Search results for: droplet pair

Authors: Mohamed Ayoub

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The structures and energetics of various isomeric hydrogen bonded dimers, such as (FH…OC, FH…CO), (FH…CNH, FH…NCH), (FH…N2O, FH…ON2), and (FH…NHCO, FH…OCNH) have been investigated using DFT B3LYP with aug-cc-pVTZ basis set and by natural bond orbital (NBO) analysis. For each isomeric pair we calculated: H-bond energy (ΔEB…H), charge-transfer (QCT), where B is atom bearing lone-pairs in CO, CNH, NCH, N2O, and NHCO, H-bond distances (RB…H), the elongation of HF bond (ΔRHF) and the red-shift of HF stretching frequency (ΔVHF). We conclude that the principle difference in the relative stability between each isomeric pair is attributed to distinctive interaction of carbon and oxygen lone pairs of CO, carbon and nitrogen lone-pairs of CNH and NCH, and nitrogen and oxygen lone pairs of N2O and NHCO into the unfilled antibond on HF (σ*HF).

Keywords: charge transfer, computational chemistry, isomeric hydrogen bond, natural bond orbital

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Authors: Konstantin Nefedev, Petr Andriushchenko

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Usually under the frustrated magnetics, it understands such materials, in which ones the interaction between located magnetic moments or spins has competing character, and can not to be satisfied simultaneously. The most well-known and simplest example of the frustrated system is antiferromagnetic Ising model on the triangle. Physically, the existence of frustrations means, that one cannot select all three pairs of spins anti-parallel in the basic unit of the triangle. In physics of the interacting particle systems, the vector models are used, which are constructed on the base of the pair-interaction law. Each pair interaction energy between one-component vectors can take two opposite in sign values, excluding the case of zero. Mathematically, the existence of frustrations in system means that it is impossible to have all negative energies of pair interactions in the Hamiltonian even in the ground state (lowest energy). In fact, the frustration is the excitation, which leaves in system, when thermodynamics does not work, i.e. at the temperature absolute zero. The origin of the frustration is the presence at least of one ''unsatisfied'' pair of interacted spins (magnetic moments). The minimal relative quantity of these excitations (relative quantity of frustrations in ground state) can be used as parameter of frustration. If the energy of the ground state is Egs, and summary energy of all energy of pair interactions taken with a positive sign is Emax, that proposed frustration parameter pf takes values from the interval [0,1] and it is defined as pf=(Egs+Emax)/2Emax. For antiferromagnetic Ising model on the triangle pf=1/3. We calculated the parameters of frustration in thermodynamic limit for different 2D periodical structures of Ising dipoles, which were on the ribs of the lattice and interact by means of the long-range dipolar interaction. For the honeycomb lattice pf=0.3415, triangular - pf=0.2468, kagome - pf=0.1644. All dependencies of frustration parameter from 1/N obey to the linear law. The given frustration parameter allows to consider the thermodynamics of all magnetic systems from united point of view and to compare the different lattice systems of interacting particle in the frame of vector models. This parameter can be the fundamental characteristic of frustrated systems. It has no dependence from temperature and thermodynamic states, in which ones the system can be found, such as spin ice, spin glass, spin liquid or even spin snow. It shows us the minimal relative quantity of excitations, which ones can exist in system at T=0.

Keywords: frustrations, parameter of order, statistical physics, magnetism

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Authors: Benyamin Ahmadnia, Javier Serrano

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In this paper we compare two different approaches for translating from Persian to Spanish, as a language pair with scarce parallel corpus. The first approach involves direct transfer using an statistical machine translation system, which is available for this language pair. The second approach involves translation through English, as a pivot language, which has more translation resources and more advanced translation systems available. The results show that, it is possible to achieve better translation quality using English as a pivot language in either approach outperforms direct translation from Persian to Spanish. Our best result is the pivot system which scores higher than direct translation by (1.12) BLEU points.

Keywords: statistical machine translation, direct translation approach, pivot language translation approach, parallel corpus

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Authors: Ijaz Ahmed, Anwar Zada, Muhammad Waqas, M. U. Ashraf

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We demonstrate the performance of a very efficient tagger applies on hadronically decaying top quark pairs as signal based on deep neural network algorithms and compares with the QCD multi-jet background events. A significant enhancement of performance in boosted top quark events is observed with our limited computing resources. We also compare modern machine learning approaches and perform a multivariate analysis of boosted top-pair as well as single top quark production through weak interaction at √s = 14 TeV proton-proton Collider. The most relevant known background processes are incorporated. Through the techniques of Boosted Decision Tree (BDT), likelihood and Multlayer Perceptron (MLP) the analysis is trained to observe the performance in comparison with the conventional cut based and count approach

Keywords: top tagger, multivariate, deep learning, LHC, single top

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Authors: Renata Gerhardt, Detlev Belder

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Raman spectroscopy has attracted much attention as a structurally descriptive and label-free detection method. It is particularly suited for chemical analysis given as it is non-destructive and molecules can be identified via the fingerprint region of the spectra. In this work possibilities are investigated how to integrate Raman spectroscopy as a detection method for chip-based chromatography, making use of a droplet interface. A demanding task in lab-on-a-chip applications is the specific and sensitive detection of low concentrated analytes in small volumes. Fluorescence detection is frequently utilized but restricted to fluorescent molecules. Furthermore, no structural information is provided. Another often applied technique is mass spectrometry which enables the identification of molecules based on their mass to charge ratio. Additionally, the obtained fragmentation pattern gives insight into the chemical structure. However, it is only applicable as an end-of-the-line detection because analytes are destroyed during measurements. In contrast to mass spectrometry, Raman spectroscopy can be applied on-chip and substances can be processed further downstream after detection. A major drawback of Raman spectroscopy is the inherent weakness of the Raman signal, which is due to the small cross-sections associated with the scattering process. Enhancement techniques, such as surface enhanced Raman spectroscopy (SERS), are employed to overcome the poor sensitivity even allowing detection on a single molecule level. In SERS measurements, Raman signal intensity is improved by several orders of magnitude if the analyte is in close proximity to nanostructured metal surfaces or nanoparticles. The main gain of lab-on-a-chip technology is the building block-like ability to seamlessly integrate different functionalities, such as synthesis, separation, derivatization and detection on a single device. We intend to utilize this powerful toolbox to realize Raman detection in chip-based chromatography. By interfacing on-chip separations with a droplet generator, the separated analytes are encapsulated into numerous discrete containers. These droplets can then be injected with a silver nanoparticle solution and investigated via Raman spectroscopy. Droplet microfluidics is a sub-discipline of microfluidics which instead of a continuous flow operates with the segmented flow. Segmented flow is created by merging two immiscible phases (usually an aqueous phase and oil) thus forming small discrete volumes of one phase in the carrier phase. The study surveys different chip designs to realize coupling of chip-based chromatography with droplet microfluidics. With regards to maintaining a sufficient flow rate for chromatographic separation and ensuring stable eluent flow over the column different flow rates of eluent and oil phase are tested. Furthermore, the detection of analytes in droplets with surface enhanced Raman spectroscopy is examined. The compartmentalization of separated compounds preserves the analytical resolution since the continuous phase restricts dispersion between the droplets. The droplets are ideal vessels for the insertion of silver colloids thus making use of the surface enhancement effect and improving the sensitivity of the detection. The long-term goal of this work is the first realization of coupling chip based chromatography with droplets microfluidics to employ surface enhanced Raman spectroscopy as means of detection.

Keywords: chip-based separation, chip LC, droplets, Raman spectroscopy, SERS

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Authors: Tokuei Sako, Paul-Antoine Hervieux

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The energy-level structure of a pair of electron and positron confined in a quasi-one-dimensional nano-scale potential well has been investigated focusing on its trend in the small limit of confinement strength ω, namely, the Wigner molecular regime. An anisotropic Gaussian-type basis functions supplemented by high angular momentum functions as large as l = 19 has been used to obtain reliable full configuration interaction (FCI) wave functions. The resultant energy spectrum shows a band structure characterized by ω for the large ω regime whereas for the small ω regime it shows an energy-level pattern dominated by excitation into the in-phase motion of the two particles. The observed trend has been rationalized on the basis of the nodal patterns of the FCI wave functions.

Keywords: confined systems, positron, wave function, Wigner molecule, quantum dots

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Authors: Dacheng Li, Bo Huang, Qinjin Han, Ming Li

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Remotely sensed imagery with the high spatial and temporal characteristics, which it is hard to acquire under the current land observation satellites, has been considered as a key factor for monitoring environmental changes over both global and local scales. On a basis of the limited high spatial-resolution observations, challenged studies called spatiotemporal fusion have been developed for generating high spatiotemporal images through employing other auxiliary low spatial-resolution data while with high-frequency observations. However, a majority of spatiotemporal fusion approaches yield to satisfactory assumption, empirical but unstable parameters, low accuracy or inefficient performance. Although the spatiotemporal fusion methodology via sparse representation theory has advantage in capturing reflectance changes, stability and execution efficiency (even more efficient when overcomplete dictionaries have been pre-trained), the retrieval of high-accuracy dictionary and its response to fusion results are still pending issues. In this paper, we employ additional image pairs (here each image-pair includes a Landsat Operational Land Imager and a Moderate Resolution Imaging Spectroradiometer acquisitions covering the partial area of Baotou, China) only into the coupled dictionary training process based on K-SVD (K-means Singular Value Decomposition) algorithm, and attempt to improve the fusion results of two existing sparse representation based fusion models (respectively utilizing one and two available image-pair). The results show that more eligible image pairs are probably related to a more accurate overcomplete dictionary, which generally indicates a better image representation, and is then contribute to an effective fusion performance in case that the added image-pair has similar seasonal aspects and image spatial structure features to the original image-pair. It is, therefore, reasonable to construct multi-dictionary training pattern for generating a series of high spatial resolution images based on limited acquisitions.

Keywords: spatiotemporal fusion, sparse representation, K-SVD algorithm, dictionary learning

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Authors: Astika Swastirani

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Chronological age estimation can be done by looking at the stage of growth and development of teeth from orthopantomogram and mandibular remodeling from lateral cephalogram. Mandibular morphological changes associated with the size and remodeling during growth is a strong indicator of age estimation. These changes can be observed with lateral cephalogram. Objective: To prove the difference between chronological age and age estimation using orthopantomogram (dental age) and lateral cephalogram (skeletal age). Methods: Sample consisted of 100 medical records, 100 orthopantomograms digital and 100 lateral cephalograms digital belongs to 50 male and 50 female of Airlangga University hospital of dentistry. Orthopantomogram were matched with London atlas and lateral cephalograms were observed by digital tracing. The difference of dental age and skeletal age was analyzed by pair t –test. Result: Result of the pair t-test between chronological age and dental age in male (p-value 0.002, p<0.05), in female (p-value 0.605, p>0.05). Result of pair t-test between the chronological age and skeletal age (variable length Condylion-Gonion, Gonion-Gnathion, Condylion-Gnathion in male (p-value 0.000, p<0.05) in female (variable Condylion-Gonion length (p-value 0.000, Condylion-Gnathion length (p-value 0,040) and Gonion-Gnathion length (p-value 0.493). Conclusion: Orthopantomogram with London atlas and lateral cephalograms with Gonion- Gnathion variable can be used for age estimation in female. Orthopantomogram with London atlas and lateral cephalograms with Condylion-Gonion variable, Gonion-Gnathion variable and Condylion-Gnathion can not be used for age estimation in male.

Keywords: age estimation, chronological age, dental age, skeletal age

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Authors: Sagar Pandit

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The present work focuses on the effect of various process parameters on the mechanical properties and microstructure of joints produced by continuous drive friction welding and linear friction welding. An attempt is made to investigate the feasibility of obtaining an acceptable weld joint between similar as well as dissimilar components and the microstructural changes have also been assessed once the good weld joints were considered (using Optical Microscopy and Scanning Electron Microscopy techniques). The impact of forging pressure in the microstructure of the weld joint has been studied and the variation in joint strength with varying forge pressure is analyzed. The weld joints were obtained two pair of dissimilar materials and one pair of similar materials, which are listed respectively as: Al-AA5083 & Cu-C101 (dissimilar), Aluminium alloy-3000 series & Mild Steel (dissimilar) and High Nitrogen Austenitic Stainless Steel pair (similar). Intermetallic phase formation was observed at the weld joints in the Al-Cu joint, which consequently harmed the properties of the joint (less tensile strength). It was also concluded that the increase in forging pressure led to both increment and decrement in the tensile strength of the joint depending on the similarity or dissimilarity of the components. The hardness was also observed to possess maximum as well as minimum values at the weld joint depending on the similarity or dissimilarity of workpieces. It was also suggested that a higher forging pressure is needed to obtain complete joining for the formation of the weld joint.

Keywords: forging pressure, friction welding, mechanical properties, microstructure

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Authors: K. R. Sultana, K. Pope, Y. S. Muzychka

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In recent years, the research of heat transfer or phase change phenomena of liquid water droplets experiences a growing interest in aircraft icing, power transmission line icing, marine icing and wind turbine icing applications. This growing interest speeding up the research from single to multiple droplet phenomena. Impingements of multiple droplets and the resulting solidification phenomena after impact on a very cold surface is computationally studied in this paper. The model used in the current study solves the flow equation, composed of energy balance and the volume fraction equations. The main aim of the study is to investigate the effects of several thermo-physical properties (density, thermal conductivity and specific heat) on droplets freezing. The outcome is examined by various important factors, for instance, liquid fraction, total freezing time, droplet temperature and total heat transfer rate in the interface region. The liquid fraction helps to understand the complete phase change phenomena during solidification. Temperature distribution and heat transfer rate help to demonstrate the overall thermal exchange behaviors between the droplets and substrate surface. Findings of this research provide an important technical achievement for ice modeling and prediction studies.

Keywords: droplets, CFD, thermos-physical properties, solidification

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Authors: Lingling Shui, Shuting Xie

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As alternatives to electronic devices, optically active structures from responsive nanomaterials offer great opportunity buildup smart functional sensors. Hereby, we report on droplet microfluidics enabled construction and application of photonic microcapsules (PMCs) for colorimetric temperature microsensors, enabling miniaturization for injectable local micro-area sensing and integration for large-area sensing. Monodispersed PMCs are produced by in-situ photopolymerization of hydrogel shells of cholesteric liquid crystal (CLC)-in-water-in-oil double emulsion droplets prepared using microfluidic devices, with controllable physical structures and chemical compositions. Constructed PMCs exhibit thermal responsive structural color according to the selective Bragg reflection of CLC’s periodical helical structures within the microdroplet’s spherical confinement. Constructed PMCs with tunable size and composition have been successfully applied for monitoring the living cell extracellular temperature via co-incubation with cell suspension, and for detecting human body temperature via a flexible device from assembled PMCs. These PMCs could be flexibly applied in either micro-environment or large-area surface, enabling wide applications for precision temperature monitoring biological activities (e.g. cells or organs), optoelectronic devices working conditions (e.g. temperature indicators under extreme conditions), and etc.

Keywords: droplet, microfluidics, assembly, soft materials, microsensor

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Authors: Bing Shi, Raymond A. Conley, Jun Qian, Xianbo Shi, Steve Heald, Lahsen Assoufid

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A pair of Kirkpatrick-Baez (KB) mirrors were designed and fabricated for experiments within a hard x-ray energy range lower than 20 kev at beamline 20-ID in a synchrotron radiation facility, Advanced Photon Source (APS). The KB mirrors were deposited with Rhodium thin films using a customized designed and self-built magnetron sputtering system. The purpose of these mirrors is to focus the x-ray beam down to 1 micron. This is the first pair of Rhodium-coated KB mirrors with elliptical shape that was fabricated using the profile coating technique. The profile coating technique is to coat the substrate with designed shape using masks during the deposition. The mirrors were equipped at the beamline and achieved the designed focusing requirement. The details of the mirror design, the fabrication process, and the customized magnetron sputtering deposition system will be discussed.

Keywords: magnetron-sputtering deposition, focusing optics, x-ray, rhodium thin film

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Authors: Yana Xiao

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The invention of Triboelectric Nanogenerators (TENGs) provides an effective approach to the sustainable power of energy. Liquid-solid interfaces-based TENGs have been researched in virtue of less friction for harvesting energy from raindrops, rivers, and oceans in the form of water flows. However, TENGs based on droplets have rarely been investigated. In this study, we have proposed a new kind of droplet tube-based TENG (DT-TENG) with free-standing and reformative grating electrodes. Both straight and curved DT-TENGs were designed, fabricated, and evaluated, including straight tubes TENG with 27 electrodes and curved tubes TENG of 25cm radius curvature- at the inclination of 30°, 45° and 60° respectively. Different materials and hydrophobicity treatments for the tubes have also been studied, together with a discussion on the mechanism and applications of DT-TENGs. As different types of liquid discrepant energy performance, this kind of DT-TENG can be potentially used in laboratories to identify liquid or solvent. In addition, a smart fishing float is contrived, which can recognize different levels of movement speeds brought about by different weights and generate corresponding electric signals to remind the angler. The electric generation performance when using a PVC helix tube around a cylinder is similar in straight situations under the inclination of 45° in this experiment. This new structure changes the direction of a water drop or flows without losing kinetic energy, which makes utilizing Helix-Tube-TENG to harvest energy from different building morphologies possible.

Keywords: triboelectric nanogenerator, energy harvest, liquid tribomaterial, structure innovation

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

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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

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Authors: Dong Zhao

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Even though the recent claim of room temperature superconductivity by LK-99 was confirmed an unsuccessful attempt, this work reawakened people’s century striving to get applicable superconductors with Tc of room temperature or higher and under ambient pressure. One of the efforts was focusing on exploring the thorium salts. This is because certain thorium compounds revealed an unusual property of having both high electrical conductivity and diamagnetism or the so-called “coexistence of high electrical conductivity and diamagnetism.” It is well known that this property of the coexistence of high electrical conductivity and diamagnetism is held by superconductors because of the electron pairings. Consequently, the likelihood for these thorium compounds to have superconducting properties becomes great. However, as a surprise, these thorium salts possess this property at room temperature and atmosphere pressure. This gives rise to solid evidence for these thorium compounds to be room-temperature superconductors without a need for external pressure. Among these thorium compound superconductors claimed in that work, thorium di-iodide (ThI₂) is a unique one and has received comprehensive discussion. ThI₂ was synthesized and structurally analyzed by the single crystal diffraction method in the 1960s. Its special property of coexistence of high electrical conductivity and diamagnetism was revealed. Because of this unique property, a special molecular configuration was sketched. Except for an ordinary oxidation of +2 for the thorium cation, the thorium’s oxidation state in ThI₂ is +4. According to the experimental results, ThI₂‘s actual molecular configuration was determined as an unusual one of [Th4+(e-)2](I-)2. This means that the ThI₂ salt’s cation is composed of a [Th4+(e-)2]2+ cation core. In other words, the cation of ThI₂ is constructed by combining an oxidation state +4 of the thorium atom and a pair of electrons or an electron lone pair located on the thorium atom. This combination of the thorium atom and the electron lone pair leads to an oxidation state +2 for the [Th4+(e-)2]2+ cation core. This special construction of the thorium cation is very distinctive, which is believed to be the factor that grants ThI₂ the room temperature superconductivity. Actually, the key for ThI₂ to become a room-temperature superconductor is this characteristic electron lone pair residing on the thorium atom along with the formation of a network constructed by the thorium atoms. This network specializes in a way that allows the electron lone pairs to hop over it and, thus, to generate the supercurrent. This work will discuss, in detail, the special electrical and magnetic properties of ThI₂ as well as its structural features at ambient conditions. The exploration of how the electron pairing in combination with the structurally specialized network works together to bring ThI₂ into a superconducting state. From the experimental results, strong evidence has definitely pointed out that the ThI₂ should be a superconductor, at least at room temperature and under atmosphere pressure.

Keywords: co-existence of high electrical conductivity and diamagnetism, electron lone pair, room temperature superconductor, special molecular configuration of thorium di-iodide ThI₂

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Authors: Aimad Koulali

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Flow structure evolution around a single pair of Delta vortex generators (VGs) is studied numerically. For laminar, transient, and turbulent flow regimes, numerical simulations have been performed in a duct with a pair of Delta vortex generators. The finiteelementmethodwasused to simulate the flow. To formulate the fluid structure interaction problem, the ALE formulation was used. The aim of this study is to provide a detailed insight into the generation and dissipation of longitudinal vortices over a wide range of flow regimes, including the laminar-turbulent transition. A wide range of parameters has been exploited to describe the inducedphenomenawithin the flow. Weexaminedvariousparametersdepending on the VG geometry, the flow regime, and the channel geometry. A detailed analysis of the turbulence and wall shear stress properties has been evaluated. The results affirm that there are still optimal values to obtain better performing vortices in order to improve the exchange performance.

Keywords: finte element method, deformable vortex generator, numerical analysis, fluid structure interaction, ALE formlation, turbulent flow

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Authors: Lotfi O. Gargab, Ruichong R. Zhang

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A wave-based framework is presented for modeling seismic motion in multistory buildings and using measured response for system identification which can be utilized to extract important information regarding structure integrity. With one pair of building response at two locations, a generalized model response is formulated based on wave propagation features and expressed as frequency and time response functions denoted, respectively, as GFRF and GIRF. In particular, GIRF is fundamental in tracking arrival times of impulsive wave motion initiated at response level which is dependent on local model properties. Matching model and measured-structure responses can help in identifying model parameters and infer building properties. To show the effectiveness of this approach, the Millikan Library in Pasadena, California is identified with recordings of the Yorba Linda earthquake of September 3, 2002.

Keywords: system identification, continuous-discrete mass modeling, damage detection, post-earthquake

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Authors: Milica Karadzic, Lidija Jevric, Sanja Podunavac-Kuzmanovic, Strahinja Kovacevic, Aleksandra Tepic-Horecki, Zdravko Sumic

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In this paper, the influence of six different phytochemical content (phenols, carotenoids, chlorophyll a, chlorophyll b, chlorophyll a + b and vitamin C) on antioxidant potential of Murai and Levistro lettuce varieties was evaluated. Variable selection was made by generalized pair correlation method (GPCM) as a novel ranking method. This method is used for the discrimination between two variables that almost equal correlate to a dependent variable. Fisher’s conditional exact and McNemar’s test were carried out. Established multiple linear (MLR) models were statistically evaluated. As the best phytochemicals for the antioxidant potential prediction, chlorophyll a, chlorophyll a + b and total carotenoids content stand out. This was confirmed through both GPCM and MLR, predictive ability of obtained MLR can be used for antioxidant potential estimation for similar lettuce samples. This article is based upon work from the project of the Provincial Secretariat for Science and Technological Development of Vojvodina (No. 114-451-347/2015-02).

Keywords: antioxidant activity, generalized pair correlation method, lettuce, regression analysis

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Authors: M. Kowalik, J. Masternak, K. Kazimierczuk, O. V. Khavryuchenko, B. Kupcewicz, B. Barszcz

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Recently, the growing interest of chemists in metal-organic coordination polymers (MOCPs) is primarily derived from their intriguing structures and potential applications in catalysis, gas storage, molecular sensing, ion exchanges, nonlinear optics, luminescence, etc. Currently, we are devoting considerable effort to finding the proper method of synthesizing new coordination polymers containing S- or N-heteroaromatic carboxylates as linkers and characterizing the obtained Pb(II) compounds according to their structural diversity, luminescence, and thermal properties. The choice of Pb(II) as the central ion of MOCPs was motivated by several reasons mentioned in the literature: i) a large ionic radius allowing for a wide range of coordination numbers, ii) the stereoactivity of the 6s2 lone electron pair leading to a hemidirected or holodirected geometry, iii) a flexible coordination environment, and iv) the possibility to form secondary bonds and unusual non-covalent interactions, such as classic hydrogen bonds and π···π stacking interactions, as well as nonconventional hydrogen bonds and rarely reported tetrel bonds, Pb(lone pair)···π interactions, C–H···Pb agostic-type interactions or hydrogen bonds, and chelate ring stacking interactions. Moreover, the construction of coordination polymers requires the selection of proper ligands acting as linkers, because we are looking for materials exhibiting different network topologies and fluorescence properties, which point to potential applications. The reaction of Pb(NO₃)₂ with 1H-pyrrole-2-carboxylic acid (2prCOOH) leads to the formation of a new four-nuclear Pb(II) polymer, [Pb4(2prCOO)₈(H₂O)]ₙ, which has been characterized by CHN, FT-IR, TG, PL and single-crystal X-ray diffraction methods. In view of the primary Pb–O bonds, Pb1 and Pb2 show hemidirected pentagonal pyramidal geometries, while Pb2 and Pb4 display hemidirected octahedral geometries. The topology of the strongest Pb–O bonds was determined as the (4·8²) fes topology. Taking the secondary Pb–O bonds into account, the coordination number of Pb centres increased, Pb1 exhibited a hemidirected monocapped pentagonal pyramidal geometry, Pb2 and Pb4 exhibited a holodirected tricapped trigonal prismatic geometry, and Pb3 exhibited a holodirected bicapped trigonal prismatic geometry. Moreover, the Pb(II) lone pair stereoactivity was confirmed by DFT calculations. The 2D structure was expanded into 3D by the existence of non-covalent O/C–H···π and Pb···π interactions, which was confirmed by the Hirshfeld surface analysis. The above mentioned interactions improve the rigidity of the structure and facilitate the charge and energy transfer between metal centres, making the polymer a promising luminescent compound.

Keywords: coordination polymers, fluorescence properties, lead(II), lone electron pair stereoactivity, non-covalent interactions

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Authors: Anders Schou Simonsen, Kim Sorensen, Thomas Condra

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Wet scrubbers are used for flue gas desulfurization by injecting water directly into the flue gas stream from a set of sprayers. The water droplets will flow freely inside the scrubber, and flow down along the scrubber walls as a thin wall film while reacting with the gas phase to remove SO₂. This complex multiphase phenomenon can be divided into three main contributions: the continuous gas phase, the liquid droplet phase, and the liquid wall film phase. This study proposes a complete model, where all three main contributions are taken into account and resolved using OpenFOAM for the continuous gas phase, and MATLAB for the liquid droplet and wall film phases. The 3D continuous gas phase is composed of five species: CO₂, H₂O, O₂, SO₂, and N₂, which are resolved along with momentum, energy, and turbulence. Source terms are present for four species, energy and momentum, which are affecting the steady-state solution. The liquid droplet phase experiences breakup, collisions, dynamics, internal chemistry, evaporation and condensation, species mass transfer, energy transfer and wall film interactions. Numerous sub-models have been implemented and coupled to realise the above-mentioned phenomena. The liquid wall film experiences impingement, acceleration, atomization, separation, internal chemistry, evaporation and condensation, species mass transfer, and energy transfer, which have all been resolved using numerous sub-models as well. The continuous gas phase has been coupled with the liquid phases using source terms by an approach, where the two software packages are couples using a link-structure. The complete CFD model has been verified using 16 experimental tests from an existing scrubber installation, where a gradient-based pattern search optimization algorithm has been used to tune numerous model parameters to match the experimental results. The CFD model needed to be fast for evaluation in order to apply this optimization routine, where approximately 1000 simulations were needed. The results show that the complex multiphase phenomena governing wet scrubbers can be resolved in a single model. The optimization routine was able to tune the model to accurately predict the performance of an existing installation. Furthermore, the study shows that a coupling between OpenFOAM and MATLAB is realizable, where the data and source term exchange increases the computational requirements by approximately 5%. This allows for exploiting the benefits of both software programs.

Keywords: desulfurization, discrete phase, scrubber, wall film

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Authors: Ramandeep Kaur, Makula Ajitha

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Fluvastatin has been reported for increasing bone mineral density in osteoporosis since last decade. Systemically administered drug undergoes extensive hepatic first-pass metabolism, thus very small amount of drug reaches the bone tissue which is highly insignificant. The present study aims to deliver fluvastatin in the form of nanoemulsion (NE) gel directly to the bone tissue through transdermal route thereby bypassing hepatic first pass metabolism. The NE formulation consisted of isopropyl myristate as oil, tween 80 as surfactant, transcutol as co-surfactant and water as the aqueous phase. Pseudoternary phase diagrams were constructed using aqueous titration method and NE’s obtained were subjected to thermodynamic-kinetic stability studies. The stable NE formulations were evaluated for their droplet size, zeta potential, and transmission electron microscopy (TEM). The nano-sized formulations were incorporated into 0.5% carbopol 934 gel matrix. Ex-vivo permeation behaviour of selected formulations through rat skin was investigated and compared with the conventional formulations (suspension and emulsion). Further, in-vivo pharmacokinetic study was carried using male Wistar rats. The optimized NE formulations mean droplet size was 11.66±3.2 nm with polydispersity index of 0.117. Permeation flux of NE gel formulations was found significantly higher than the conventional formulations i.e. suspension and emulsion. In vivo pharmacokinetic study showed significant increase in bioavailability (1.25 fold) of fluvastatin than oral formulation. Thus, it can be concluded that NE gel was successfully developed for transdermal delivery of fluvastatin for the treatment of osteoporosis.

Keywords: fluvastatin, nanoemulsion gel, osteoporosis, transdermal

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Authors: Rukshana Pervin

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We report a detailed study on the transport properties of a 40 nm thick granular aluminum film. As measured by temperature-dependent resistance R(T), a resistance peak is observed before the transition to superconductivity, which indicates that the diffusion channel is subjected to weak localization and electron-electron interaction, and the superconductor channel is subjected to SC fluctuations (SCFs). The zero-magnetic field transport measurement demonstrated that Electron-Electron Interaction (EEI), weak localization, and SCFs are closely related in this granular aluminum film. The characteristic temperature at which SCFs emerge on the sample is determined by measuring the R(T) during cooling. The SCF of the film is studied in terms of the direct contribution of the Aslamazov-Larkin's fluctuation Cooper pair density and the indirect contribution of the Maki-Thomson's quasiparticle pair density. In this sample, the rise in R(T) above the SCF characteristic temperature indicates the WL and/or EEI. Comparative analyses are conducted on how the EEI and WL contribute to the upturn in R(T).

Keywords: fluctuation superconductivity, weak localization, thermal deposition, electron-electron interaction

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Authors: Abdullah Alaklabi, Ibrahim A. Arif, Sameera O. Bafeel, Ahmad H. Alfarhan, Anis Ahamed, Jacob Thomas, Mohammad A. Bakir

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Diospyros mespiliformis (Hochst. ex A.DC.; Ebenaceae) is a large deciduous medicinal plant. This plant species is currently listed as endangered in Saudi Arabia. Molecular identification of this plant species based on short sequence regions (571 and 664 bp) of plastid rbcL (ribulose-1, 5-biphosphate carboxylase) gene was investigated in this study. The endangered plant specimens were collected from Al-Baha, Saudi Arabia (GPS coordinate: 19.8543987, 41.3059349). Phylogenetic tree inferred from the rbcL gene sequences showed that this species is very closely related with D. brandisiana. The close relationship was also observed among D. bejaudii, D. Philippinensis and D. releyi (≥99.7% sequence homology). The partial rbcL gene sequence region (571 bp) that was amplified by rbcL primer-pair rbcLaF-rbcLaR failed to discriminate D. mespiliformis from the closely related plant species, D. brandisiana. In contrast, primer-pair rbcL1F-rbcL724R yielded longer amplicon, discriminated the species from D. brandisiana and demonstrated nucleotide variations in 3 different sites (645G>T; 663A>C; 710C>G). Although D. mespiliformis (EU980712) and D. brandisiana (EU980656) are very closely related species (99.4%); however, studied specimen showed 100% sequence homology with D. mespiliformis and 99.6% with D. brandisiana. The present findings showed that rbcL short sequence region (664 bp) of plastid rbcL gene, amplified by primer-pair rbcL1F-rbcL724R, can be used for authenticating samples of D. mespiliforformis and may provide help in authentic identification and management process of this medicinally valuable endangered plant species.

Keywords: Diospyros mespiliformis, endangered plant, identification partial rbcL

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Authors: Kyung Min Kang, Peng Mou, Dong Xiang, Gang Shen

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For planetary gear system, Planet pin-hole position accuracy is one of most influential factor to efficiency and reliability of planetary gear system. This study considers planet pin-hole position error as a main input error for model and build multi body dynamic simulation model of planetary gear including planet pin-hole position error using MSC. ADAMS. From this model, the mesh load results between meshing gears in each pin-hole position error cases are obtained and based on these results, planet load sharing factor which reflect equilibrium state of mesh load sharing between whole meshing gear pair is calculated. Analysis result indicates that the pin-hole position error of tangential direction cause profound influence to mesh load and load sharing factor between meshing gear pair.

Keywords: planetary gear, load sharing factor, multibody dynamics, pin-hole position error

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Authors: Shilpa Sahoo, Michel Louge, Anthony Reeves, Olivier Desjardins, Susan Daniel, Sadik Omowunmi

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The microgravity on the International Space Station (ISS) was exploited to study the imbibition of water into a network of hydrophilic cylindrical capillaries on time and length scales long enough to observe details hitherto inaccessible under Earth gravity. When a drop touches a porous medium, it spreads as if laid on a composite surface. The surface first behaves as a hydrophobic material, as liquid must penetrate pores filled with air. When contact is established, some of the liquid is drawn into pores by a capillarity that is resisted by viscous forces growing with length of the imbibed region. This process always begins with an inertial regime that is complicated by possible contact pinning. To study imbibition on Earth, time and distance must be shrunk to mitigate gravity-induced distortion. These small scales make it impossible to observe the inertial and pinning processes in detail. Instead, in the International Space Station (ISS), astronaut Luca Parmitano slowly extruded water spheres until they touched any of nine capillary plates. The 12mm diameter droplets were large enough for high-speed GX1050C video cameras on top and side to visualize details near individual capillaries, and long enough to observe dynamics of the entire imbibition process. To investigate the role of contact pinning, a text matrix was produced which consisted nine kinds of porous capillary plates made of gold-coated brass treated with Self-Assembled Monolayers (SAM) that fixed advancing and receding contact angles to known values. In the ISS, long-term microgravity allowed unambiguous observations of the role of contact line pinning during the inertial phase of imbibition. The high-speed videos of spreading and imbibition on the porous plates were analyzed using computer vision software to calculate the radius of the droplet contact patch with the plate and height of the droplet vs time. These observations are compared with numerical simulations and with data that we obtained at the ESA ZARM free-fall tower in Bremen with a unique mechanism producing relatively large water spheres and similarity in the results were observed. The data obtained from the ISS can be used as a benchmark for further numerical simulations in the field.

Keywords: droplet imbibition, hydrophilic surface, inertial phase, porous medium

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Authors: Khalid Al-Snaie

Abstract:

In this paper, the design and the testing of a symmetrical radiofrequency prototype coil with high B₁ magnetic field homogeneity are presented. The developed coil comprises four tuned coaxial circular loops that can produce a relatively homogeneous radiofrequency field. In comparison with a standard Helmholtz pair that provides 2nd-order homogeneity, it aims to provide fourth-order homogeneity of the B₁ field while preserving the simplicity of implementation. Electrical modeling of the probe, including all couplings, is used to ensure these requirements. Results of comparison tests, in free space and in a spectro-imager, between a standard Helmholtz pair and the presented prototype coil are introduced. In terms of field homogeneity, an improvement of 30% is observed. Moreover, the proposed prototype coil possesses a better quality factor (+25% on average) and a noticeable improvement in sensitivity (+20%). Overall, this work, which includes both theoretical and experimental aspects, aims to contribute to the study and understanding of four-element radio frequency (RF) systems derived from Helmholtz coils for Magnetic Resonance Imaging

Keywords: B₁ homogeneity, MRI, NMR, radiofrequency, RF coil, free element systems

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Authors: S. Altmeyer, B. Hof, F. Marques, J. M. Lopez

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We present numerical simulations concerning the reversal of spiraling vortices in short highly counter-rotating cylinders. Increasing the differential cylinder rotation results in global flow-inversion is which develops various different and complex flow dynamics of several quasi-periodic solutions that differ in their number of vortex cells in the bulk. The dynamics change from being dominated of the inner cylinder boundary layer with ’passive’ only responding outer one to be dominated by the outer cylinder boundary layer with only responding inner one. Solutions exist on either two or three tori invariant manifolds whereby they appear as symmetric or asymmetric states. We find for either moderate and high inner cylinder rotation speed the quasiperiodic flow to consist of only two vortex cells but differ as the vortices has opposite spiraling direction. These both flows live on 2-tori but differ in number of symmetries. While for the quasi-periodic flow (q^a_2) at lower rotation speed a pair of symmetrically related 2-tori T2 exists the quasi-periodic flow (q^s_2) at higher rotation speeds is symmetric living on a single 2-torus T2. In addition these both flows differ due to their dominant azimuthal m modes. The first is dominated by m=1 whereas for the latter m=3 contribution is largest. The 2-tori states are separated by a further quasi-periodic flow (q^a_3) living on pair of symmetrically related 3-tori T3. This flow offers a ’periodical’ competition between a two and three vortex cell states in the bulk. This flow is also an m=1 solution as for the quasiperiodic flows living on the pair of symmetrically-related 2-tori states. Moreover we find hysteresis resulting in coexisting regions of different quasiperiodic flows q^s_2 and q^a_3 with increasing and decreasing the differential rotation.

Keywords: transition, bifurcation, torus, symmetries

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Authors: N. Allouache, O. Rahli

Abstract:

Solar radiation is by far the largest and the most world’s abundant, clean, and permanent energy source. In recent years, many promising technologies have been developed to harness the sun's energy. These technologies help in environmental protection, economizing energy, and sustainable development, which are the major issues of the world. One of these important technologies is the solar refrigerating machines that make use of either absorption or adsorption technologies. In this present work, the adsorbent bed is modelized and optimized using different working pairs, such as zeolite-water, silica gel-water, activated carbon-ammonia, calcium chlorid-ammonia, activated carbon fiber- methanol and activated carbon AC35-methanol. The results show that the enhancement of the heat and mass transfer depends on the properties of the working pair; the performances of the adsorption cycle are essentially influenced by the choice of the adsorbent-adsorbate pair. The system can operate successfully for optimal parameters such as the evaporator, condenser, and generating temperatures. The activated carbon is the best adsorbent due to its high surface area and micropore volume.

Keywords: adsorbent bed, heat and mass transfer, numerical analysis, working pairs

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Authors: Mazin Mohammed S. Sarhan

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This study presents the performance of concrete beams reinforced with steel plates as a technique of reinforcement. Three reinforced concrete beams with the dimensions of 200 mm x 300 mm x 4000 mm (width x height x length, respectively) were experimentally investigated under flexural loading. The deformed steel bars were used as the main reinforcement for the first beam. A steel plate placed horizontally was used as the main reinforcement for the second beam. The bond between the steel plate and the surrounding concrete was enhanced by using steel bolts (with a diameter of 20 mm and length of 100 mm) welded to the steel plate at a regular distance of 200 mm. A pair of steel plates placed vertically was used as the main reinforcement for the third beam. The bond between the pair steel plates and the surrounding concrete was enhanced by using 4 equal steel angles (with the dimensions of 75 mm x 75 mm and the thickness of 8 mm) for each vertical steel plate. Two steel angles were welded at each end of the steel plate. The outcomes revealed that the bending stiffness of the beams reinforced with steel plates was higher than that reinforced with deformed steel bars. Also, the flexural ductile behavior of the second beam was much higher than the rest beams.

Keywords: concrete beam, deflection, ductility, plate

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Authors: Imen Dhaou

Abstract:

This study examines conditional Value at Risk by applying the GJR-EVT-Copula model, and finds the optimal portfolio for eight Dow Jones Islamic-conventional pairs. Our methodology consists of modeling the data by a bivariate GJR-GARCH model in which we extract the filtered residuals and then apply the Peak over threshold model (POT) to fit the residual tails in order to model marginal distributions. After that, we use pair-copula to find the optimal portfolio risk dependence structure. Finally, with Monte Carlo simulations, we estimate the Value at Risk (VaR) and the conditional Value at Risk (CVaR). The empirical results show the VaR and CVaR values for an equally weighted portfolio of Dow Jones Islamic-conventional pairs. In sum, we found that the optimal investment focuses on Islamic-conventional US Market index pairs because of high investment proportion; however, all other index pairs have low investment proportion. These results deliver some real repercussions for portfolio managers and policymakers concerning to optimal asset allocations, portfolio risk management and the diversification advantages of these markets.

Keywords: CVaR, Dow Jones Islamic index, GJR-GARCH-EVT-pair copula, portfolio optimization

Procedia PDF Downloads 221