Search results for: molecular interfacial layer

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

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In recent years, organic solar cells (OSCs) have become the fundamental concern of researchers thanks to their advantages in terms of flexibility, manufacturing processes and low cost. The performance of these devices is influenced by various factors, such as the layers introduced in the stacking of the solar cell realized. In our work, the modeling of a reverse OSC under AM1.5G illumination will be determined. The photo-active polymer/fullerene layer will be analyzed from the polymer variation of this layer using the SCAPS simulator to extract the J-V characteristics: open circuit voltage (Voc), short circuit current (Jsc), filling factor (FF) and power conversion efficiency (η). The results obtained indicated that the materials used have a significant impact on improving the photovoltaic parameters of the devices studied.

Keywords: solar, polymer, simulator, characteristics

Procedia PDF Downloads 72

Authors: Sajjad Esmaeili, Robert Krause, Lukas Gerlich, Alireza Mohammadian Kia, Benjamin Uhlig

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This investigation aims to develop the feasible and qualitative process parameters for the thin films fabrication into ultra-large through-silicon-vias (TSVs) as vertical interconnections. The focus of the study is on TSV metallization and its challenges employing new materials for the purpose of rapid signal propagation in the microsystems technology. Cobalt metal-organic chemical vapor deposition (Co-MOCVD) process enables manufacturing an adhesive and excellent conformal ultra-thin film all the way through TSVs in comparison with the conventional non-conformal physical vapor deposition (PVD) process of copper (Cu) seed layer. Therefore, this process provides a Cu seed-free layer which is capable of direct Cu electrochemical deposition (Cu-ECD) on top of it. The main challenge of this metallization module is to achieve the proper alternative seed layer with less roughness, sheet resistance and granular organic contamination (e.g. carbon) which intensify the Co corrosion under the influence of Cu electrolyte.

Keywords: Cobalt MOCVD, direct Cu electrochemical deposition (ECD), metallization technology, through-silicon-via (TSV)

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Authors: R. Karmouch

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A thin gold metal layer was deposited on the top of silicon oxide films containing embedded Si nanocrystals (Si-nc). The sample was annealed in gas containing nitrogen, and subsequently characterized by photoluminescence. We obtained 3-fold enhancement of photon emission from the Si-nc embedded in silicon dioxide covered with a Gold layer as compared with an uncovered sample. We attribute this enhancement to the increase of the spontaneous emission rate caused by the coupling of the Si-nc emitters with the surface plasmons (SP). The evolution of PL emission with laser irradiated time was also collected from covered samples, and compared to that from uncovered samples. In an uncovered sample, the PL intensity decreases with time, approximately with two decay constants. Although the decrease of the initial PL intensity associated with the increase of sample temperature under CW pumping is still observed in samples covered with a gold layer, this film significantly contributes to reduce the permanent deterioration of the PL intensity. The resistance to degradation of light-emitting silicon nanocrystals can be increased by SP coupling to suppress the permanent deterioration. Controlling the permanent photodeterioration can allow to perform a reliable optical gain measurement.

Keywords: photodeterioration, silicon nanocrystals, ion implantation, photoluminescence, surface plasmons

Procedia PDF Downloads 416

Authors: Afsheen Aman, Shah Ali Ul Qader

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Dextransucrase [EC 2.4.1.5] is a glucosyltransferase that catalysis the biosynthesis of a natural biopolymer called dextran. It can catalyze the transfer of D-glucopyranosyl residues from sucrose to the main chain of dextran. This unique biopolymer has multiple applications in several industries and the key utilization of dextran lies on its molecular weight and the type of branching. Extracellular dextransucrase from Leuconostoc mesenteroides is most extensively studied and characterized. Limited data is available regarding cell-bound or intracellular dextransucrase and on the characterization of dextran produced by in-vitro reaction of intracellular dextransucrase. L. mesenteroides AA1 is reported to produce extracellular dextransucrase that catalyzes biosynthesis of a high molecular weight dextran with only α-(1→6) linkage. Current study deals with the characterization of an intracellular dextransucrase and in vitro biosynthesis of low molecular weight dextran from L. mesenteroides AA1. Intracellular dextransucrase was extracted from cytoplasm and purified to homogeneity for characterization. Kinetic constants, molecular weight and N-terminal sequence analysis of intracellular dextransucrase reveal unique variation with previously reported extracellular dextransucrase from the same strain. In vitro synthesized biopolymer was characterized using NMR spectroscopic techniques. Intracellular dextransucrase exhibited Vmax and Km values of 130.8 DSU ml-1 hr-1 and 221.3 mM, respectively. Optimum catalytic activity was detected at 35°C in 0.15 M citrate phosphate buffer (pH-5.5) in 05 minutes. Molecular mass of purified intracellular dextransucrase is approximately 220.0 kDa on SDS-PAGE. N-terminal sequence of the intracellular enzyme is: GLPGYFGVN that showed no homology with previously reported sequence for the extracellular dextransucrase. This intracellular dextransucrase is capable of in vitro synthesis of dextran under specific conditions. This intracellular dextransucrase is capable of in vitro synthesis of dextran under specific conditions and this biopolymer can be hydrolyzed into different molecular weight fractions for various applications.

Keywords: characterization, dextran, dextransucrase, leuconostoc mesenteroides

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Authors: Golam Saklayen, Sheikh Rashel al Ahmed, Ferdous Rahman, Ismail Abu Bakar

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Investigation on Lanthanum Fluoride LaF3 layer embedding Silicon Nanocrystals (Si-NCs) fabricated using a novel one-step chemical method has been reported in this presentation. Application of this material has been tested for low-voltage operating non-volatile memory and Schottkey-junction solar cell. Colloidal solution of Si-NCs in hydrofluoric acid (HF) was prepared from meso-porous silicon by ultrasonic vibration (sonication). This solution prevents the Si-NCs to be oxidized. On a silicon (Si) substrate, LaCl3 solution in HCl is allowed to react with the colloidal solution of prepared Si-NCs. Since this solution contains HF, LaCl3 reacts with HF and produces LaF3 crystals that deposits on the silicon substrate as a layer embedding Si-NCs. This a novel single step chemical way of depositing LaF3 insulating layer embedding Si-NCs. The X-Ray diffraction of the deposited layer shows a polycrystalline LaF3 deposition on silicon. A non-stoichiometric LaF3 layer embedding Si-NCs was found by EDX analysis. The presence of Si-NCs was confirmed by SEM. FTIR spectroscopy of the deposited LaF3 powder also confirmed the presence of Si-NCs. The size of Si-NCs was found to be inversely proportional to the ultrasonic power. After depositing proper contacts on the back of Si and LaF3, the devices have been tested as a non-volatile memory and solar cell. A memory window of 525 mV was obtained at a programming and erasing bias of 2V. The LaF3 films with Si NCs showed strong absorption and was also found to decrease optical transmittance than pure LaF3 film of same thickness. The I-V characteristics of the films showed a dependency on the incident light intensity where current changed under various light illumination. Experimental results show a lot of promise for Si-NCs-embedded LaF3 layer to be used as an insulating layer in MIS devices as well as an photoactive material in Schottkey junction solar cells.

Keywords: silicon nanocrystals (Si NCs), LaF3, colloidal solution, Schottky junction solar cell

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Authors: Meshal Al-Samhan, Abdullah Al-Marshed

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Recently, there has been a tremendous increase in interest in nanotechnology applications and nanomaterials in the oilfield. In the last decade, the global increase in oil production resulted in large amounts of produced water, causing a significant problem for all producing countries and companies. This produced water deserves special attention and a study of its characteristics to understand and determine how it can be treated and later used for suitable applications such as water injection for Enhance Oil Recovery (EOR) without harming the environment. This work aims to investigate the prepared compatible mixed water (seawater and effluent water) response to nanoparticles for EOR water injection. The evaluation of different mix seawater/effluent water ratios (60/40,70/30) for their characteristics prior to nanofluid preparation using Inductive Couple Plasma (ICP) analysis, potential zeta test, and OLI software (the OLI Systems is a recognised leader in aqueous chemistry). This step of the work revealed the suitability of the water mix with a lower effluent-water ratio. Also, OLI predicted that the 60:40 mix needs to be balanced around temperatures of 70 ºC to avoid the mass accumulation of calcium sulfate and strontium sulfate. Later the prepared nanofluid was tested for interfacial tension (IFT) and wettability restoration in the sandstone rock; the Al2O3 nanofluid at 0.06 wt% concentration reduced the IFT by more than 16% with moderate water wet contact angle. The study concluded that the selected nanoparticle Al2O3 had demonstrated excellent performance in decreasing the interfacial tension with respect to the selected water mix type (60/40) at low nanoparticles wt%.

Keywords: nano AL2O3, sanstone, nanofluid, IFT, wettability

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

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

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

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Authors: A. Rajabpour, A. Hadizadeh Kheirkhah

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Heat transfer is of great importance to biological systems in order to function properly. In the present study, specific heat capacity as one of the most important heat transfer properties is calculated for a soluble in water Lysozyme protein. Using equilibrium molecular dynamics (MD) simulation, specific heat capacities of pure water, dry lysozyme, and lysozyme-water solution are calculated at 300K for different weight fractions. It is found that MD results are in good agreement with ideal binary mixing rule at small weight fractions. Results of all simulations have been validated with experimental data.

Keywords: specific heat capacity, molecular dynamics simulation, lysozyme protein, equilibrium

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Authors: Dhruv Mehta, Alexander van Zuijlen, Hester Bijl

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Large Eddy Simulation (LES) numerically resolves the large energy-containing eddies of a turbulent flow, while modelling the small dissipative eddies. On a wind farm, these large scales carry the energy wind turbines extracts and are also responsible for transporting the turbines’ wakes, which may interact with downstream turbines and certainly with the atmospheric boundary layer (ABL). In this situation, it is important to conserve the energy that these wake’s carry and which could be altered artificially through numerical dissipation brought about by the schemes used for the spatial discretisation and temporal integration. Numerical dissipation has been reported to cause the premature recovery of turbine wakes, leading to an over prediction in the power produced by wind farms.An energy-conserving scheme is free from numerical dissipation and ensures that the energy of the wakes is increased or decreased only by the action of molecular viscosity or the action of wind turbines (body forces). The aim is to create an LES package with energy-conserving schemes to simulate wind turbine wakes correctly to gain insight into power-production, wake meandering etc. Such knowledge will be useful in designing more efficient wind farms with minimal wake interaction, which if unchecked could lead to major losses in energy production per unit area of the wind farm. For their research, the authors intend to use the Energy-Conserving Navier-Stokes code developed by the Energy Research Centre of the Netherlands.

Keywords: energy-conserving schemes, modelling turbulence, Large Eddy Simulation, atmospheric boundary layer

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Authors: Yanqin Chen, Chao Jiang, Chongdu Cho

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This research presents the three-dimensional mechanical characteristics of a commercial gas diffusion layer by experiment and simulation results. Although the mechanical performance of gas diffusion layers has attracted much attention, its reliability and accuracy are still a major challenge. With the help of simulation analysis methods, it is beneficial to the gas diffusion layer’s extensive commercial development and the overall stress analysis of proton electrolyte membrane fuel cells during its pre-production design period. Therefore, in this paper, a three-dimensional constitutive model of a commercial gas diffusion layer, including its material stiffness matrix parameters, is developed and coded, in the user-defined material model of a commercial finite element method software for simulation. Then, the model is validated by comparing experimental results as well as simulation outcomes. As a result, both the experimental data and simulation results show a good agreement with each other, with high accuracy.

Keywords: gas diffusion layer, proton electrolyte membrane fuel cell, stiffness matrix, three-dimensional mechanical characteristics, user-defined material model

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Authors: Nayara Torres B. Acioli, José Fernando T. Jucá

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The uncontrolled emission of gases in urban residues' embankment located near urban areas is a social and environmental problem, common in Brazilian cities. Several environmental impacts in the local and global scope may be generated by atmospheric air contamination by the biogas resulted from the decomposition of solid urban materials. In Brazil, the cities of small size figure mostly with 90% of all cities, with the population smaller than 50,000 inhabitants, according to the 2011 IBGE' census, most of the landfill covering layer is composed of clayey, pure soil. The embankments undertaken with pure soil may reach up to 60% of retention of methane, for the other 40% it may be dispersed into the atmosphere. In face of this figures the oxidative covering layer is granted some space of study, envisaging to reduce this perceptual available in the atmosphere, releasing, in spite of methane, carbonic gas which is almost 20 times as less polluting than Methane. This paper exposes the results of studies on the characteristics of the soil used for the oxidative coverage layer of the experimental embankment of Solid Urban Residues (SUR), built in Muribeca-PE, Brazil, supported of the Group of Solid Residues (GSR), located at Federal University of Pernambuco, through laboratory vacuum experiments (determining the characteristics curve), granularity, and permeability, that in soil with saturation over 85% offers dramatic drops in the test of permeability to the air, by little increments of water, based in the existing Brazilian norm for this procedure. The suction was studied, as in the other tests, from the division of prospection of an oxidative coverage layer of 60cm, in the upper half (0.1 m to 0.3 m) and lower half (0.4 m to 0.6 m). Therefore, the consequences to be presented from the lixiviation of the fine materials after 5 years of finalization of the embankment, what made its permeability increase. Concerning its humidity, it is most retained in the upper part, that comprises the compound, with a difference in the order of 8 percent the superior half to inferior half, retaining the least suction from the surface. These results reveal the efficiency of the oxidative coverage layer in retaining the rain water, it has a lower cost when compared to the other types of layer, offering larger availability of this layer as an alternative for a solution for the appropriate disposal of residues.

Keywords: oxidative coverage layer, permeability, suction, saturation

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Authors: Nouf Alharbi

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The electrospray deposition technique became an important method that enables fragile, nonvolatile molecules to be deposited in situ in high vacuum environments. Furthermore, it is considered one of the ways to close the gap between basic surface science and molecular engineering, which represents a gradual change in the range of scientist research. Also, this paper talked about one of the most important techniques that have been developed and aimed for helping to further develop and characterize the electrospray by providing data collected using an image charge detection instrument. Image charge detection mass spectrometry (CDMS) is used to measure speed and charge distributions of the molecular ions. As well as, some data has been included using SIMION simulation to simulate the energies and masses of the molecular ions through the system in order to refine the mass-selection process.

Keywords: charge, deposition, electrospray, image, ions, molecules, SIMION

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Authors: Pejman Daryabor, Kamal Mohammadi

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In the present work, the study of vibration characteristics of a functionally graded thick hollow cylinder is investigated. The cylinder natural frequencies are obtained using Galerkin finite element method. The functionally graded cylinder is assumed to be made from many subcylinders. Each subcylinder is considered as an isotropic layer. Material’s properties in each layer are constant and functionally graded properties result by exponential function of layer radius in multilayer cylinder. To validate the FE results code, plane strain model of functionally graded cylinder are also modeled in ABAQUS. Analytical results are validated for both models. Also, a good agreement is found between the present results and those reported in the literature.

Keywords: natural frequency, functionally graded material, finite element method, thick cylinder

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Authors: Gerardo Arias, Richard Wall, Jamie Stevens

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Lucilia bufonivora Moniez, is an obligate parasite of toads and frogs widely distributed in Europe. Its sister taxon Lucilia silvarum Meigen behaves mainly as a carrion breeder in Europe, however it has been reported as a facultative parasite of amphibians. These two closely related species are morphologically almost identical, which has led to misidentification, and in fact, it has been suggested that the amphibian myiasis cases by L. silvarum reported in Europe should be attributed to L. bufonivora. Both species remain poorly studied and their taxonomic relationships are still unclear. The identification of the larval specimens involved in amphibian myiasis with molecular tools and phylogenetic analysis of these two closely related species may resolve this problem. In this work seventeen unidentified larval specimens extracted from toad myiasis cases of the UK, the Netherlands and Switzerland were obtained, their COX1 (mtDNA) and EF1-α (Nuclear DNA) gene regions were amplified and then sequenced. The 17 larval samples were identified with both molecular markers as L. bufonivora. Phylogenetic analysis was carried out with 10 other blowfly species, including L. silvarum samples from the UK and USA. Bayesian Inference trees of COX1 and a combined-gene dataset suggested that L. silvarum and L. bufonivora are separate sister species. However, the nuclear gene EF1-α does not appear to resolve their relationships, suggesting that the rates of evolution of the mtDNA are much faster than those of the nuclear DNA. This work provides the molecular evidence for successful identification of L. bufonivora and a molecular analysis of the populations of this obligate parasite from different locations across Europe. The relationships with L. silvarum are discussed.

Keywords: calliphoridae, molecular evolution, myiasis, obligate parasitism

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Authors: Jiahui Song

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The use of high-intensity, nanosecond electric pulses has been a recent development in biomedical. High-intensity (∼100 kV/cm), nanosecond duration-pulsed electric fields have been shown to induce cellular electroporation. This will lead to an increase in transmembrane conductivity and diffusive permeability. These effects will also alter the electrical potential across the membrane. The applications include electrically triggered intracellular calcium release, shrinkage of tumors, and temporary blockage of the action potential in nerves. In this research, the dynamics of pore formation with the presence of an externally applied electric field is studied on the basis of molecular dynamics (MD) simulations using the GROMACS package. MD simulations show pore formation occurs for a pulse with the amplitude of 0.5V/nm at 1ns at temperature 316°K. Also increasing temperatures facilitate pore formation. When the temperature is increased to 323°K, pore forms at 0.75ns with the pulse amplitude of 0.5V/nm. For statistical significance, a total of eight MD simulations are carried out with different starting molecular velocities for each simulation. Also, actual experimental observations are compared against MD simulation results.

Keywords: molecular dynamics, high-intensity, nanosecond, electroporation

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Authors: Evrim Colak, Andriy E. Serebryannikov, Pavel V. Usik, Ekmel Ozbay

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Working with a dielectric photonic crystal (PC) structure which does not include surface corrugations, unidirectional transmission and dual-beam splitting are observed under normal incidence as a result of the strong diffractions caused by the embedded defect layer. The defect layer has twice the period of the regular PC segments which sandwich the defect layer. Although the PC has even number of rows, the structural symmetry is broken due to the asymmetric placement of the defect layer with respect to the symmetry axis of the regular PC. The simulations verify that efficient splitting and occurrence of strong diffractions are related to the dispersion properties of the Floquet-Bloch modes of the photonic crystal. Unidirectional and bi-directional splitting, which are associated with asymmetric transmission, arise due to the dominant contribution of the first positive and first negative diffraction orders. The effect of the depth of the defect layer is examined by placing single defect layer in varying rows, preserving the asymmetry of PC. Even for deeply buried defect layer, asymmetric transmission is still valid even if the zeroth order is not coupled. This transmission is due to evanescent waves which reach to the deeply embedded defect layer and couple to higher order modes. In an additional selected performance, whichever surface is illuminated, i.e., in both upper and lower surface illumination cases, incident beam is split into two beams of equal intensity at the output surface where the intensity of the out-going beams are equal for both illumination cases. That is, although the structure is asymmetric, symmetric bidirectional transmission with equal transmission values is demonstrated and the structure mimics the behavior of symmetric structures. Finally, simulation studies including the examination of a coupled-cavity defect for two different permittivity values (close to the permittivity values of GaAs or Si and alumina) reveal unidirectional splitting for a wider band of operation in comparison to the bandwidth obtained in the case of a single embedded defect layer. Since the dielectric materials that are utilized are low-loss and weakly dispersive in a wide frequency range including microwave and optical frequencies, the studied structures should be scalable to the mentioned ranges.

Keywords: asymmetric transmission, beam deflection, blazing, bi-directional splitting, defect layer, dual beam splitting, Floquet-Bloch modes, isofrequency contours, line defect, oblique incidence, photonic crystal, unidirectionality

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Authors: Emma K. Sales, Nilda G. Butardo

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The project was undertaken to determine the effects of modified tissue culture protocols e.g. age of culture and hormone levels (2,4-D) in generating somaclonal variation. Moreover, the utility of molecular markers (SSR and MSAP) in sorting off types/somaclones were investigated. Results show that somaclonal variation is in effect due to prolonged subculture and high 2,4-D concentration. The resultant variation was observed to be due to high level of methylation events specifically cytosine methylation either at the internal or external cytosine and was identified by methylation sensitive amplification polymorphism (MSAP). Simple sequence repeats (SSR) on the other hand, was able to associate a marker to a trait of interest. These therefore, show that molecular markers can be an important tool in sorting out variation/mutants at an early stage.

Keywords: methylation, MSAP, somaclones, SSR, subculture, 2, 4-D

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Authors: Lin Gong, Holger Göbel

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In the present study, we have investigated the influence of UV/ozone treatment on pentacene-based organic field effect transistors (OFETs) with a bilayer gate dielectric. The OFETs for this study were fabricated on heavily n-doped Si substrates with a thermally deposited SiO2 dielectric layer (300nm). On the SiO2 dielectric a very thin (≈ 15nm) buffer layer of polystyrene (PS) was first spin-coated and then treated by UV/ozone to modify the surface prior to the deposition of pentacene. We found out that by extending the UV/ozone treatment time the threshold voltage of the OFETs was monotonically shifted towards positive values, whereas the field effect mobility first decreased but eventually reached a stable value after a treatment time of approximately thirty seconds. Since the field effect mobility of the UV/ozone treated bilayer OFETs was found to be higher than the value of a comparable transistor with a single layer dielectric, we propose that the bilayer (SiO2/PS) structure can be used to shift the threshold voltage to a desired value without sacrificing field effect mobility.

Keywords: buffer layer, organic field effect transistors, threshold voltage, UV/ozone treatment

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Authors: Badar Muneer, Waseem Shabir, Faisal Karim Shaikh

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Substrate Integrated waveguide based 6-element array of Planar Inverted F antenna (PIFA) has been presented and analyzed parametrically in this paper. The antenna is fed with coupled transverse slots on a plate laminated waveguide cavity to ensure wide bandwidth and simplicity of feeding network. The two-layer structure has one layer dedicated for feeding network and the top layer dedicated for radiating elements. It has been demonstrated that the presented feeding technique for feeding such class of array antennas can be far simple in structure and miniaturized in size when it comes to designing large phased array antenna systems. A good return loss and standing wave ratio of 2:1 has been achieved while maintaining properties of typical PIFA.

Keywords: feeding network, laminated waveguide, PIFA, transverse slots

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Authors: Pankhuri Bansal, Sanjeev Kumar

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We examined the exotic role of electrical poling of layered BCZT-NZFO bulk composite for sustainable advancement of magnetoelectric (ME) technology. Practically, it seems quite difficult to access the full potential of ME composites due to their weak ME coupling performances. Using a standard poling protocol, we successfully deployed the coupling performance of laminated ME composite, comprised of a ferroelectric (FE) layer of BCZT and a ferrite layer of NZFO. However, the ME coupling constant of laminated composite is optimized by lowering the volume fraction of the FE component to strengthen the mechanical strain in the piezoelectric layer while fixing the thickness of the magnetostrictive ferrite layer. Here, we employed systematic zero field cooled (ZFC) and field cooled (FC) electrical poling protocol on morphotropic phase boundary (MPB) based BCZT composition, well-appreciated for it’s remarkable electromechanical activity. We report a record augmentation in magnetoelectric coupling as a consequence of a prudent field-cooled poling mechanism. On the basis of our findings, we emphasize that the degree of magnetoelectricity may be significantly improved for the miniaturization of efficient devices via proper execution of the poling technique.

Keywords: magnetoelectric, lead-free, ferroelctric, ferromagnetic, energy harvesting

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Authors: Nabaa M. Abdul Rahim, Mohammed A.Kadhim, Fadhil K. Fuliful

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A biocompatible layer is prepared from calcium phosphate, which plays a role in building damaged bones and is used in many applications. In this research, calcium phosphate is coated on stainless steel substrates (SS 316) by using the flame coating. FE-SEM images show that the behavior of the sample surfaces varies with distance, at 3cm, appeared with nanostructures of bumps shaped of diameter about 317 nm. The contents of the elements are analyzed by energy-dispersive X-ray spectroscopy (EDX). The chemical elements C, Ca, Fe, Ni, Cr, Mn and O corresponding to calcium phosphate and the alloy are revealed by EDX analysis of the coating layer. XRD patterns for the calcium phosphate layers indicate the formation of the Hap layer on the deposited layers. The samples are immersed in a solution of simulated body fluids (SBF) for 21 days to examine the biocompatibility, as the tests show that the calcium phosphate ratio of 1.65 is the appropriate and biocompatible ratio in the human body. The assays show antibacterial activity using the diffusion disk procedure. On the surface of the agar, observed infested E.coli bacteria and incubated for 24 hours at 37°C. Bacteria grow on the entire agar rather than in some areas around some samples at a distance of 3 cm from the flame hole.

Keywords: biomaterial, flame coating, antibacterial activity, stainless steel

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Authors: Louis Nahimana

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Most maps are in a raster or pdf format and it is not easy to get vector layers of published maps. Faced to the production of geological simplified map of the northern Lake Tanganyika countries without geological information in vector format, I tried a method of obtaining vector layers from raster layers created from geological maps of Rwanda and DR Congo in pdf and jpg format. The procedure was as follows: The original raster maps were georeferenced using ArcGIS10.2. Under Adobe Photoshop, map areas with the same color corresponding to a lithostratigraphic unit were selected all over the map and saved in a specific raster layer. Using the same image processing software Adobe Photoshop, each RGB raster layer was converted in grayscale type and improved before importation in ArcGIS10. After georeferencing, each lithostratigraphic raster layer was transformed into a multitude of polygons with the tool "Raster to Polygon (Conversion)". Thereafter, tool "Aggregate Polygons (Cartography)" allowed obtaining a single polygon layer. Repeating the same steps for each color corresponding to a homogeneous rock unit, it was possible to reconstruct the simplified geological constitution of Rwanda and the Democratic Republic of Congo in vector format. By using the tool «Append (Management)», vector layers obtained were combined with those from Burundi to achieve vector layers of the geology of the « Northern Lake Tanganyika countries ».

Keywords: creating raster layer under image processing software, raster to polygon, aggregate polygons, adobe photoshop

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Authors: Hina Verma, Karine Le Guen, Renaud Dalaunay, Iyas Ismail, Vita Ilakovac, Jean Pascal Rueff, Yunlin Jacques Zheng, Philippe Jonnard

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To the extent of our knowledge, X-ray emission spectroscopy (XES) has been applied in the soft x-ray region (photon energy ≤ 2 keV) to study the buried layers and interfaces of stacks of nanometer-thin films. Now we extend the methodology to study the buried interfaces in the hard X-ray region (i.e., ≥ five keV). The emission spectra allow us to study the interactions between elements in the buried layers from the analysis of their valence states, thereby providing sensitive information about the physical-chemical environment of the emitting element in multilayers. We exploit the chemical sensitivity of XES to study the interfaces between Fe and Si layers in the Fe/Si multilayer from the Fe Kβ₂,₅ emission spectra (7108 eV). The Fe Kβ₅ emission line results from the electronic transition from occupied 3d to 1s levels (i.e., valence to core transition) and is hence sensitive to the chemical state of emitting Fe atoms. The comparison of emission spectra recorded for Fe/Si multilayer with Fe and FeSi₂ references reveal the formation of FeSi₂ at the Fe-Si interfaces inside the multilayer stack. The interfacial thickness was calculated to be 1.4 ± 0.2 nm by taking into consideration the intensity of Fe atoms emitted from the interface and the Fe layer. The formation of FeSi₂ at the interface was further confirmed by the X-ray diffraction and X-ray photoelectron spectroscopy done on the Fe/Si multilayer. Hence, we can conclude that the XES in the hard X-ray range could be used to study multilayers and their interfaces and obtain information both qualitatively and quantitatively.

Keywords: buried interfaces, hard X-ray emission spectroscopy, X-ray diffraction, X-ray photoelectron spectroscopy

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Authors: Z. Bayat

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A quantitative structure–property relationship (QSPR) study was performed to develop models those relate the structures of 65 Kovats retention index (RI) of adamantane derivatives. Molecular descriptors derived solely from 3D structures of the molecular compounds. The usefulness of the quantum chemical descriptors, calculated at the level of the DFT theories using 6-311+G** basis set for QSAR study of adamantane derivatives was examined. The use of descriptors calculated only from molecular structure eliminates the need to experimental determination of properties for use in the correlation and allows for the estimation of RI for molecules not yet synthesized. The prediction results are in good agreement with the experimental value. A multi-parametric equation containing maximum Four descriptors at B3LYP/6-31+G** method with good statistical qualities (R2train=0.913, Ftrain=97.67, R2test=0.770, Ftest=3.21, Q2LOO=0.895, R2adj=0.904, Q2LGO=0.844) was obtained by Multiple Linear Regression using stepwise method.

Keywords: DFT, adamantane, QSAR, Kovat

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Authors: Qiming Wang

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Dynamic polymer networks (DPNs) crosslinked by dynamic bonds have received intensive attention because of their special crack-healing capability. Diverse DPNs have been synthesized using a number of dynamic bonds, including dynamic covalent bond, hydrogen bond, ionic bond, metal-ligand coordination, hydrophobic interaction, and others. Despite the promising success in the polymer synthesis, the fundamental understanding of their self-healing mechanics is still at the very beginning. Especially, a general analytical model to understand the interfacial self-healing behaviors of DPNs has not been established. Here, we develop polymer-network based analytical theories that can mechanistically model the constitutive behaviors and interfacial self-healing behaviors of DPNs. We consider that the DPN is composed of interpenetrating networks crosslinked by dynamic bonds. bonds obey a force-dependent chemical kinetics. During the self-healing process, we consider the The network chains follow inhomogeneous chain-length distributions and the dynamic polymer chains diffuse across the interface to reform the dynamic bonds, being modeled by a diffusion-reaction theory. The theories can predict the stress-stretch behaviors of original and self-healed DPNs, as well as the healing strength in a function of healing time. We show that the theoretically predicted healing behaviors can consistently match the documented experimental results of DPNs with various dynamic bonds, including dynamic covalent bonds (diarylbibenzofuranone and olefin metathesis), hydrogen bonds, and ionic bonds. We expect our model to be a powerful tool for the self-healing community to invent, design, understand, and optimize self-healing DPNs with various dynamic bonds.

Keywords: self-healing polymers, dynamic covalent bonds, hydrogen bonds, ionic bonds

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Authors: N. M. Arifin, S. P. M. Isa, R. Nazar, N. Bachok, F. M. Ali, I. Pop

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In this paper, the steady forced convection boundary layer flow of a Casson fluid past a moving permeable semi-infinite flat plate beneath a uniform free stream is investigated. The mathematical problem reduces to a pair of noncoupled ordinary differential equations by similarity transformation, which is then solved numerically using the shooting method. Both the cases when the plate moves into or out of the origin are considered. Effects of the non-Newtonian (Casson) parameter, moving parameter, suction or injection parameter and Eckert number on the flow and heat transfer characteristics are thoroughly examined. Dual solutions are found to exist for each value of the governing parameters.

Keywords: forced convection, Casson fluids, moving flat plate, boundary layer

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Authors: Seyyed Feisal Asbaghian Namin, Reza Pilafkan, Mahmood Kaffash Irzarahimi

Abstract:

TThis paper considers vibration of single-layered graphene sheets using molecular dynamics (MD) and nonlocal elasticity theory. Based on the MD simulations, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), an open source software, is used to obtain fundamental frequencies. On the other hand, governing equations are derived using nonlocal elasticity and first order shear deformation theory (FSDT) and solved using generalized differential quadrature method (GDQ). The small-scale effect is applied in governing equations of motion by nonlocal parameter. The effect of different side lengths, boundary conditions and nonlocal parameter are inspected for aforementioned methods. Results are obtained from MD simulations is compared with those of the nonlocal elasticity theory to calculate appropriate values for the nonlocal parameter. The nonlocal parameter value is suggested for graphene sheets with various boundary conditions. Furthermore, it is shown that the nonlocal elasticity approach using classical plate theory (CLPT) assumptions overestimates the natural frequencies.

Keywords: graphene sheets, molecular dynamics simulations, fundamental frequencies, nonlocal elasticity theory, nonlocal parameter

Procedia PDF Downloads 518

Authors: Rabitah Zakaria, Chan M. Luan, Nor Hakimah Ramly

Abstract:

The extraction of vegetable oil using aqueous extraction process assisted by ionic extended surfactant has been investigated as an alternative to hexane extraction. However, the ionic extended surfactant has not been commercialised and its safety with respect to food processing is uncertain. Hence, food-grade non-ionic surfactants (Tween 20, Span 20, and Span 80) were proposed for the extraction of residual oil from palm-pressed mesocarp fibre. Palm-pressed mesocarp fibre contains a significant amount of residual oil ( 5-10 wt %) and its recovery is beneficial as the oil contains much higher content of vitamin E, carotenoids, and sterols compared to crude palm oil. In this study, the formulation of food-grade surfactants using a combination of high hydrophilic-lipophilic balance (HLB) surfactants and low HLB surfactants to produce micro-emulsion with very low interfacial tension (IFT) was investigated. The suitable surfactant formulation was used in the oil extraction process and the efficiency of the extraction was correlated with the IFT, droplet size and viscosity. It was found that a ternary surfactant mixture with a HLB value of 15 (82% Tween 20, 12% Span 20 and 6% Span 80) was able to produce micro-emulsion with very low IFT compared to other HLB combinations. Results suggested that the IFT and droplet size highly affect the oil recovery efficiency. Finally, optimization of the operating parameters shows that the highest extraction efficiency of 78% was achieved at 1:31 solid to liquid ratio, 2 wt % surfactant solution, temperature of 50˚C, and 50 minutes contact time.

Keywords: food-grade surfactants, aqueous extraction of residual oil, palm-pressed mesocarp fibre, interfacial tension

Procedia PDF Downloads 387

Authors: M. Rahimnejad, B. Vahidi, B. Ebrahimi Hoseinzadeh, F. Yazdian, P. Motamed Fath, R. Jamjah

Abstract:

In this study, we developed and simulated nano-drug delivery systems efficacy in compare to free drug prescription. Computational models can be utilized to accelerate experimental steps and control the experiments high cost. Molecular dynamics simulation (MDS), in particular NAMD was utilized to better understand the anti-cancer drug interaction with cell membrane model. Paclitaxel (PTX) and dipalmitoylphosphatidylcholine (DPPC) were selected for the drug molecule and as a natural phospholipid nanocarrier, respectively. This work focused on two important interaction parameters between molecules in terms of center of mass (COM) and van der Waals interaction energy. Furthermore, we compared the simulation results of the PTX interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane. The molecular dynamic analysis resulted in low energy between the nanocarrier and the cell membrane as well as significant decrease of COM amount in the nanocarrier and the cell membrane system during the interaction. Thus, the drug vehicle showed notably better interaction with the cell membrane in compared to free drug interaction with the cell membrane.

Keywords: anti-cancer drug, center of mass, interaction energy, molecular dynamics simulation, nanocarrier

Procedia PDF Downloads 335

Authors: Ruquan You, Haiwang Li, Zhi Tao

Abstract:

A time-resolved particle image velocimetry (PIV) system is developed to investigate the boundary layer flow with the effect of rotating Coriolis and buoyancy force. This time-resolved PIV system consists of a 10 Watts continuous laser diode and a high-speed camera. The laser diode is able to provide a less than 1mm thickness sheet light, and the high-speed camera can capture the 6400 frames per second with 1024×1024 pixels. The whole laser and the camera are fixed on the rotating facility with 1 radius meters and up to 500 revolutions per minute, which can measure the boundary flow velocity in the rotating channel with and without ribs directly at rotating conditions. To investigate the effect of buoyancy force, transparent heater glasses are used to provide the constant thermal heat flux, and then the density differences are generated near the channel wall, and the buoyancy force can be simulated when the channel is rotating. Due to the high temporal and spatial resolution of the system, the proper orthogonal decomposition (POD) can be developed to analyze the characteristic of the turbulent boundary layer flow at rotating conditions. With this rotating facility and PIV system, the velocity profile, Reynolds shear stress, spatial and temporal correlation, and the POD modes of the turbulent boundary layer flow can be discussed.

Keywords: rotating facility, PIV, boundary layer flow, spatial and temporal resolution

Procedia PDF Downloads 177