Search results for: flow and heat transfer

Authors: Sana Ansari, Sirus Mohammadi

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In distribution systems, shunt capacitors are used to reduce power losses, to improve voltage profile, and to increase the maximum flow through cables and transformers. This paper presents a new method to determine the optimal locations and economical sizing of fixed and/or switched shunt capacitors with a view to power losses reduction and voltage stability enhancement. General Algebraic Modeling System (GAMS) has been used to solve the maximization modules using the MINOS optimization software with Linear Programming (LP). The proposed method is tested on 33 node distribution system and the results show that the algorithm suitable for practical implementation on real systems with any size.

Keywords: power losses, voltage stability, radial distribution systems, capacitor

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Authors: Eric Bang

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Interactions between receptors and ligands are crucial for many essential biological processes, including neurotransmission and metabolism. Ligand-receptor analyses that examine cell behavior and interactions often utilize cell type-specific RNA expressions from single-cell RNA sequencing (scRNA-seq) data. Using CellPhoneDB, a public repository consisting of ligands, receptors, and ligand-receptor interactions, the cell-cell interactions were explored in a specific scRNA-seq dataset from kidney tissue and portrayed the results with dot plots and heat maps. Depending on the type of cell, each ligand-receptor pair was aligned with the interacting cell type and calculated the positori probabilities of these associations, with corresponding P values reflecting average expression values between the triads and their significance. Using single-cell data (sample kidney cell references), genes in the dataset were cross-referenced with ones in the existing CellPhoneDB dataset. For example, a gene such as Pleiotrophin (PTN) present in the single-cell data also needed to be present in the CellPhoneDB dataset. Using the single-cell transcriptomics data via slide-seq and reference data, the CellPhoneDB program defines cell types and plots them in different formats, with the two main ones being dot plots and heat map plots. The dot plot displays derived measures of the cell to cell interaction scores and p values. For the dot plot, each row shows a ligand-receptor pair, and each column shows the two interacting cell types. CellPhoneDB defines interactions and interaction levels from the gene expression level, so since the p-value is on a -log10 scale, the larger dots represent more significant interactions. By performing an interaction analysis, a significant interaction was discovered for myeloid and T-cell ligand-receptor pairs, including those between Secreted Phosphoprotein 1 (SPP1) and Fibronectin 1 (FN1), which is consistent with previous findings. It was proposed that an effective protocol would involve a filtration step where cell types would be filtered out, depending on which ligand-receptor pair is activated in that part of the tissue, as well as the incorporation of the CellPhoneDB data in a streamlined workflow pipeline. The filtration step would be in the form of a Python script that expedites the manual process necessary for dataset filtration. Being in Python allows it to be integrated with the CellPhoneDB dataset for future workflow analysis. The manual process involves filtering cell types based on what ligand/receptor pair is activated in kidney cells. One limitation of this would be the fact that some pairings are activated in multiple cells at a time, so the manual manipulation of the data is reflected prior to analysis. Using the filtration script, accurate sorting is incorporated into the CellPhoneDB database rather than waiting until the output is produced and then subsequently applying spatial data. It was envisioned that this would reveal wherein the cell various ligands and receptors are interacting with different cell types, allowing for easier identification of which cells are being impacted and why, for the purpose of disease treatment. The hope is this new computational method utilizing spatially explicit ligand-receptor association data can be used to uncover previously unknown specific interactions within kidney tissue.

Keywords: bioinformatics, Ligands, kidney tissue, receptors, spatial transcriptome

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Authors: Mahbub C. Mishu, Venktesh N. Dubey, Tamas Hickish, Jonathan Cole

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Pressure ulcer is a common problem for today's healthcare industry. It occurs due to external load applied to the skin. Also when the subject is immobile for a longer period of time and there is continuous load applied to a particular area of human body,blood flow gets reduced and as a result pressure ulcer develops. Body support surface has a significant role in preventing ulceration so it is important to know the characteristics of support surface under loading conditions. In this paper we have presented mathematical models of different types of viscoelastic materials and also we have shown the validation of our simulation results with experiments.

Keywords: pressure ulcer, viscoelastic material, mathematical model, experimental validation

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Authors: S. Mohamed Rabeek, Mi Kyoung Park, M. Annamalai Arasu

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This paper presents a design of a wireless read out system for tracking the frequency shift of the polymer coated piezoelectric micro electromechanical resonator due to gas absorption. The measure of this frequency shift indicates the percentage of a particular gas the sensor is exposed to. It is measured using an oscillator and an FPGA based frequency counter by employing the resonator as a frequency determining element in the oscillator. This system consists of a Gas Sensing Wireless Readout (GSWR) and an USB Wireless Transceiver (UWT). GSWR consists of an oscillator based on a trans-impedance sustaining amplifier, an FPGA based frequency readout, a sub 1GHz wireless transceiver and a micro controller. UWT can be plugged into the computer via USB port and function as a wireless module to transfer gas sensor data from GSWR to the computer through its USB port. GUI program running on the computer periodically polls for sensor data through UWT - GSWR wireless link, the response from GSWR is logged in a file for post processing as well as displayed on screen.

Keywords: gas sensor, GSWR, micromechanical system, UWT, volatile emissions

Procedia PDF Downloads 483

Authors: Pakhapoom Sarapat, James M. Hill, Duangkamon Baowan

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Carbon nanotori provide several properties such as high tensile strength and heat resistance. They are promised to be ideal structures for encapsulation, and their encapsulation ability can be determined by the interaction energy between the carbon nanotori and the encapsulated nanostructures. Such interaction energy is evaluated using Lennard-Jones potential and continuum approximation. Here, four problems relating to toroidal molecules are determined in order to find the most stable configuration. Firstly, the interaction energy between a carbon nanotorus and an atom is examined. The second problem relates to the energy of a fullerene encapsulated inside a carbon nanotorus. Next, the interaction energy between two symmetrically situated and parallel nanotori is considered. Finally, the classical mechanics is applied to model the interaction energy between the toroidal structure of cyclodextrin and the spherical DNA molecules. These mathematical models might be exploited to study a number of promising devices for future developments in bio and nanotechnology.

Keywords: carbon nanotori, continuum approximation, interaction energy, Lennard-Jones potential, nanotechnology

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Authors: Indu Gupta

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Climate change and global warming is most burning issue for “our common future”. For this common global interest. Countries organize conferences of government and nongovernment type. Human being destroying the non-renewable resources and polluting the renewable resources of planet for economic growth. Air pollution is mainly responsible for global warming and climate change .Due to global warming ice glaciers are shrinking and melting. Forests are shrinking, deserts expanding and soil eroding. The depletion of stratospheric ozone layer is depleting and hole in ozone layer that protect us from harmful ultra violet radiation. Extreme high temperature in summer and extreme low temperature and smog in winters, floods in rainy season. These all are indication of climate change. The level of carbon dioxide and other heat trapping gases in the atmosphere is increasing at high speed. Nation’s are worried about environmental degradation.

Keywords: environmental degradation, global warming, soil eroding, ultra-Violate radiation

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Authors: A. Melouah, M. Diaf

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The III-N nitride semiconductors appear to be excellent host materials, in particular, GaN epilayers doped with Erbium ions have shown a highly reduced thermal quenching of the Er luminescence intensity from cryogenic to elevated temperatures. The remarkable stability may be due to the large energy band gap of the material. Two methods are used for doping the Gallium nitride films with Erbium ions; ion implantation in the wafers obtained by (CVDOM) and in-situ incorporation during epitaxial growth of the layers by (MBE). Photoluminescence (PL) spectroscopy has been the main optical technique used to characterize the emission of Er-doped III-N semiconductor materials. This technique involves optical excitation of Er3+ ions and measurement of the spectrum of the light emission as a function of energy (wavelength). Excitation at above band gap energy leads to the creation of Electron-Hole pairs. Some of this pairs may transfer their energy to the Er3+ ions, exciting the 4f-electrons and resulting in optical emission. This corresponds to an indirect excitation of the Er3+ ions by electron-hole pairs. The direct excitation by the optical pumping of the radiation can be obtained.

Keywords: photoluminescence, Erbium, GaN, semiconductor materials

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Authors: Ibrahim Masud, Yusheng Kong, Adam Diyawu Rahman

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Mobile payment variously referred to as mobile money, mobile money transfer, and mobile wallet refers to payment services operated under financial regulation and performed from or via a mobile device. Mobile payment systems have come to augment and to some extent try to replace the conventional payment methods like cash, cheque, or credit cards. This study examines mobile payment adoption factors among retailers in Ghana. A conceptual framework was adopted from the extant literature using the Technology Acceptance Model and the Theory of Reasoned action as the theoretical bases. Data for the study was obtained from a sample of 240 respondents through a structured questionnaire. The PLS-SEM was used to analyze the data through SPSS v.22 and SmartPLS v.3. The findings indicate that factors such as perceived usefulness, perceived ease of use, perceived security, competitive pressure and facilitating conditions are the main determinants of mobile payment adoption among retailers in Ghana. The study contributes to the literature on mobile payment adoption from developing country context.

Keywords: mobile payment, retailers, structural equation modeling, technology acceptance model

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Authors: Sri Wahjuningsih, Nur Ihsan, Hadiah

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In the embryo transfer program, to address the limited production of embryos in vivo, in vitro embryo production has become an alternative approach that is relatively inexpensive. One potential source of embryos that can be developed is to use immature oocytes then conducted in vitro maturation and in vitro fertilization. However, obstacles encountered were oocyte viability mammals have very limited that it cannot be stored for a long time, so we need oocyte cryopreservation. The research was conducted to know the optimal concentration use of ethylene glycol as a cryoprotectant on oocytes freezing.Material use in this research was immature oocytes; taken from abbatoir which was aspirated from follicle with diameter 2-6 mm. Concentration ethylen glycol used were 0,5 M, I M, 1,5 M and 2M. The freezing method used was conventional method combined with a five-step protocol washing oocytes from cryoprotectant after thawing. The result showed that concentration ethylen glycol have the significant effect (P<0.05) on oocytes quality after thawing and in vitro maturation. It was concluded that concentration 1,5 M was the best concentration for freezing oocytes using conventional method.

Keywords: bovine, conventional freezing, ethylen glycol, oocytes

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Authors: Ruby Siwach, Manish Kumar, Raman Seth

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Extent of inactivation of pectin methylesterase (PME) in mosambi juice during thermal and thermosonication treatments was studied to obtain a minimally processed product. Effect of both treatments on cloud value, pH, titratable acidity, oBrix, and sensory attributes (flavour and taste) was studied. Thermal treatments (HT) were carried out at three temperatures 60, 70, and 80°C in a serological water bath for 5, 10, 15, and 20 min at each temperature. Thermosonication treatments (TS) were also given for same time-temperature combinations in water bath of a thermosonicator. Treated samples were stored in a deep freezer at 18°C for PME assay. PME activity of untreated sample was also assayed and residual PME activity and % loss in PME activity was calculated at each time-temperature combination. The extent of inactivation of PME increased with increase in treatment temperature and duration. Thermosonication treatments were found far more effective than thermal treatments of same time temperature combination in PME inactivation and retention of sensory attributes.

Keywords: pectin methylesterase, heat inactivation kinetics, thermosonication, thermal treatment

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Authors: Abdel Moktader A. El Sayed, Nahla A. El Sayed

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Fifty-one sandstone core samples were obtained from the wadi Saal area. They belong to the Pre-Cenomanian age. These samples were subjected to various laboratory measurements such as density, porosity, permeability, electrical resistivity, grain size analysis and ultrasonic wave velocity. The parameters describing reservoir properties are outlined. The packing index, reservoir quality index, flow zone indicator and pore throat radius (R35 and R36) were calculated. The obtained interrelationships among these parameters allow improving petrophysical knowledge about the Pre-Cenomanian reservoir information. The obtained rock physics models could be employed with some precautions to the subsurface existences of the Pre-Cenomanian sandstone reservoirs, especially in the surrounding areas.

Keywords: resevoir sandstone, Egypt, Sinai, permeability

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Authors: Angelo Garofalo, Laura Donato, Maria Concetta Carnevale, Enrico Drioli, Omar Alharbi, Saad Aljlil, Alessandra Criscuoli, Catia Algieri

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Nowadays, water scarcity may be considered one of the most important and serious questions concerning our community: in fact, there is a remarkable mismatch between water supply and water demand. Exploitation of natural fresh water resources combined with higher water demand has led to an increased requirement for alternative water resources. In this context, desalination provides such an alternative source, offering water otherwise not accessible for irrigational, industrial and municipal use. Considering the various drawbacks of the polymeric membranes, zeolite membranes represent a potential device for water desalination owing to their high thermal and chemical stability. In this area wide attention was focused on the MFI (silicalite, ZSM-5) membranes, having a pore size lower (about 5.5 Å) than the major kinetic diameters of hydrated ions. In the present work, a scale-up for the preparation of supported silicalite membranes was performed. Therefore, tubular membranes 30 cm long were synthesized by using the secondary growth method coupled with the cross flow seeding procedure. The secondary growth presents two steps: seeding and growth of zeolite crystals on the support. This process, decoupling zeolite nucleation from crystals growth, permits to control the conditions of each step separately. The seeding procedure consists of a cross-flow filtration through a porous support coupled with the support rotation and tilting. The combination of these three different aspects allows a homogeneous and uniform coverage of the support with the zeolite seeds. After characterization by scanning electron microscope (SEM), X-ray diffractometry (XRD) and Energy-dispersive X-ray (EDX) analysis, the prepared membranes were tested by means of single gas permeation and then by Vacuum Membrane Distillation (VMD) using both deionized water and NaCl solutions. The experimental results evidenced the possibility to perform the scale up for the preparation of almost defect free silicalite membranes. VMD tests indicated the possibility to prepare membranes that exhibit interesting performance in terms of fluxes and salt rejections for concentrations from 0.2 M to 0.9 M. Furthermore, it was possible to restore the original performance of the membrane after an identified cleaning procedure. Acknowledgements: The authors gratefully acknowledge the support of the King Abdulaziz City for Science and Technology (KACST) for funding the research Project 895/33 entitled ‘Preparation and Characterization of Zeolite Membranes for Water Treatment’.

Keywords: desalination, MFI membranes, secondary growth, vacuum membrane distillation

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Authors: Amir Abdelqodus, Mario Shehata

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The purpose of the paper is to model and evaluate the aerodynamic coefficients and stability derivatives of a Vertical, Take-off and Landing Unmanned Aerial Vehicle configuration (VTOL UAV), which is a fixed wing UAV and a quad-copter hybrid capable of both vertical and conventional take-off and/or landing. The aerodynamic analysis of this configuration was carried out using CFD commercial package Ansys Fluent. Also, the aerodynamic coefficients for the case of the UAV without the quad-copter is carried out analytically using MATLAB programmed codes, and the resulting data is verified using Lifting Line Theory and potential method programs. The two results are then compared to understand the effect of adding the quad-copter on the aerodynamic performance of the UAV.

Keywords: aerodynamics, CFD, potential flow, UAV, VTOL

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Authors: Vijay Pal Singh, Yogesh Chandra Kotiyal

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Structures are a combination of various load carrying members which transfer the loads to the foundation from the superstructure safely. At the design stage, the loading of the structure is defined and appropriate material choices are made based upon their properties, mainly related to strength. The strength of materials kept on reducing with time because of many factors like environmental exposure and deformation caused by unpredictable external loads. Hence, to predict the strength of materials used in structures, various techniques are used. Among these techniques, Non-Destructive Techniques (NDT) are the one that can be used to predict the strength without damaging the structure. In the present study, the compressive strength of concrete has been predicted using Artificial Neural Network (ANN). The predicted strength was compared with the experimentally obtained actual compressive strength of concrete and equations were developed for different models. A good co-relation has been obtained between the predicted strength by these models and experimental values. Further, the co-relation has been developed using two NDT techniques for prediction of strength by regression analysis. It was found that the percentage error has been reduced between the predicted strength by using combined techniques in place of single techniques.

Keywords: rebound, ultra-sonic pulse, penetration, ANN, NDT, regression

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Authors: Dan Qu, Dezhi Sun, Benhang Li

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The removal of Nitenpyram from farmland runoff by an integrated eco-ditches and constructed wetland system was investigated in the case of different HRT. Experimental results show that the removal of COD, N and P was not influenced by the Nitenpyram. When the HRT was 2.5 d, 2 d, and 1 d, the Nitenpyram removal efficiency could reach 100%, 100% and 84%, respectively. The removal efficiency in the ecological ditches was about 38%-40% in the case of different HRT, while that in the constructed wetland was influenced by the HRT variation. The optimum HRT for Nitenpyram and pollutants removal was 2 d. The substrate zeolite with soil and hollow brick layer enabled higher Nitenpyram removal rates, probably due to the cooperative phenomenon of plant uptake and microbiological deterioration as well as the adsorption by the substrate.

Keywords: ecological ditch, vertical flow constructed wetland, hydraulic retention time, Nitenpyram

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Authors: G. B. Lim, C. H. Jeon, K. H. Jung

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General light metal alloys are often developed in the material of transportation equipment such as automobiles and aircraft. Among the light metal alloys, magnesium is the lightest structural material with superior specific strength and many attractive physical and mechanical properties. However, magnesium alloys were difficult to obtain the mechanical properties at warm temperature. The aims of present work were to establish an analytical relation between mechanical properties and plastic flow induced by local indentation. An experimental investigation of the local strain distribution was carried out using a specially designed local indentation equipment in conjunction with ARAMIS based on digital image correlation method.

Keywords: indentation, magnesium, mechanical property, lightweight material, ARAMIS

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Authors: Meral Yucel, Vildan Ok

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This study indicates the wind effects of 49-storey height four towers on a high-density urban area-consisting of 10-12 storey height buildings called Goztepe in Istanbul, Turkey. For this purpose, four towers and close environments are modeled in 1/500 scale for wind tunnel test. Three neighboring buildings are chosen to find out the pressure coefficient changes on the surfaces of the buildings according to the construction order of these four towers and wind directions. Results were compared with the 'TS 498 Wind Standard of Tall Buildings in Istanbul' which is prepared by Istanbul Metropolitan Municipality in 2009.

Keywords: high rise buildings, pressure coefficients, wind tunnel experiments, wind standard of tall buildings

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Authors: Irene T. Ho

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Students with Autism Spectrum Disorder (ASD) studying in mainstream schools often face difficulties adjusting to school life and teachers often find it challenging to meet the needs of these students. The Hong Kong Jockey Club Autism Support Network (JC A-Connect) is an initiative launched in 2015 to enhance support for students with ASD as well as their families and schools. The School Support Programme of the Project aims at building the capacity of schools to provide quality education for these students. The present report provides a summary of the main features of the support model and the related evaluation results. The school support model was conceptualized in response to four observed needs: (1) inadequate teacher expertise in dealing with the related challenges, (2) the need to promote evidence-based practices in schools, (3) less than satisfactory home-school collaboration and whole-school participation, and (4) lack of concerted effort by different parties involved in providing support to schools. The resulting model had partnership and capacity building as two guiding tenets for the School Support Programme. There were two levels of partnership promoted in the project. At the programme support level, a platform that enables effective collaboration among major stakeholders was established, including the funding body that provides the necessary resources, the Education Bureau that helps to engage schools, university experts who provide professional leadership and research support, as well as non-governmental organization (NGO) professionals who provide services to the schools. At the programme implementation level, tripartite collaboration among teachers, parents and professionals was emphasized. This notion of partnership permeated efforts at capacity building targeting students with ASD, school personnel, parents and peers. During 2015 to 2018, school-based programmes were implemented in over 400 primary and secondary schools with the following features: (1) spiral Tier 2 (group) training for students with ASD to enhance their adaptive skills, led by professionals but with strong teacher involvement to promote transfer of knowledge and skills; (2) supplementary programmes for teachers, parents and peers to enhance their capability to support students with ASD; and (3) efforts at promoting continuing or transfer of learning, on the part of both students and teachers, to Tier 1 (classroom practice) and Tier 3 (individual training) contexts. Over 5,000 students participated in the Programme, representing about 50% of students diagnosed with ASD in mainstream public sector schools in Hong Kong. Results showed that the Programme was effective in helping students improve to various extents at three levels: achievement of specific training goals, improvement in adaptive skills in school, and change in ASD symptoms. The sense of competence of teachers and parents in dealing with ASD-related issues, measured by self-report rating scales, was also significantly enhanced. Moreover, effects on enhancing the school system to provide support for students with ASD, assessed according to indicators of inclusive education, were seen. The process and results of this Programme illustrate how obstacles to inclusive education for students with ASD could be overcome by strengthening the necessary partnerships and building the required capabilities of all parties concerned.

Keywords: autism, school support, skills training, teacher development, three-tier model

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Authors: S. Meziane, H. I. Faraoun, C. Esling

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Transition metal dichalcogenides have potential applications in power generation devices that convert waste heat into electric current by the so-called Seebeck and Hall effects thus providing an alternative energy technology to reduce the dependence on traditional fossil fuels. In this study, the thermoelectric properties of 1T and 2HTaX2 (X= S or Se) dichalcogenide superconductors have been computed using the semi-classical Boltzmann theory. Technologically, the task is to fabricate suitable materials with high efficiency. It is found that 2HTaS2 possesses the largest value of figure of merit ZT= 1.27 at 175 K. From a scientific point of view, we aim to model the underlying materials properties and in particular the transport phenomena as mediated by electrons and lattice vibrations responsible for superconductivity, Charge Density Waves (CDW) and metal/insulator transitions as function of temperature. The goal of the present work is to develop an understanding of the superconductivity of these selected materials using the transport properties at the fundamental level.

Keywords: Ab initio, High efficiency, Power generation devices, Transition metal dichalcogenides

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Authors: Honorio Salmeron Valdivieso, Andy Keane, David Toal

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In the area of mechanical reverse engineering, processes often encounter difficulties capturing small, highly localized surface information. This could be the case if a physical turbine was 3D scanned for lifecycle management or robust design purposes, with interest on eroded areas or scratched coating. The limitation partly is due to insufficient automated frameworks for handling -localized - surface information during the reverse engineering pipeline. We have developed a tool for blending surface patches with arbitrary irregularities into a base body (e.g. a CAD solid). The approach aims to transfer small surface features while preserving their shape and relative placement by using a multi-resolution scheme and rigid deformations. Automating this process enables the inclusion of outsourced surface information in CAD models, including samples prepared in mesh handling software, or raw scan information discarded in the early stages of reverse engineering reconstruction.

Keywords: application lifecycle management, multiresolution deformation, reverse engineering, robust design, surface blending

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Authors: Jae-Kyung Choi, Soon-Yong Kwon, Hyung Duk Yun, Hyun-Sang Chung, Seongho Seo, Kukjin Bae

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Recently, there were several attempts to utilize a graphene layer as a water desalination membrane. In order to use a graphene layer as a water desalination membrane, fabrication of crack-free suspension of graphene on a porous membrane, having hydrophobic surface, and generation of a uniform holes on a graphene are very important. In here, we showed a simple chemical vapor deposition (CVD) method to create a patterned graphene membrane on a patterned platinum film. After CVD growth process of patterned graphene layer/patterned Pt on SiO2 substrates, the patterned graphene layer can be successfully transferred onto arbitrary substrates via thermal-assisted transfer method. In this result, the transferred patterned graphene membrane has so hydrophobic surface which will certainly impact on the naturally and speed pass way for fresh water. In addition to this, we observed that overlapping of patterned graphene membranes reported previously by our group may generate different size of holes.

Keywords: chemical vapor deposition (CVD), hydrophobic surface, membrane desalination, porous graphene

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Authors: J. S. Savier

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Real power is the component power which is converted into useful energy whereas reactive power is the component of power which cannot be converted to useful energy but it is required for the magnetization of various electrical machineries. If the reactive power is compensated at the consumer end, the need for reactive power flow from generators to the load can be avoided and hence the overall power loss can be reduced. In this scenario, this paper presents a succinct method called JSS method for allocation of reactive power losses to consumers connected to radial distribution networks in a deregulated environment. The proposed method has the advantage that no assumptions are made while deriving the reactive power loss allocation method.

Keywords: deregulation, reactive power loss allocation, radial distribution systems, succinct method

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

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Authors: Christina Eleftheria Tzeliou, Demeter Tzeli

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Introduction: Molecular Logic Gates (MLGs) are molecular machines that can perform complex work, such as solving logic operations. Molecular switches, which are molecules that can experience chemical changes are examples of successful types of MLGs. Recently, Quintana-Romero and Ariza-Castolo studied experimentally six stable pseudo-hemi-indigo-derived MLGs capable of solving complex logic operations. The MLG design relies on a molecular switch that experiences Z and E isomerism, thus the molecular switch's axis has to be a double bond. The hemi-indigo structure was preferred for the assembly of molecular switches due to its interaction with visible light. Z and E pseudo-hemi-indigo isomers can also be utilized for selective isomerization as they have distinct absorption spectra. Methodology: Here, the photophysical properties of pseudo-hemi-indigo derivatives are examined, i.e., derivatives of molecule 1 with anthracene, naphthalene, phenanthrene, pyrene, and pyrrole. In conjunction with some trials that were conducted, the level of theory mentioned subsequently was determined. The structures under study were optimized in both cis and trans conformations at the PBE0/6-31G(d,p) level of theory. The absorption spectra of the structures were calculated at PBE0/DEF2TZVP. In all cases, the absorption spectra of the studied systems were calculated including up to 50 singlet- and triplet-spin excited electronic states. Transition states (cis → cis, cis → trans, and trans → trans) were obtained in cases where it was possible, with PBE0/6-31G(d,p) for the optimization of the transition states and PBE0/DEF2TZVP for the respective absorption spectra. Emission spectra were obtained for the first singlet state of each molecule in cis both and trans conformations in PBE0/DEF2TZVP as well. All studies were performed in chloroform solvent that was added as a dielectric constant and the polarizable continuum model was also employed. Findings: Shifts of up to 25 nm are observed in the absorption spectra due to cis-trans isomerization, while the transition state is shifted up to about 150 nm. The electron density distribution is also examined, where charge transfer and electron transfer phenomena are observed regarding the three excitations of interest, i.e., H-1 → L, H → L and H → L+1. Emission spectra calculations were also carried out at PBE0/DEF2TZVP for the complete investigation of these molecules. Using protonation as input, selected molecules act as MLGs. Conclusion: Theoretical data so far indicate that both cis-trans isomerization, and cis-cis and trans-trans conformer isomerization affect the UV-visible absorption and emission spectra. Specifically, shifts of up to 30 nm are observed, while the transition state is shifted up to about 150 nm in cis-cis isomerization. The computational data obtained are in agreement with available experimental data, which have predicted that the pyrrole derivative is a MLG at 445 nm and 400 nm using protonation as input, while the anthracene derivative is a MLG that operates at 445 nm using protonation as input. Finally, it was found that selected molecules are candidates as MLG using protonation and light as inputs. These MLGs could be used as chemical sensors or as particular intracellular indicators, among several other applications. Acknowledgements: The author acknowledges the Hellenic Foundation for Research and Innovation for the financial support of this project (Fellowship Number: 21006).

Keywords: absorption spectra, DFT calculations, isomerization, molecular logic gates

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Authors: Stephen Wheat

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Institutional mobile application governance and distribution processes are essential to mobile app innovation. The absence of effective processes poses a significant barrier to the development and adoption of mobile apps for use within a research enterprise and also impedes the translational science of applying research apps in clinical and engineering settings. To accelerate mobile app innovation and adoption, Emory University and Emory Healthcare implemented a three-pronged strategy including. I) Mobile app review and distribution policies and processes. II) Mobile app management infrastructure and mobile app foundation components. III) A strategic sourcing strategy based on preferred mobile app development firms. The results have been an increase from five to 56 mobile apps in the pipeline over three years; increased engagement from technology transfer, legal counsel, compliance, and information security; articulation of a coordinated mobile app strategy; and allocation of more institutional resources toward specific mobile technology and mobile application goals.

Keywords: mobile app management, governance, distribution, information security

Procedia PDF Downloads 299

Authors: Kaixuan Feng, Ruixiang Lin, Yuyan Hu, Yuheng Feng, Dezhen Chen, Tongcheng Cao

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In this study, we propose a reaction system for the low-temperature reduction of NO by H₂ on carbon-based materials decorated with 5%wt. Ni. This cost-effective catalyst system efficiently utilizes pyrolysis carbon-based materials and waste hydrogen. Additionally, it yields environmentally friendly products without requiring extra heat sources in practical SCR devices. Density functional theory elucidates the mechanism of NO heterogeneous reduction by H₂ on Ni-decorated char surfaces. Two distinct reaction paths were identified, one involving the intermediate product N₂O and the other not. These pathways exhibit different rate-determination steps and activation energies. Kinetic analysis indicates that the N₂O byproduct pathway has a lower activation energy. Experimental results corroborate the theoretical findings. Thus, this research enhances our mechanistic understanding of the NO-H₂ reaction over char and offers insights for optimizing catalyst design in low-temperature NO reduction.

Keywords: char-based catalysis, NO reduction, DFT study, heterogeneous reaction, low-temperature H₂-reduction

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Authors: Brahim Safi, Djamila Aboutaleb, Mohammed Saidi, Abdelbaki Benmounah, Fahima Benbrahim

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The inorganic wastes are currently used in the manufacture of concretes as mineral additions by cement substitution or as fine/coarse aggregates by replacing traditional aggregates. In this respect, this study aims to valorize the mineral wastes in particular glass wastes to produce granulated foam glass (as fine aggregates). Granulated foam glasses (GFG) were prepared from the glass powder (glass cullet) and foaming agent (limestone) according to applied manufacturing of GFG (at a heat treatment 850 ° C for 20min). After, self-compacting mortars were elaborated with fine aggregate (sand) and other variant mortars with granulated foam glass at volume ratio (0, 30, 50 and 100 %). Rheological characterization tests (fluidity) and physic-mechanical (density, porosity /absorption of water and mechanical tests) were carried out on studied mortars. The results obtained show that a slightly decreasing of compressive strength of mortars having lightness very important for building construction.

Keywords: glass wastes, lightweight aggregate, mortar, fluidity, density, mechanical strength

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Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

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Authors: Maierhaba Mijiti

Abstract:

Objective：The aim is to understand the relationship between the expression level of the long-non-coding RNA LINC AC008063 and the clinicopathological parameters of patients with head and neck squamous cell carcinoma (HNSCC), and to clarify the biological function of LINC AC008063 in HNSCC cells. Moreover, it provides a potential biomarker for the diagnosis, treatment, and prognosis evaluation of HNSCC. Methods: The expression level of LINC AC008063 in the HNSCC was analyzed using transcriptome sequencing data from the TCGA (The cancer genome atlas) database. The expression levels of LINC AC008063 in human embryonic lung diploid cells 2BS, human immortalized keratinocytes HACAT, HNSCC cell lines CAL-27, Detroit562, AMC-HN-8, FD-LSC-1, FaDu and WSU-HN30 were determined by real-time quantitative PCR (qPCR). RNAi (RNA interference) was introduced for LINC AC008063 knockdown in HNSCC cell lines, the localization and abundance analysis of LINC AC008063 was determined by RT-qPCR, and the biological functions were examined by CCK-8, clone formation, flow cytometry, transwell invasion and migration assays, Seahorse assay. Results: LINC AC008063 was upregulated in HNSCC tissue (P<0.001), and verified b CCK-8, clone formation, flow cytometry, transwell invasion and migration assays, Seahorse assayy qPCR in HNSCC cell lines. The survival analysis revealed that the overall survival rate (OS) of patients with high LINC AC008063 expression group was significantly lower than that in the LINC AC008063 expression group, the median survival times for the two groups were 33.10 months and 61.27 months, respectively (P=0.002). The clinical correlation analysis revealed that its expression was positively correlated with the age of patients with HNSCC (P<0.001) and positively correlated with pathological state (T3+T4＞T1+T2, P=0.03). The RT-qPCR results showed that LINC AC008063 was mainly enriched in cytoplasm (P=0.01). Knockdown of LINC AC008063 inhibited proliferation, colony formation, migration and invasion; the glycolytic capacity was significantly decreased in HNSCC cell lines (P＜0.05). Conclusion: High level of LINC AC008063 was associated with the malignant progression of HNSCC as well as promoting the important biological functions of proliferation, colony formation, migration and invasion; in particular, the glycolytic capacity was decreased in HNSCC cells. Therefore, LINC AC008063 may serve as a potential biomarker for HNSCC and a distinct molecular target to inhibit glycolysis.

Keywords: head and neck squamous cell carcinoma, oncogene, long non-coding RNA, LINC AC008063, invasion and metastasis

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Authors: Andualem Belachew Workie

Abstract:

In a spray pyrolysis process, apatite-Wollastonite glass-ceramics (AW GC) were fabricated with the composition 8.29MgO_50.09-x CaO_34.46SiO2_7.16P2O5_xCaF₂, where x = 0, 0.54, and 5.24 (wt. %). Based on the results, it appears that the CaF2 addition lowers the glass transition temperature (Tg) and crystallization temperature (Tc) of the glasscomposition. In addition, AW GC's bioactivity increases as the soaking time in simulated body fluid (SBF) increases. Adding CaF₂ and varying sintering temperatures altered the density and linear shrinkage percentage of the samples. The formation of fluorapatite with needle-like microstructure and the formation of the wollastonite phase was enhanced with higher CaF2 content, while the growth of the whitlockite phase took place at a higher heat treatment temperature. Adding high CaF₂ content with high sintering temperatures to apatite Wollastonite glass-ceramic composition facilitates the formation of fluorapatite, which is crucial for denture glass-ceramics.

Keywords: apatite-wollastonite glass ceramics, bioactivity, hydroxyapatite, calcium fluoride

Procedia PDF Downloads 98