat pumps with the goal of maximizing the system efficiency (COP - Coefficient of Performance), reducing the soil use (e.g. length/depth of geothermal boreholes) and initial investment costs. Based on experimental data obtained from a two-year monitoring of a working prototype implemented for a commercial building in the city of Perugia, Italy, an upgrade of the system is proposed and the performance is evaluated via CFD simulations. The prototype was designed to include a thermal heat storage (i.e. water), positioned between the boreholes and the heat pump, acting as a flywheel. Results from the monitoring campaign show that the system is still capable of providing the required heating and cooling energy with a reduced geothermal installation (approx. 30% of the standard length). In this paper, an optimization of the system is proposed, re-designing the heat storage to include phase change materials (PCMs). Two stacks of PCMs, characterized by melting temperatures equal to those needed to maximize the system COP for heating and cooling, are disposed within the storage. During the working cycle, the latent heat of the PCMs is used to heat (cool) the water used by the heat pump while the boreholes independently cool (heat) the storage. The new storage is approximately 10 times smaller and can be easily placed close to the heat pump in the technical room. First, a validation of the CFD simulation of the storage is performed against experimental data. The simulation is then used to test possible alternatives of the original design and it is finally exploited to evaluate the PCM-storage performance for two different configurations (i.e. single- and double-loop systems).

Keywords: geothermal heat pump, phase change materials (PCM), energy storage, renewable energies

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Authors: Kelebaone Tsamaase, Rapelang Kemoabe, Japhet Sakala, Edward Rakgati, Ishmael Zibani

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Increasing demand for energy, depletion of non-renewable energy, effects of climate change, the abundance of renewable energy such as solar energy have increased the interest in investing in renewable energies, in particular solar photovoltaic (PV) energy. Solar photovoltaic energy systems as part of clean technology are considered to be environmentally friendly, freely available, offer clean production systems, long term costs benefits as opposed to conventional sources, and are the attractive power source for a wide range of applications in remote areas where there is no easy access to the national grid. To get maximum electrical power, maximum solar power should penetrate the module and be converted accordingly. However, some environmental and other geographical related factors reduce the electrical power. One of them is dust which accumulates on the surface of the module and forming a dust layer and in the process obstructing the solar power from penetrating PV module. This study intends to improve the performance of solar photovoltaic (PV) energy modules by establishing soil accumulation effects correction factor from dust characteristics and properties, and also from dust accumulation and retention pattern on PV module surface. The non-urban dry deposition flux model was adapted to determine monthly and yearly dust accumulation pattern. Consideration was done on prevailing environmental and other geographical conditions. Preliminary results showed that cumulative dust settlement increased during the months of July to October leading to a higher drop in module electrical output power.

Keywords: dust, electrical power output, PV module, soil correction factor

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

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

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

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Authors: Alireza Jalalvand, Maryam Saleh, Somayeh Behjat Khatouni, Zahra Bahri Najafi, Foroozan Fatahinia, Narges Ismailzadeh, Behrokh Farahmand

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Object: In the last two decades, the recent outbreak of Coronavirus (SARS-CoV-2) imposed a global pandemic in the world. Despite the increasing prevalence of the disease, there are no effective drugs to treat it. A suitable and rapid way to afford an effective drug and treat the global pandemic is a computational drug study. This study used molecular docking methods to examine the potential inhibition of over 50 antiviral drugs against three fundamental proteins of SARS-CoV-2. METHODS: Through a literature review, three important proteins (a key protease, RNA-dependent RNA polymerase (RdRp), and spike) were selected as drug targets. Three-dimensional (3D) structures of protease, spike, and RdRP proteins were obtained from the Protein Data Bank. Protein had minimal energy. Over 50 antiviral drugs were considered candidates for protein inhibition and their 3D structures were obtained from drug banks. The Autodock 4.2 software was used to define the molecular docking settings and run the algorithm. RESULTS: Five drugs, including indinavir, lopinavir, saquinavir, nelfinavir, and remdesivir, exhibited the highest inhibitory potency against all three proteins based on the binding energies and drug binding positions deduced from docking and hydrogen-bonding analysis. Conclusions: According to the results, among the drugs mentioned, saquinavir and lopinavir showed the highest inhibitory potency against all three proteins compared to other drugs. It may enter laboratory phase studies as a dual-drug treatment to inhibit SARS-CoV-2.

Keywords: covid-19, drug repositioning, molecular docking, lopinavir, saquinavir

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Authors: A. A. Abaker Omer, H. B. Mohamed Balh, W. Liu, A. Abas, J. Yu, S. Li, W. Ma, W. El Kolaly, Y. Y. Ahmed Abuker

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We have discovered an important technical solution that could make new approaches in the processing of wet silicon etching, especially in the production of photovoltaic cells. During its inferior light-trapping and structural properties, the inverted pyramid structure outperforms the conventional pyramid textures and black silicone. The traditional pyramid textures and black silicon can only be accomplished with more advanced lithography, laser processing, etc. Importantly, our data demonstrate the feasibility of an inverted pyramidal structure of silicon via one-step Cu-catalyzed chemical etching (CCCE) in Cu (NO₃)₂/HF/H₂O₂/H₂O solutions. The effects of etching time and reaction temperature on surface geometry and light trapping were systematically investigated. The conclusion shows that the inverted pyramid structure has ultra-low reflectivity of ~4.2% in the wavelength of 300~1000 nm; introduce of Cu particles can significantly accelerate the dissolution of the silicon wafer. The etching and the inverted pyramid structure formation mechanism are discussed. Inverted pyramid structure with outstanding anti-reflectivity includes useful applications throughout the manufacture of semi-conductive industry-compatible solar cells, and can have significant impacts on industry colleagues and populations.

Keywords: Cu-catalyzed chemical etching, inverted pyramid nanostructured, reflection, solar cells

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Authors: A. Yazdanmehr, H. Jahed

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Being made with the lightest commercially available industrial metal, Magnesium (Mg) alloys are of interest for light-weighting. Expanding their application to different material processing methods requires Mg properties at large strains. Several room-temperature processes such as shot and laser peening and hole cold expansion need compressive large strain data. Two methods have been proposed in the literature to obtain the stress-strain curve at high strains: 1) anti-buckling guides and 2) small cubic samples. In this paper, an anti-buckling fixture is used with the help of digital image correlation (DIC) to obtain the compression-tension (C-T) of AZ31B-H24 rolled sheet at large strain values of up to 10.5%. The effect of the anti-bucking fixture on stress-strain curves is evaluated experimentally by comparing the results with those of the compression tests of cubic samples. For testing cubic samples, a new fixture has been designed to increase the accuracy of testing cubic samples with DIC strain measurements. Results show a negligible effect of anti-buckling on stress-strain curves, specifically at high strain values.

Keywords: large strain, compression-tension, loading-unloading, Mg alloys

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Authors: Wiqar Hussain Shah

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The Structural, magnetic and transport behavior of La1-xCaxMnO3+ (x=0.48, 0.50, 0.52 and 0.55 and =0.015) compositions close to charge ordering, was studied through XRD, resistivity, DC magnetization and AC susceptibility measurements. With time and thermal cycling (T<300 K) there is an irreversible transformation of the low-temperature phase from a partially ferromagnetic and metallic to one that is less ferromagnetic and highly resistive. For instance, an increase of resistivity can be observed by thermal cycling, where no effect is obtained for lower Ca concentration. The time changes in the magnetization are logarithmic in general and activation energies are consistent with those expected for electron transfer between Mn ions. The data suggest that oxygen non-stoichiometry results in mechanical strains in this two-phase system, leading to the development of irreversible metastable states, which relax towards the more stable charge-ordered and antiferromagnetic microdomains at the nano-meter size. This behavior is interpreted in terms of strains induced charge localization at the interface between FM/AFM domains in the antiferromagnetic matrix. Charge, orbital ordering and phase separation play a prominent role in the appearance of such properties, since they can be modified in a spectacular manner by external factor, making the different physical properties metastable. Here we describe two factors that deeply modify those properties, viz. the doping concentration and the thermal cycling. The metastable state is recovered by the high temperature annealing. We also measure the magnetic relaxation in the metastable state and also the revival of the metastable state (in a relaxed sample) due to high temperature (800 ) thermal treatment.

Keywords: Rare-earth maganites, nano-structural materials, doping effects on electrical, magnetic properties, competing interactions

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Authors: Nizar Karim Uribe-Orihuela, Fernando Brambila-Paz, Ivette Caldelas, Rodrigo Montufar-Chaveznava

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In this paper, we present the advances corresponding to the implementation of a strategy to visualize geographical data using a Software Development Kit (SDK) for video games. We use multispectral images from Landsat 7 platform and Laser Imaging Detection and Ranging (LIDAR) data from The National Institute of Geography and Statistics of Mexican (INEGI). We select a place of interest to visualize from Landsat platform and make some processing to the image (rotations, atmospheric correction and enhancement). The resulting image will be our gray scale color-map to fusion with the LIDAR data, which was selected using the same coordinates than in Landsat. The LIDAR data is translated to 8-bit raw data. Both images are fused in a software developed using Unity (an SDK employed for video games). The resulting image is then displayed and can be explored moving around. The idea is the software could be used for students of geology and geophysics at the Engineering School of the National University of Mexico. They will download the software and images corresponding to a geological place of interest to a smartphone and could virtually visit and explore the site with a virtual reality visor such as Google cardboard.

Keywords: virtual reality, interactive technologies, geographical data visualization, video games technologies, educational material

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Authors: Mohammed A. Alfayyadh, Halla A. AlAbdulhadi, Mahdi H. Almubarak

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Purpose: Eales’ disease is an idiopathic vasculitis that affects the peripheral retina. It is characterized by recurrent vitreous hemorrhage as a complication of retinal neovascularization. It is more prevalent in India and affects young males. Here we present a patient with neovascular glaucoma as a rare first presentation of Eales’ disease. Observations: This is a 24-year-old Indian gentleman, who complained of a sudden decrease in vision in the left eye over less than 24 hours, along with frontal headache and eye pain for the last three weeks. Ocular examination revealed peripheral retinal ischemia in the right eye, very high intraocular pressure, rubeosis iridis, vitreous hemorrhage and extensive retinal ischemia in the left eye, vascular sheathing and neovascularization in both eyes. Purified protein derivative skin test was positive. The patient was managed with anti-glaucoma, intravitreal anti-vascular endothelial growth factor and laser photocoagulation. Systemic steroids and anti-tuberculous therapy were also initiated. Conclusions: Neovascular glaucoma is an infrequent complication of Eales’ disease. However, the lack of early detection of the disease in the early stages might lead to such serious complication.

Keywords: case report, Eales’ disease, mycobacterium tuberculosis, neovascular glaucoma

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Authors: Monika Kallubai, Shreya Dubey, Rajagopal Subramanyam

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Our study is all about the biological interactions of synthesized 5β-dihydrocortisol (Dhc) and 5β-dihydrocortisol acetate (DhcA) molecules with carrier protein Human Serum Albumin (HSA). The cytotoxic study was performed on breast cancer cell line (MCF-7) normal human embryonic kidney cell line (HEK293), the IC50 values for MCF-7 cells were 28 and 25 µM, respectively, whereas no toxicity in terms of cell viability was observed with HEK293 cell line. The further experiment proved that Dhc and DhcA induced 35.6% and 37.7% early apoptotic cells and 2.5%, 2.9% late apoptotic cells respectively. Morphological observation of cell death through TUNEL assay revealed that Dhc and DhcA induced apoptosis in MCF-7 cells. The complexes of HSA–Dhc and HSA–DhcA were observed as static quenching, and the binding constants (K) was 4.7±0.03×104 M-1 and 3.9±0.05×104 M-1, and their binding free energies were found to be -6.4 and -6.16 kcal/mol, respectively. The displacement studies confirmed that lidocaine 1.4±0.05×104 M-1 replaced Dhc, and phenylbutazone 1.5±0.05×104 M-1 replaced by DhcA, which explains domain I and domain II are the binding sites for Dhc and DhcA. Further, CD results revealed that the secondary structure of HSA was altered in the presence of Dhc and DhcA. Furthermore, the atomic force microscopy and transmission electron microscopy showed that the dimensions like height and molecular sizes of the HSA–Dhc and HSA–DhcA complex were larger compared to HSA alone. Detailed analysis through molecular dynamics simulations also supported the greater stability of HSA–Dhc and HSA–DhcA complexes, and root-mean-square-fluctuation interpreted the binding site of Dhc as domain IB and domain IIA for DhcA. This information is valuable for the further development of steroid derivatives with improved pharmacological significance as novel anti-cancer drugs.

Keywords: apoptosis, dihydrocortisol, fluorescence quenching, protein conformations

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Authors: Sharvare Palwai, Padmaja Guggilla

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Smart materials, also called as responsive materials, undergo reversible physical or chemical changes in their properties as a consequence of small environmental variations. They can respond to a single or multiple stimuli such as stress, temperature, moist, electric or magnetic fields, light, or chemical compounds. Hence smart materials are the basis of many applications, including biosensors and transducers, particularly electroactive polymers. As the polymers exhibit good flexibility, high transparency, easy processing, and low cost, they would be promising for the sensor material. Polyvinylidene Fluoride (PVDF), being a ferroelectric polymer, exhibits piezoelectric and pyro electric properties. Pyroelectric materials convert heat directly into electricity, while piezoelectric materials convert mechanical energy into electricity. These characteristics of PVDF make it useful in biosensor devices and batteries. However, the influence of nanoparticle fillers such as Lithium Tantalate (LiTaO₃/LT), Potassium Niobate (KNbO₃/PN), and Zinc Titanate (ZnTiO₃/ZT) in polymer films will be studied comprehensively. Developing advanced and cost-effective biosensors is pivotal to foresee the fullest potential of polymer based wireless sensor networks, which will further enable new types of self-powered applications. Finally, nanocomposites films with best set of properties; the sensory elements will be designed and tested for their performance as electric generators under laboratory conditions. By characterizing the materials for their optical properties and investigate the effects of doping on the bandgap energies, the science in the next-generation biosensor technologies can be advanced.

Keywords: polyvinylidene fluoride, PVDF, lithium tantalate, potassium niobate, zinc titanate

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Authors: Ashkan Nazari, Saied Taheri

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Knowledge of tire-pavement interaction plays a crucial role in designing safer and more reliable tires. Characterizing the tire-pavement frictional interaction leads to a better understanding of vehicle performance in braking and acceleration. In this work, we devise a multi-scale simulation approach to incorporate the effect of pavement surface asperities in different length-scales. We construct two- and three-dimensional Finite Element (FE) models to simulate the interaction between a rubber block and a rough pavement surface with asperities in different scales. To achieve this, the road profile is scanned via a laser profilometer and the obtained asperities are implemented in an FE software (ABAQUS) in micro and macro length-scales. The hysteresis friction, which is due to the dissipative nature of rubber, is the main component of the friction force and therefore is the subject of study in this work. Using different scales not only will assist in characterizing the pavement asperities with sufficient details but also, it is highly effective in preventing extreme local deformations and stress gradients which results in divergence in FE simulations. The simulation results will be validated with experimental results as well as the results reported in the literature.

Keywords: friction, finite element, multi-scale modeling, rubber

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Authors: C. Benhamideche

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Fluoroaluminate glasses have been reported as the earliest heavy metal fluoride glasses. By comparison with flurozirconate glasses, they offer a set of similar optical features, but also some differences in their elastic and chemical properties. In practice they have been less developed because their stability against devitrification is smaller than that of the most stable fluoroziconates. The purpose of this study was to investigate glass formation in systems AlF3-YF3-PbF2-MgF2-MF2 (M= Li, Na, K). Synthesis was implemented at room atmosphere using the ammonium fluoride processing. After fining, the liquid was into a preheated brass mold, then annealed below the glass transition temperature for several hours. The samples were polished for optical measurements. Glass formation has been investigated in a systematic way, using pseudo ternary systems in order to allow parameters to vary at the same time. We have chosen the most stable glass compositions for the determination of the physical properties. These properties including characteristic temperatures, density and proprieties elastic. Glass stability increases in multicomponent glasses. Bulk samples have been prepared for physical characterization. These glasses have a potential interest for passive optical fibers because they are less sensitive to water attack than ZBLAN glass, mechanically stronger. It is expected they could have a larger damage threshold for laser power transmission.

Keywords: fluoride glass, aluminium fluoride, thermal properties, density, proprieties elastic

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Authors: Shweta Lall

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The intent of this paper is to demonstrate the role of computerized auxiliary science in advancing the desired and necessary alliance of historians, surveyors, topographers, and analysts of architectural conservation and management. The digital era practice of recording architectural and cultural heritage in view of its preservation, dissemination, and planning developments are discussed in this paper. Geomatics include practices like remote sensing, photogrammetry, surveying, Geographic Information System (GIS), laser scanning technology, etc. These all resources help in architectural and conservation applications which will be identified through various case studies analysed in this paper. The standardised outcomes and the methodologies using relevant case studies are listed and described. The main component of geomatics methodology adapted in conservation is data acquisition, processing, and presentation. Geomatics is used in a wide range of activities involved in architectural and cultural heritage – damage and risk assessment analysis, documentation, 3-D model construction, virtual reconstruction, spatial and structural decision – making analysis and monitoring. This paper will project the summary answers of the capabilities and limitations of the geomatics field in architectural and cultural conservation. Policy-makers, urban planners, architects, and conservationist not only need answers to these questions but also need to practice them in a predictable, transparent, spatially explicit and inexpensive manner.

Keywords: architectural and cultural conservation, geomatics, GIS, remote sensing

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Authors: Ilma Robo, Manola Kelmendi, Kleves Elezi, Nevila Alliu

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The most important stage in deciding whether to re-treat or not endodontically is to find the reason for the clinical in-success. Therefore, endodontic re-treatment aims to eliminate the etiology of the pathology, where the main ones are the bacteria remaining in the inter-radicular spaces or the presence of other irritants that can be not only bacterial toxins but also the elements that keep the batteries fixed or extra-canal toxins such as extraction outside the apex of the canal filling. Shortcomings of endodontic treatment can be corrected, if possible, only with endodontic re-treatment that is initially attempted orthograde, and if clinical endodontic success is not achieved again, it can be performed retrograde or surgically. The elements that do not help in this direction are the anatomical deformations in the canal network of the tooth roots, in the presence of the delta at the apex of the tooth root, in the isthmuses present, all of which can be explained by the endodontic canal anatomical morphology. Actually, even if the causative endodontic bacteria remains isolated and without an exit in the healthy periodontal tissues, then this can also be a clinical endodontic success, regardless of the fact that the endodontic isolation occurred only in the exits such as the apex or the accessory canals. Clinical endodontic in-success occurs only when bacterial residues emerge or provide an exit in the healthy periradicular tissues or along the entire length of the canal where the accessory canals exit.

Keywords: endodontic success, E. foecalis, nanoparticles, laser diode, antibacterial, antiseptic

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Authors: Aleksander Nawrat, Karol Jędrasiak, Artur Ryt, Dawid Sobel

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The goal of the article is to present a novel Multimedia Firearms Training System. The system was developed in order to compensate for major problems of existing shooting training systems. The designed and implemented solution can be characterized by five major advantages: algorithm for automatic geometric calibration, algorithm of photometric recalibration, firearms hit point detection using thermal imaging camera, IR laser spot tracking algorithm for after action review analysis, and implementation of ballistics equations. The combination of the abovementioned advantages in a single multimedia firearms training system creates a comprehensive solution for detecting and tracking of the target point usable for shooting training systems and improving intervention tactics of uniformed services. The introduced algorithms of geometric and photometric recalibration allow the use of economically viable commercially available projectors for systems that require long and intensive use without most of the negative impacts on color mapping of existing multi-projector multimedia shooting range systems. The article presents the results of the developed algorithms and their application in real training systems.

Keywords: firearms shot detection, geometric recalibration, photometric recalibration, IR tracking algorithm, thermography, ballistics

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Authors: David Downey

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With the introduction of additive manufacturing (3D printing) to produce titanium (Ti6Al4V) components in the medical/aerospace and automotive industries, intricate geometries can be produced with virtually complete design freedom. However, the consideration of microstructural anisotropy resulting from the additive manufacturing process becomes necessary due to this design flexibility and the need to print a geometric shape that can consist of numerous angles, radii, and swept surfaces. A femoral knee implant serves as an example of a 3D-printed near-net-shaped product. The mechanical properties of the printed components, and consequently, their machinability, are affected by microstructural anisotropy. Currently, finish-machining operations performed on titanium printed parts using selective laser melting (SLM) utilize the same cutting tools employed for processing wrought titanium components. Cutting forces for components manufactured through SLM can be up to 70% higher than those for their wrought counterparts made of Ti6Al4V. Moreover, temperatures at the cutting interface of 3D printed material can surpass those of wrought titanium, leading to significant tool wear. Although the criteria for tool wear may be similar for both 3D printed and wrought materials, the rate of wear during the machining process may differ. The impact of these issues on the choice of cutting tool material and tool lifetimes will be discussed.

Keywords: additive manufacturing, build orientation, microstructural anisotropy, printed titanium Ti6Al4V, tool wear

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Authors: G. De Matteis, L. Martina, V. Turco

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The work is focused on determining and comparing special nonlinear static configurations in cholesteric liquid crystals (CLCs), confined between two parallel plates and in the presence of an external static electric/magnetic field. The solutions are stabilised by topological and non-topological conservation laws since they are described in terms of integrable or partially integrable nonlinear boundary value problems. In cholesteric liquid crystals which are subject to geometric frustration; anchoring conditions at boundaries, i.e., homeotropic conditions, are incompatible with the cholesteric twist. This aspect turns out to be essential in the admissible classes of solutions, allowing also for disclination type singularities. Within the framework of Frank-Oseen theory, we study the static configurations for CLCs. First, we find numerical solutions for isolated axisymmetric states in confined CLCs with weak homeotropic anchoring at the boundaries. These solutions describe 3-dimensional modulations, namely spherulites or cholesteric bubbles, actually observed in these systems, of standard baby skyrmions. Relations with well-known nonlinear integrable systems are found and are used to explore the asymptotic behavior of the solutions. Then we turn our attention to extended periodic static configurations called Helicoids or cholesteric fingers, described by an elliptic sine-Gordon model with appropriate boundary conditions, showing how their period and energies are determined by both the thickness of the cell and the intensity of the external electric/magnetic field. We explicitly show that helicoids with π or 2π of rotations of the molecular director are different in many aspects and are not simply algebraically related. The behaviour of the solutions, their energy and the properties of the associated disclinations are discussed in detail, both analytically and numerically.

Keywords: cholesteric liquid crystals, geometric frustration, helicoids, skyrmions

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Authors: Mohamed K. Metwally, Sherif H. El-Gohary, Kyung Min Byun, Seung Moo Han, Soo Yeol Lee, Min Hyoung Cho, Gon Khang, Jinsung Cho, Tae-Seong Kim

Abstract:

Photoacoustic imaging (PAI) is a non-invasive and non-ionizing imaging modality that combines the absorption contrast of light with ultrasound resolution. Laser is used to deposit optical energy into a target (i.e., optical fluence). Consequently, the target temperature rises, and then thermal expansion occurs that leads to generating a PA signal. In general, most image reconstruction algorithms for PAI assume uniform fluence within an imaging object. However, it is known that optical fluence distribution within the object is non-uniform. This could affect the reconstruction of PA images. In this study, we have investigated the influence of optical fluence distribution on PA back-propagation imaging using finite element method. The uniform fluence was simulated as a triangular waveform within the object of interest. The non-uniform fluence distribution was estimated by solving light propagation within a tissue model via Monte Carlo method. The results show that the PA signal in the case of non-uniform fluence is wider than the uniform case by 23%. The frequency spectrum of the PA signal due to the non-uniform fluence has missed some high frequency components in comparison to the uniform case. Consequently, the reconstructed image with the non-uniform fluence exhibits a strong smoothing effect.

Keywords: finite element method, fluence distribution, Monte Carlo method, photoacoustic imaging

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Authors: Liseane Padilha Thives, Mayara S. S. Lima, João Victor Staub De Melo, Glicério Trichês

Abstract:

Red mud is a waste resulting from the processing of bauxite to alumina, the raw material of the production of aluminum. The large quantity of red mud generated and inadequately disposed in the environment has motivated researchers to develop methods for reinsertion of this waste into the productive cycle. This work aims to evaluate the resistance to permanent deformation of dense asphalt mixtures with red mud filler. The red mud was characterized by tests of X-ray diffraction, fluorescence, specific mass, laser granulometry, pH and scanning electron microscopy. For the analysis of the influence of the quantity of red mud in the mechanical performance of asphalt mixtures, a total filler content of 7% was established. Asphalt mixtures with 3%, 5% and 7% red mud were produced. A conventional mixture with 7% stone powder filler was used as reference. The asphalt mixtures were evaluated for performance to permanent deformation in the French Rutting Tester (FRT) traffic simulator. The mixture with 5% red mud presented greater resistance to permanent deformation with rutting depth at 30,000 cycles of 3.50%. The asphalt mixtures with red mud presented better performance, with reduction of the rutting of 12.63 to 42.62% in relation to the reference mixture. This study confirmed the viability of reinserting the red mud in the production chain and possible usage in the construction industry. The red mud as filler in asphalt mixtures is a reuse option of this waste and mitigation of the disposal problems, as well as being an environmentally friendly alternative.

Keywords: asphalt mixtures, permanent deformation, red mud, pavements

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Authors: Venkatesan Annadurai, Kannan Ethirajalu, Anu Roshini Ramakrishnan

Abstract:

Copper oxide (CuO) and zinc oxide (ZnO) based coaxial (CuO-ZnO nanorods) heterojunction has been the interest of various research communities for solar cells, light emitting diodes (LEDs) and photodetectors applications. Copper oxide (CuO) is a p-type material with the band gap of 1.5 eV and it is considered to be an attractive absorber material in solar cells applications due to its high absorption coefficient and long minority carrier diffusion length. Similarly, n-type ZnO nanorods possess many attractive advantages over thin films such as, the light trapping ability and photosensitivity owing to the presence of oxygen related hole-traps at the surface. Moreover, the abundant availability, non-toxicity, and inexpensiveness of these materials make them suitable for potentially cheap, large area, and stable photovoltaic applications. However, the efficiency of the CuO-ZnO nanorods heterojunction based devices is greatly affected by interface defects which generally lead to the poor performance. In spite of having much potential, not much work has been carried out to understand the interface quality and transport mechanism involved across the CuO-ZnO nanorods heterojunction. Therefore, a detailed investigation of CuO-ZnO heterojunction is needed to understand the interface which affects its photovoltaic performance. Herein, we have fabricated the CuO-ZnO nanorods based heterojunction by simple hydrothermal and electrodeposition technique and investigated its interface quality by carrying out temperature (300 –10 K) dependent current-voltage (I-V) measurements under dark and illumination of visible light. Activation energies extracted from the temperature dependent I-V characteristics reveals that recombination and tunneling mechanism across the interfacial barrier plays a significant role in the current flow.

Keywords: heterojunction, electrical transport, nanorods, solar cells

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Authors: Nguyen Thu Huong, Nguyen Quang Bau

Abstract:

The Hall Coefficient (HC) and the Magnetoresistance (MR) have been studied in two-dimensional systems. The HC and the MR in Rectangular Quantum Wire (RQW) subjected to a crossed DC electric field and magnetic field in the presence of a Strong Electromagnetic Wave (EMW) characterized by electric field are studied in this work. Using the quantum kinetic equation for electrons interacting with optical phonons, we obtain the analytic expressions for the HC and the MR with a dependence on magnetic field, EMW frequency, temperatures of systems and the length characteristic parameters of RQW. These expressions are different from those obtained for bulk semiconductors and cylindrical quantum wires. The analytical results are applied to GaAs/GaAs/Al. For this material, MR depends on the ratio of the EMW frequency to the cyclotron frequency. Indeed, MR reaches a minimum at the ratio 5/4, and when this ratio increases, it tends towards a saturation value. The HC can take negative or positive values. Each curve has one maximum and one minimum. When magnetic field increases, the HC is negative, achieves a minimum value and then increases suddenly to a maximum with a positive value. This phenomenon differs from the one observed in cylindrical quantum wire, which does not have maximum and minimum values.

Keywords: hall coefficient, rectangular quantum wires, electron-optical phonon interaction, quantum kinetic equation

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Authors: Andreea Campu, Ilinica Muresan, Simona Cainap, Simion Astilean, Monica Focsan

Abstract:

Acute myocardial infarction (AMI) is the most severe cardiovascular disease, which has threatened human lives for decades, thus a continuous interest is directed towards the detection of cardiac biomarkers such as cardiac troponin I (cTnI) in order to predict risk and, implicitly, fulfill the early diagnosis requirements in AMI settings. Microfluidics is a major technology involved in the development of efficient sensing devices with real-time fast responses and on-site applicability. Microfluidic devices have gathered a lot of attention recently due to their advantageous features such as high sensitivity and specificity, miniaturization and portability, ease-of-use, low-cost, facile fabrication, and reduced sample manipulation. The integration of gold nanoparticles into the structure of microfluidic sensors has led to the development of highly effective detection systems, considering the unique properties of the metallic nanostructures, specifically the Localized Surface Plasmon Resonance (LSPR), which makes them highly sensitive to their microenvironment. In this scientific context, herein, we propose the implementation of a novel detection device, which successfully combines the efficiency of gold bipyramids (AuBPs) as signal transducers and thermal generators with the sample-driven advantages of the microfluidic channels into a miniaturized, portable, low-cost, specific, and sensitive test for the dual LSPR-thermographic cTnI detection. Specifically, AuBPs with longitudinal LSPR response at 830 nm were chemically synthesized using the seed-mediated growth approach and characterized in terms of optical and morphological properties. Further, the colloidal AuBPs were deposited onto pre-treated silanized glass substrates thus, a uniform nanoparticle coverage of the substrate was obtained and confirmed by extinction measurements showing a 43 nm blue-shift of the LSPR response as a consequence of the refractive index change. The as-obtained plasmonic substrate was then integrated into a microfluidic “Y”-shaped polydimethylsiloxane (PDMS) channel, fabricated using a Laser Cutter system. Both plasmonic and microfluidic elements were plasma treated in order to achieve a permanent bond. The as-developed microfluidic plasmonic chip was further coupled to an automated syringe pump system. The proposed biosensing protocol implicates the successive injection inside the microfluidic channel as follows: p-aminothiophenol and glutaraldehyde, to achieve a covalent bond between the metallic surface and cTnI antibody, anti-cTnI, as a recognition element, and target cTnI biomarker. The successful functionalization and capture of cTnI was monitored by LSPR detection thus, after each step, a red-shift of the optical response was recorded. Furthermore, as an innovative detection technique, thermal determinations were made after each injection by exposing the microfluidic plasmonic chip to 785 nm laser excitation, considering that the AuBPs exhibit high light-to-heat conversion performances. By the analysis of the thermographic images, thermal curves were obtained, showing a decrease in the thermal efficiency after the anti-cTnI-cTnI reaction was realized. Thus, we developed a microfluidic plasmonic chip able to operate as both LSPR and thermal sensor for the detection of the cardiac troponin I biomarker, leading thus to the progress of diagnostic devices.

Keywords: gold nanobipyramids, microfluidic device, localized surface plasmon resonance detection, thermographic detection

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Authors: Amir Zeb, Shailima Rampogu, Minky Son, Ayoung Baek, Sang H. Yoon, Keun W. Lee

Abstract:

Neurotoxic insults activate calpain, which in turn produces truncated p25 from p35. p25 forms hyperactivated Cdk5/p25 complex, and thereby induces severe neuropathological aberrations including hyperphosphorylated tau, neuroinflammation, apoptosis, and neuronal death. Inhibition of Cdk5/p25 complex alleviates aberrant phosphorylation of tau to mitigate AD pathology. PHA-793887 and Roscovitine have been investigated as selective inhibitors of Cdk5/p25 with IC50 values 5nM and 160nM, respectively, but their mechanistic studies remain unknown. Herein, computational simulations have explored the binding mode and interaction mechanism of PHA-793887 and Roscovitine with Cdk5/p25. Docking results suggested that PHA-793887 and Rsocovitine have occupied the ATP-binding site of Cdk5 and obtained highest docking (GOLD) score of 66.54 and 84.03, respectively. Furthermore, molecular dynamics (MD) simulation demonstrated that PHA-793887 and Roscovitine established stable RMSD of 1.09 Å and 1.48 Å with Cdk5/p25, respectively. Profiling of polar interactions suggested that each inhibitor formed hydrogen bonds (H-bond) with catalytic residues of Cdk5 and could remain stable throughout the molecular dynamics simulation. Additionally, binding free energy calculation by molecular mechanics/Poisson–Boltzmann surface area (MM/PBSA) suggested that PHA-793887 and Roscovitine had lowest binding free energies of -150.05 kJ/mol and -113.14 kJ/mol, respectively with Cdk5/p25. Free energy decomposition demonstrated that polar energy by H-bond between the Glu81 of Cdk5 and PHA-793887 is the essential factor to make PHA-793887 highly selective towards Cdk5/p25. Overall, this study provided substantial evidences to explore mechanistic interactions of the selective inhibitors of Cdk5/p25 and could be used as fundamental considerations in the development of structure-based selective inhibitors of Cdk5/p25.

Keywords: Cdk5/p25 inhibition, molecular modeling of Cdk5/p25, PHA-793887 and roscovitine, selective inhibition of Cdk5/p25

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Authors: Barbara Kilosanidze, George Kakauridze, Levan Nadareishvili, Yuri Mshvenieradze

Abstract:

A new method for determining the distribution of birefringence and linear dichroism in optical polymer materials is presented. The method is based on the use of polarization-holographic diffraction grating that forms an orthogonal circular basis in the process of diffraction of probing laser beam on the grating. The intensities ratio of the orders of diffraction on this grating enables the value of birefringence and linear dichroism in the sample to be determined. The distribution of birefringence in the sample is determined by scanning with a circularly polarized beam with a wavelength far from the absorption band of the material. If the scanning is carried out by probing beam with the wavelength near to a maximum of the absorption band of the chromophore then the distribution of linear dichroism can be determined. An appropriate theoretical model of this method is presented. A laboratory setup was created for the proposed method. An optical scheme of the laboratory setup is presented. The results of measurement in polymer films with two-dimensional gradient distribution of birefringence and linear dichroism are discussed.

Keywords: birefringence, linear dichroism, graded oriented polymers, optical polymers, optical anisotropy, polarization-holographic grating

Procedia PDF Downloads 433