Search results for: stably-stratified atmospheric boundary layer

Authors: Xianglu Tang, Zhenxue Jiang, Zhuo Li

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Characterization of shale multi scale heterogeneity is an important part to evaluate size and space distribution of shale gas reservoirs in sedimentary basins. The origin of shale heterogeneity has always been a hot research topic for it determines shale micro characteristics description and macro quality reservoir prediction. Shale multi scale heterogeneity was discussed based on thin section observation, FIB-SEM, QEMSCAN, TOC, XRD, mercury intrusion porosimetry (MIP), and nitrogen adsorption analysis from 30 core samples in Silurian Longmaxi formation. Results show that shale heterogeneity can be characterized by pore structure and mineral composition. The heterogeneity of shale pore is showed by different size pores at nm-μm scale. Macropores (pore diameter > 50 nm) have a large percentage of pore volume than mesopores (pore diameter between 2~ 50 nm) and micropores (pore diameter < 2nm). However, they have a low specific surface area than mesopores and micropores. Fractal dimensions of the pores from nitrogen adsorption data are higher than 2.7, what are higher than 2.8 from MIP data, showing extremely complex pore structure. This complexity in pore structure is mainly due to the organic matter and clay minerals with complex pore network structures, and diagenesis makes it more complicated. The heterogeneity of shale minerals is showed by mineral grains, lamina, and different lithology at nm-km scale under the continuous changing horizon. Through analyzing the change of mineral composition at each scale, random arrangement of mineral equal proportion, seasonal climate changes, large changes of sedimentary environment, and provenance supply are considered to be the main reasons that cause shale minerals heterogeneity from microcosmic to macroscopic. Due to scale effect, the change of shale multi scale heterogeneity is a discontinuous process, and there is a transformation boundary between homogeneous and in homogeneous. Therefore, a shale multi scale heterogeneity changing model is established by defining four types of homogeneous unit at different scales, which can be used to guide the prediction of shale gas distribution from micro scale to macro scale.

Keywords: heterogeneity, homogeneous unit, multiscale, shale

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Authors: Jingjing Huang, Nengwei Li, Guanghua Wei, Jiabin You, Chao Wang, Junliang Zhang

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In this work, molecular dynamics (MD) simulation is applied to analyze the mass transport process in the cathode of proton exchange membrane fuel cell (PEMFC), of which all types of molecules situated in the cathode is considered. a reasonable and effective MD simulation process is provided, and models were built and compared using both Materials Studio and LAMMPS. The mass transport is one of the key issues in the study of proton exchange membrane fuel cells (PEMFCs). In this report, molecular dynamics (MD) simulation is applied to analyze the influence of Nafion ionomer distribution and Pt nano-particle size on mass transport process in the cathode. It is indicated by the diffusion coefficients calculation that a larger quantity of Nafion, as well as a higher equivalent weight (EW) value, will hinder the transport of oxygen. In addition, medium-sized Pt nano-particles (1.5~2nm) are more advantageous in terms of proton transport compared with other particle sizes (0.94~2.55nm) when the center-to-center distance between two Pt nano-particles is around 5 nm. Then mass transport channels are found to be formed between the hydrophobic backbone and the hydrophilic side chains of Nafion ionomer according to the radial distribution function (RDF) curves. And the morphology of these channels affected by the Pt size is believed to influence the transport of hydronium ions and, consequently the performance of PEMFC.

Keywords: cathode catalytic layer, mass transport, molecular dynamics, proton exchange membrane fuel cell

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Authors: Lamia Bourdache, Amar Djema

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The effect of non-Newtonian property (power law index n) on traveling waves of thin layer of power law fluid flowing over an inclined plane is investigated. For this, a simplified second-order two-equation model (SM) is used. The complete model is second-order four-equation (CM). It is derived by combining the weighted residual integral method and the lubrication theory. This is due to the fact that at the beginning of the instability waves, a very small number of waves is observed. Using a suitable set of test functions, second order terms are eliminated from the calculus so that the model is still accurate to the second order approximation. Linear, spatial, and temporal stabilities are studied. For travelling waves, a particular type of wave form that is steady in a moving frame, i.e., that travels at a constant celerity without changing its shape is studied. This type of solutions which are characterized by their celerity exists under suitable conditions, when the widening due to dispersion is balanced exactly by the narrowing effect due to the nonlinearity. Changing the parameter of celerity in some range allows exploring the entire spectrum of asymptotic behavior of these traveling waves. The (SM) model is converted into a three dimensional dynamical system. The result is that the model exhibits bifurcation scenarios such as heteroclinic, homoclinic, Hopf, and period-doubling bifurcations for different values of the power law index n. The influence of the non-Newtonian parameter on the nonlinear development of these travelling waves is discussed. It is found at the end that the qualitative characters of bifurcation scenarios are insensitive to the variation of the power law index.

Keywords: inclined plane, nonlinear stability, non-Newtonian, thin film

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Authors: Zhaopeng Zhu, Xianzhi Song, Gensheng Li

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Transports of solid particles through the drill pipe, drill string-hole annulus and hydraulically generated fractures are important dynamic processes encountered in oil and gas well drilling and completion operations. Different from particle transport in infinite space, the transports of cuttings, proppants and formation sand are hindered by a finite boundary. Therefore, an accurate description of the particle transport behavior under the bounded wall conditions encountered in drilling and hydraulic fracturing operations is needed to improve drilling safety and efficiency. In this study, the particle settling experiments were carried out to investigate the particle settling behavior in the pipe, annulus and between the parallel plates filled with power-law fluids. Experimental conditions simulated the particle Reynolds number ranges of 0.01-123.87, the dimensionless diameter ranges of 0.20-0.80 and the fluid flow behavior index ranges of 0.48-0.69. Firstly, the wall effect of the annulus is revealed by analyzing the settling process of the particles in the annular geometry with variable inner pipe diameter. Then, the geometric continuity among the pipe, annulus and parallel plates was determined by introducing the ratio of inner diameter to an outer diameter of the annulus. Further, a unified dimensionless diameter was defined to confirm the relationship between the three different geometry in terms of the wall effect. In addition, a dimensionless term independent from the settling velocity was introduced to establish a unified explicit settling velocity model applicable to pipes, annulus and fractures with a mean relative error of 8.71%. An example case study was provided to demonstrate the application of the unified model for predicting particle settling velocity. This paper is the first study of annulus wall effects based on the geometric continuity concept and the unified model presented here will provide theoretical guidance for improved hydraulic design of cuttings transport, proppant placement and sand management operations.

Keywords: wall effect, particle settling velocity, cuttings transport, proppant transport in fracture

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Authors: Zahra Khoshnood, Reza Khoshnood

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The aim of present study was to monitor the presence of Trichodina sp. in Rainbow trout, Oncorhynchus mykiss collected from various fish farms in the western provinces of Iran during January, 2013- January, 2014. Out of 675 sampled fish 335, (49.16%) were infested with Trichodina. The highest prevalence was observed in the spring and winter followed by autumn and summer. In general, the intensity of infection was low except in cases where outbreaks of Trichodiniasis endangered the survival of fish in some ponds. In light infestation Trichodina is usually present on gills, fins and skin of apparently healthy fish. Clinical signs of Trichodiniasis only appear on fish with heavy infections and cases of moderate ones that are usually exposed to one or more stress factors including, rough handling during transportation from ponds, overcrowdness, malnutrition, high of free ammonia and low of oxygen concentration. Clinical signs of Trichodiniasis in sampled fish were sluggish movement, loss of appetite, black coloration, necrosis and ulcer on different parts of the body, detached scales and excessive accumulation of mucous in gill pouches. The most obvious histopathological changes in diseased fish were sloughing of the epidermal layer, aggregation of leucocytes and melanine-carrying cells (between the dermis and hypodermis) and proliferative changes including hyperplasia and hypertrophy of the epithelial lining cells of gill filaments which resulted in fusion of secondary lamellae. Control of Trichodiniasis, has been achieved by formalin bath treatment at a concentration of 250 ppm for one hour.

Keywords: gill, histopathology, rainbow trout, Trichodina

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Authors: Muhammad Qadir, Yuncang Li, Cuie Wen

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Surface properties such as topography and physicochemistry of metallic implants determine the cell behavior. The surface of titanium (Ti)-based implant can be modified to enhance the bioactivity and biocompatibility. In this study, a self-organized titania–niobium pentoxide–zirconia (TiO₂–Nb₂O₅–ZrO₂) nanotubular layer on β phase Ti35Zr28Nb alloy was fabricated via electrochemical anodization. Energy-dispersive X-ray spectroscopy (EDX), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS) and water contact angle measurement techniques were used to investigate the nanotubes dimensions (i.e., the inner and outer diameters, and wall thicknesses), microstructural features and evolution of the hydrophilic properties. The in vitro biocompatibility of the TiO₂–Nb₂O₅–ZrO₂ nanotubes (NTs) was assessed by using osteoblast cells (SaOS2). Influence of anodization parameters on the morphology of TiO₂–Nb₂O₅–ZrO₂ NTs has been studied. The results indicated that the average inner diameter, outer diameter and the wall thickness of the TiO₂–Nb₂O₅–ZrO₂ NTs were ranged from 25–70 nm, 45–90 nm and 5–13 nm, respectively, and were directly influenced by the applied voltage during anodization. The average inner and outer diameters of NTs increased with increasing applied voltage, and the length of NTs increased with increasing anodization time and water content of the electrolyte. In addition, the size distribution of the NTs noticeably affected the hydrophilic properties and enhanced the biocompatibility as compared with the uncoated substrate. The results of this study could be considered for developing nano-scale coatings for a wide range of biomedical applications.

Keywords: Titanium alloy, TiO₂–Nb₂O₅–ZrO₂ nanotubes, anodization, surface wettability, biocompatibility

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Authors: Bander Alzahrani

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Information-centric networking (ICN) using architectures such as Publish-Subscribe Internet Routing Paradigm (PSIRP) is one of the promising candidates for a future Internet, has recently been under the spotlight by the research community to investigate the possibility of redesigning the current Internet architecture to solve many issues such as routing scalability, security, and quality of services issues.. The Bloom filter-based forwarding is a source-routing approach that is used in the PSIRP architecture. This mechanism is vulnerable to brute force attacks which may lead to denial-of-service (DoS) attacks. In this work, we present a new forwarding approach that keeps the advantages of Bloom filter-based forwarding while mitigates attacks on the forwarding mechanism. In practice, we introduce a special type of forwarding nodes called Edge-FW to be placed at the edge of the network. The role of these node is to add an extra security layer by validating and inspecting packets at the edge of the network against brute-force attacks and check whether the packet contains a legitimate forwarding identifier (FId) or not. We leverage Certificateless Aggregate Signature (CLAS) scheme with a small size of 64-bit which is used to sign the FId. Hence, this signature becomes bound to a specific FId. Therefore, malicious nodes that inject packets with random FIds will be easily detected and dropped at the Edge-FW node when the signature verification fails. Our preliminary security analysis suggests that with the proposed approach, the forwarding plane is able to resist attacks such as DoS with very high probability.

Keywords: bloom filter, certificateless aggregate signature, denial-of-service, information centric network

Procedia PDF Downloads 179

Authors: Anirban Dey, Sukanta Kumar Dash, Bishnupada Mandal

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Carbondioxide (CO2) is a major greenhouse gas responsible for global warming and fossil fuel power plants are the main emitting sources. Therefore the capture of CO2 is essential to maintain the emission levels according to the standards. Carbon capture and storage (CCS) is considered as an important option for stabilization of atmospheric greenhouse gases and minimizing global warming effects. There are three approaches towards CCS: Pre combustion capture where carbon is removed from the fuel prior to combustion, Oxy-fuel combustion, where coal is combusted with oxygen instead of air and Post combustion capture where the fossil fuel is combusted to produce energy and CO2 is removed from the flue gases left after the combustion process. Post combustion technology offers some advantage as existing combustion technologies can still be used without adopting major changes on them. A number of separation processes could be utilized part of post –combustion capture technology. These include (a) Physical absorption (b) Chemical absorption (c) Membrane separation (d) Adsorption. Chemical absorption is one of the most extensively used technologies for large scale CO2 capture systems. The industrially important solvents used are primary amines like Monoethanolamine (MEA) and Diglycolamine (DGA), secondary amines like diethanolamine (DEA) and Diisopropanolamine (DIPA) and tertiary amines like methyldiethanolamine (MDEA) and Triethanolamine (TEA). Primary and secondary amines react fast and directly with CO2 to form stable carbamates while Tertiary amines do not react directly with CO2 as in aqueous solution they catalyzes the hydrolysis of CO2 to form a bicarbonate ion and a protonated amine. Concentrated Piperazine (PZ) has been proposed as a better solvent as well as activator for CO2 capture from flue gas with a 10 % energy benefit compared to conventional amines such as MEA. However, the application of concentrated PZ is limited due to its low solubility in water at low temperature and lean CO2 loading. So following the performance of PZ its derivative 2-Aminoethyl piperazine (AEP) which is a cyclic amine can be explored as an activator towards the absorption of CO2. Vapour liquid equilibrium (VLE) in CO2 capture systems is an important factor for the design of separation equipment and gas treating processes. For proper thermodynamic modeling accurate equilibrium data for the solvent system over a wide range of temperatures, pressure and composition is essential. The present work focuses on the determination of VLE data for (AEP + H2O) system at 40 °C for various composition range.

Keywords: absorption, aminoethyl piperazine, carbondioxide, vapour liquid equilibrium

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Authors: Nacéra Benoussaid, Lehalali Meriem, Benchabane Messaoud

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Our work focuses on the production of compound antibiotic effect of volatile nature namely hydrogen cyanide and the production and identification of molecules phénazinique by some strains of fluorescent Pseudomonas spp isolated from the rhizosphere of some trees for a possible use as bio pesticides antifungal effect and/or antibiotic. We tested the production of hydrogen cyanide of 21 strains of Pseudomonas spp. fluorescent among them 19 strains (90, 47%) showed a positive cyanogenesis.The antagonism test executed in vitro showed that Pseudomonas strains have a higher anti fungal effect relative to their antibacterial effect with diameters of inhibition zones up to 3, 9 cm recorded by the strain F48 against Coleosporiumsp compared with recorded results against bacteria with a maximum inhibition of 1, 26 cm among this antagonistic strain.Three strains were selected by testing for producing phénazines namely PI9, BB9 and F20. The effect of the antimicrobial activity was performed on different culture media (GN, King B, ISP2 and PDA). The results of our study allowed us to retain the King B medium as ideal medium for the production of secondary metabolite. The produced phenazinique compounds was extracted from various organic solvents, and after the results of antibiographie against germs - targets, the extracts of ethyl acetate gave the best results compared to dichloromethane and hexane.The Analysis of these compounds of antibiotic phenazinique effect within layer chromatography (CCM) and high performance liquid chromatography( HPLC) indicate that both strains PI9 and F20 are productive of phenazine-1-carboxylic acid (PCA). The BB9 strain is suspected to be productive of another phenazinique compound.

Keywords: Pseudomonas ssp. fluorescents, antagonism in vitro, secondary metabolite, phenazines, biopesticide.

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Authors: Kevin Klein-Cardeña

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For Julia Kristeva, contra Lacan, the instinctive body refuses to go away within discourse. Neither is the pre-Oedipal stage of maternal fusion vanquished by the emergence of language and with it, the law of the father. On the contrary, Kristeva argues, the pre-symbolic ambivalently haunts the society of speech, simultaneously animating and threatening the very foundations of signification. Kristeva invents the term “the semiotic” to refer to this continual breaking-through of the material unconscious onto the scene of meaning. This presentation examines Kristeva’s semiotic as a theoretical gesture that itself is a disruption of discourse, re-presenting the ‘return of the repressed’ body in theory—-the breaking-through of the unconscious onto the science of meaning. Faced with linguistic theories concerned with abstract sign-systems as well as Lacanian doctrine privileging the linguistic sign unequivocally over the bodily drive, Kristeva’s theoretical corpus issues the message of a psychic remainder that disrupts with a view toward replenishing theoretical accounts of language and sense. Reviewing Semiotic challenge across these two levels (the sense and science of language), the presentation suggests that Kristeva’s offerings constitute a coherent gestalt, providing an account of the feminist nature of her dual intervention. In contrast to other feminist critiques, Kristeva’s gesture hinges on its restoration of the maternal contribution to subjectivity. Against the backdrop of ‘phallogocentric’ and ‘necrophilic’ theories that strip language of a subject and strip the subject of a body, Kristeva recasts linguistic study through a metaphor of life and birthing. Yet the semiotic fragments the subject it produces, dialoguing with an unconscious curtailed by but also exceeding the symbolic order of signification. Linguistics, too, becomes fragmented in the same measure as it is more meaningfully renewed by its confrontation with the semiotic body. It is Kristeva’s own body that issues this challenge, on both sides of the boundary between the theory and the theorized. The Semiotic becomes comprehensible as a project unified by its concern to disrupt and rehabilitate language, the subject, and the scholarly discourses that treat them.

Keywords: Julia kristeva, the Semiotic, french feminism, psychoanalysic theory, linguistics

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Authors: Görkem Günay, Bilge Ar

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Selymbria is an ancient maritime city, approximately 60 km west to Constantinople. Although it was a particularly important settlement during the Byzantine period, our knowledge about its Byzantine layer is rather sketchy. On the other hand, one of the Byzantine churches of Selymbria, namely Hagios Spyridon which had been survived until the beginning of 20th century, deserves special attention. The church is mainly known via textual and visual data from the end of 19th and the beginning of 20th century. These documents, together with some architectural pieces which most probably were belonging to the church, indicate that Hagios Spyridon Church was built in ‘simple domed octagon’ plan-scheme. Nothing from the building is preserved in-situ today. However, this small church helps to fill a very important gap in the history of Middle Byzantine architecture and occupies a notable place in the on-going discussion of the origins of ‘domed octagon’ churches of Helladic paradigm and their link with the capital. This study aims to reexamine the now lost church of Hagios Spyridon in the context of architectural developments of Middle Byzantine period. In the presentation, the exact location and the architecture of the church will be tried to be clarified using the existing documents and the publications of previous scholars. Some new architectural pieces which possibly belonged to the church, will be introduced and interpretations on existing restitution drawings will be made. The church will be architecturally compared with the oldest known example of the plan-scheme, Nea Moni on Chios and its later local copies. The study of Hagios Spyridon Church of Selymbria, hopefully, will contribute to the discussion of the possible influence of the capital on the plan-scheme and will help us to ask further questions about the close relations between Constantinopolitan and provincial architecture.

Keywords: Hagios Spyridon church, insular domed octagon, middle Byzantine architecture, silymarin

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Authors: Mostafa Zandi, Ramin Mansouri

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Spillways are one of the most important hydraulic structures of dams that provide the stability of the dam and downstream areas at the time of flood. Morning-Glory spillway is one of the common spillways for discharging the overflow water behind dams, these kinds of spillways are constructed in dams with small reservoirs. In this research, the hydraulic flow characteristics of a morning-glory spillways are investigated with CFD model. Two dimensional unsteady RANS equations were solved numerically using Finite Volume Method. The PISO scheme was applied for the velocity-pressure coupling. The mostly used two-equation turbulence models, k- and k-, were chosen to model Reynolds shear stress term. The power law scheme was used for discretization of momentum, k , and  equations. The VOF method (geometrically reconstruction algorithm) was adopted for interface simulation. The results show that the fine computational grid, the input speed condition for the flow input boundary, and the output pressure for the boundaries that are in contact with the air provide the best possible results. Also, the standard wall function is chosen for the effect of the wall function, and the turbulent model k -ε (Standard) has the most consistent results with experimental results. When the jet is getting closer to end of basin, the computational results increase with the numerical results of their differences. The lower profile of the water jet has less sensitivity to the hydraulic jet profile than the hydraulic jet profile. In the pressure test, it was also found that the results show that the numerical values of the pressure in the lower landing number differ greatly in experimental results. The characteristics of the complex flows over a Morning-Glory spillway were studied numerically using a RANS solver. Grid study showed that numerical results of a 57512-node grid had the best agreement with the experimental values. The desired downstream channel length was preferred to be 1.5 meter, and the standard k-ε turbulence model produced the best results in Morning-Glory spillway. The numerical free-surface profiles followed the theoretical equations very well.

Keywords: morning-glory spillway, CFD model, hydraulic characteristics, wall function

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Authors: P. Dey, S. K. Pal

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Ceramics or glass ceramics with the property of bone bonding at the nearby tissues and producing possible bone in growth are known to be bioactive. The most extensively used glass in this context is 45S5 which is a silica based bioglass mostly explored in the field of tissue engineering as scaffolds for bone repair. Nowadays, the borate based bioglass are being utilized in orthopedic area largely due to its superior bioactivity with the formation of bone bonding. An attempt has been made, in the present study, to observe the effect of B2O3 addition in 45S5 glass and perceive its consequences on the thermal, mechanical and biological properties. The B2O3 was added in 1, 2.5, and 5 wt% with simultaneous reduction in the silica content of the 45S5 composition. The borate based bioglass has been synthesized by the means of sol-gel route. The synthesized powders were then thermally analyzed by DSC-TG. The as synthesized powders were then calcined at 600ºC for 2hrs. The calcined powders were then pressed into pellets followed by sintering at 850ºC with a holding time of 2hrs. The phase analysis and the microstructural analysis of the as synthesized and calcined powder glass samples and the sintered glass samples were being carried out using XRD and FESEM respectively. The formation of hydroxyapatite layer was performed by immersing the sintered samples in the simulated body fluid (SBF) and mechanical property has been tested for the sintered samples by universal testing machine (UTM). The sintered samples showed the presence of sodium calcium silicate phase while the formation of hydroxyapaptite takes place for SBF immersed samples. The formation of hydroxyapatite is more pronounced in case of borated based glass samples instead of 45S5.

Keywords: 45S5 bioglass, bioactive, borate, hydroxyapatite, sol-gel synthesis

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Authors: Saba Gachpaz, Hamid Reza Heidari

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The sharp increase in population growth leads to more pressure on agricultural areas to satisfy the food supply. To achieve this, more resources should be consumed and, besides other environmental concerns, highlight sustainable agricultural development. Land-use management is a crucial factor in obtaining optimum productivity. Machine learning is a widely used technique in the agricultural sector, from yield prediction to customer behavior. This method focuses on learning and provides patterns and correlations from our data set. In this study, nine physical control factors, namely, soil classification, electrical conductivity, normalized difference water index (NDWI), groundwater level, elevation, annual precipitation, pH of water, annual mean temperature, and slope in the alluvial plain in Khuzestan (an agricultural hotspot in Iran) are used to decide the best agricultural land use for both rainfed and irrigated agriculture for ten different crops. For this purpose, each variable was imported into Arc GIS, and a raster layer was obtained. In the next level, by using training samples, all layers were imported into the python environment. A random forest model was applied, and the weight of each variable was specified. In the final step, results were visualized using a digital elevation model, and the importance of all factors for each one of the crops was obtained. Our results show that despite 62% of the study area being allocated to agricultural purposes, only 42.9% of these areas can be defined as a suitable class for cultivation purposes.

Keywords: land suitability, machine learning, random forest, sustainable agriculture

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Authors: Zakiullah Kalwar, Shabeer Ahmed Abbasi

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This research encompasses the study of Cretaceous Sembar Formation Shale Gas potential at Hajipur area. This study has been done with the approach of geophysical data integration. The structure is NE – SW trending anticline with two map able compartments at Cretaceous Sembar level. The study area is located within proven petroleum system. Cretaceous Sembar/Goru formation is in a Wet gas window and Tertiary source is possibly in the oil window. Potential seals are present in Upper Ranikot shale beds and Intra-Lower Ranikot shales. The effectiveness and presence of source and reservoir rocks are favorable in the area of interest. Cretaceous Sembar Shale and Goru Shale beds with good organic content (TOC upto 4%, Type II/III) are currently in gas generation window in the area. Source rock intervals are also reported in Eocene Kirthar Group (TOC upto 8%, Type –II). Good reservoir quality Paleocene Lower Ranikot and Cretaceous Sembar shale beds exist in the area. The collision between Indian and Eurasian Plates during Tertiary initiated folding and thrusting. The first phase of thrusting involved ophiolite emplacement along the western margins of the Indian Plate (west of the area under review). The main phase of thrusting in the Sulaiman region was from Late Miocene to the present. The study area contains Permian to Recent clastics and carbonates. The succession generally is younger in the southeast than in northwest. Intraformational sedimentation breaks are pronounced in Permian and Jurassic. Sulaiman Range is bounded by the Western Sulaiman Transform Fault Zone (of which the Kingri Fault is the major fault) to the west and by the Domanda Fault to the east. The Domanda Fault also constitutes the western boundary of the Sulaiman Foredeep, lies in sulaiman foredeep where subsurface having prominent independent closure. Several reservoir horizons of Jurassic to Eocene are established hydrocarbon producers in the Hajipur area.

Keywords: enough size, good potential, shale gas, structure closure

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Authors: Muhammad Umar Kiani, Muhammad Shahbaz, Hassan Akbar

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Simulation of a high speed inviscid steady ideal air flow around a 2D/axial-symmetry body was carried out by the use of mb_cns code. mb_cns is a program for the time-integration of the Navier-Stokes equations for two-dimensional compressible flows on a multiple-block structured mesh. The flow geometry may be either planar or axisymmetric and multiply-connected domains can be modeled by patching together several blocks. The main simulation code is accompanied by a set of pre and post-processing programs. The pre-processing programs scriptit and mb_prep start with a short script describing the geometry, initial flow state and boundary conditions and produce a discretized version of the initial flow state. The main flow simulation program (or solver as it is sometimes called) is mb_cns. It takes the files prepared by scriptit and mb_prep, integrates the discrete form of the gas flow equations in time and writes the evolved flow data to a set of output files. This output data may consist of the flow state (over the whole domain) at a number of instants in time. After integration in time, the post-processing programs mb_post and mb_cont can be used to reformat the flow state data and produce GIF or postscript plots of flow quantities such as pressure, temperature and Mach number. The current problem is an example of supersonic inviscid flow. The flow domain for the current problem (strake configuration wing) is discretized by a structured grid and a finite-volume approach is used to discretize the conservation equations. The flow field is recorded as cell-average values at cell centers and explicit time stepping is used to update conserved quantities. MUSCL-type interpolation and one of three flux calculation methods (Riemann solver, AUSMDV flux splitting and the Equilibrium Flux Method, EFM) are used to calculate inviscid fluxes across cell faces.

Keywords: steady flow simulation, processing programs, simulation code, inviscid flux

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Authors: Pramit Garg, Vikas Kumar

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In December 2015, all the members of the United Nations Framework Convention on Climate Change (UNFCCC) unanimously adopted the historic Paris Agreement. As per the convention, 197 countries have followed the guidelines of the agreement and have agreed to reduce the use of fossil fuels and also reduce the carbon emission to reach net carbon neutrality by 2050 and reduce the global temperature by 2°C by the year 2100. Globally, transport accounts for 23% of the energy-related CO2 that feeds global warming. Decarbonization of the transport sector is an essential step towards achieving India’s nationally determined contributions and net zero emissions by 2050. Metro rail systems are playing a vital role in the decarbonization of the transport sector as they create metro cities for the “21st-century world” that could ensure “mobility, connectivity, productivity, safety and sustainability” for the populace. Metro rail was introduced in Delhi in 2002 to decarbonize Delhi-National Capital Region and to provide a sustainable mode of public transportation. Metro Rail Projects significantly contribute to pollution reduction and are thus a prerequisite for sustainable development. The Delhi Metro is the 1ˢᵗ metro system in the world to earn carbon credits from Clean Development Mechanism (CDM) projects registered under United Nations Framework Convention on Climate Change. A good Metro Project with reasonable network coverage attracts a modal shift from various private modes and hence fewer vehicles on the road, thus restraining the pollution at the source. The absence of Greenhouse Gas emissions from the vehicle of modal shift passengers and lower emissions due to decongested roads contribute to the reduction in Green House Gas emissions and hence overall reduction in atmospheric pollution. The reduction in emission during the horizon year 2002 to 2019 has been estimated using emission standards and deterioration factor(s) for different categories of vehicles. Presently, our results indicate that the Delhi Metro system has reduced approximately 17.3% of motorized trips by road resulting in an emission reduction significantly. Overall, Delhi Metro, with an immediate catchment area of 17% of the National Capital Territory of Delhi (NCTD), is helping today to reduce 387 tonnes of emissions per day and 141.2 ktonnes of emissions yearly. The findings indicate that the Metro rail system is driving cities towards a more livable environment.

Keywords: Delhi metro, GHG emission, sustainable public transport, urban transport

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Authors: Pradeep G. Siddheshwar, K. M. Lakshmi

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The present study deals with weakly non-linear stability analysis of Rayleigh-Benard-Brinkman convection in nanoliquid-saturated porous enclosures. The modified-Buongiorno-Brinkman model (MBBM) is used for the conservation of linear momentum in a nanoliquid-saturated-porous medium under the assumption of Boussinesq approximation. Thermal equilibrium is imposed between the base liquid and the nanoparticles. The thermophysical properties of nanoliquid are modeled using phenomenological laws and mixture theory. The fifth-order Lorenz model is derived for the problem and is then reduced to the first-order Ginzburg-Landau equation (GLE) using the multi-scale method. The analytical solution of the GLE for the amplitude is then used to quantify the heat transport in closed form, in terms of the Nusselt number. It is found that addition of dilute concentration of nanoparticles significantly enhances the heat transport and the dominant reason for the same is the high thermal conductivity of the nanoliquid in comparison to that of the base liquid. This aspect of nanoliquids helps in speedy removal of heat. The porous medium serves the purpose of retainment of energy in the system due to its low thermal conductivity. The present model helps in making a unified study for obtaining the results for base liquid, nanoliquid, base liquid-saturated porous medium and nanoliquid-saturated porous medium. Three different types of enclosures are considered for the study by taking different values of aspect ratio, and it is observed that heat transport in tall porous enclosure is maximum while that of shallow is the least. Detailed discussion is also made on estimating heat transport for different volume fractions of nanoparticles. Results of single-phase model are shown to be a limiting case of the present study. The study is made for three boundary combinations, viz., free-free, rigid-rigid and rigid-free.

Keywords: Boungiorno model, Ginzburg-Landau equation, Lorenz equations, porous medium

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Authors: Vanda Ferreira Ribeiro, Daiane Tomacheski, Douglas Naue Simões, Michele Pitto, Ruth Marlene Campomanes Santana

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Indoor environments, such as car cabins and public transportation vehicles are places where users are subject to air quality. Microorganisms (bacteria, fungi, yeasts) enter these environments through windows, ventilation systems and may use the organic particles present as a growth substrate. In addition, atmospheric pollutants can act as potential carbon and nitrogen sources for some microorganisms. Compounds base SEBS copolymers, poly(styrene-b-(ethylene-co-butylene)-b-styrene, are a class of thermoplastic elastomers (TPEs), fully recyclable and largely used in automotive parts. Metals, such as cooper and silver, have biocidal activities and the production of the SEBS compounds by melting blending with these agents can be a good option for producing compounds for use in plastic parts of ventilation systems and automotive air-conditioning, in order to minimize the problems caused by growth of pathogenic microorganisms. In this sense, the aim of this work was to evaluate the effect of copper microparticles as antimicrobial agent in compositions based on SEBS/PP/oil/calcite. Copper microparticles were used in weight proportion of 0%, 1%, 2% and 4%. The compounds were prepared using a co-rotating double screw extruder (L/D ratio of 40/1 and 16 mm screw diameter). The processing parameters were 300 rpm of screw rotation rate, with a temperature profile between 150 to 190°C. SEBS based TPE compounds were injection molded. The compounds emission were characterized by gravimetric fogging test. Compounds were characterized by physical (density and staining by contact), mechanical (hardness and tension properties) and rheological properties (melt volume rate – MVR). Antibacterial properties were evaluated against Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli) strains. To avaluate the abilities toward the fungi have been chosen Aspergillus niger (A. niger), Candida albicans (C. albicans), Cladosporium cladosporioides (C. cladosporioides) and Penicillium chrysogenum (P. chrysogenum). The results of biological tests showed a reduction on bacteria in up to 88% in E.coli and up to 93% in S. aureus. The tests with fungi showed no conclusive results because the sample without copper also demonstrated inhibition of the development of these microorganisms. The copper addition did not cause significant variations in mechanical properties, in the MVR and the emission behavior of the compounds. The density increases with the increment of copper in compounds.

Keywords: air conditioner, antimicrobial, cooper, SEBS

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Authors: N. N. Orlova, A. S. Aronin, Yu. P. Kabanov, S. I. Bozhko, V. S. Gornakov

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We have investigated the change of the magnetic structure and the hysteresis properties of iron-based microwires after decreasing levels of internal mechanical stresses. The magnetic structure was investigated by the method of magneto-optical indicator film and the method of magnetic force microscopy. The hysteresis properties were studied by the vibrating sample magnetometer. The stresses were decreased by removing the glass coat and/or by low-temperature isothermal annealing. Previously, the authors carried out experimentally investigation of the magnetic structure of Fe-based microwire using these methods. According to the obtained results the domain structure of a microwire with a positive magnetostriction is composed of the inner cylindrical domains with the magnetization along the wire axis and the surface layer of the ring shape domains with the radial direction of magnetization. Surface ring domains with opposite magnetization direction (i.e., to the axis or from the axis) alternate with each other. For the first time the size of magnetic domains was determined experimentally. In this study it was found that in the iron-based microwires the value of the coercive force can be reduce more than twice by decreasing levels of internal mechanical stresses. Decrease of the internal stress value by the relaxation annealing influence on the magnetic structure. So in the as-prepared microwires observed local deviations of the magnetization of the magnetic core domains from the axis of the wire. After low-temperature annealing the local deviations of magnetization is not observed.

Keywords: amorphous microwire, magnetic structure, internal stress, hysteresis properties, ferromagnetic

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Authors: Jing Nan

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The air breakdown voltage in compact circuit breakers is a critical factor in the design and reliability of electrical distribution systems. This voltage determines the threshold at which the air insulation between conductors will fail or 'break down,' leading to an arc. This phenomenon is highly sensitive to the conditions within the breaker, such as the temperature and the distance between electrodes. Typically, air breakdown voltage models have been reliable for predicting failure under standard operational temperatures. However, in conditions post-arcing, where temperatures can soar above 2000K, these models face challenges due to the complex physics of ionization and electron behaviour at such high-energy states. Building upon the foundational understanding that the breakdown mechanism is initiated by free electrons and propelled by electric fields, which lead to ionization and, potentially, to avalanche or streamer formation, we acknowledge the complexity introduced by high-temperature environments. Recognizing the limitations of existing experimental data, a notable research gap exists in the accurate prediction of breakdown voltage at elevated temperatures, typically observed post-arcing, where temperatures exceed 2000K.To bridge this knowledge gap, we present a method that integrates gap distance and high-temperature effects into air breakdown voltage assessment. The proposed model is grounded in the physics of ionization, accounting for the dynamic behaviour of free electrons which, under intense electric fields at elevated temperatures, lead to thermal ionization and potentially reach the threshold for streamer formation as Meek's criterion. Employing the Saha equation, our model calculates equilibrium electron densities, adapting to the atmospheric pressure and the hot temperature regions indicative of post-arc temperature conditions. Our model is rigorously validated against established experimental data, demonstrating substantial improvements in predicting air breakdown voltage in the high-temperature regime. This work significantly improves the predictive power for air breakdown voltage under conditions that closely mimic operational stressors in compact circuit breakers. Looking ahead, the proposed methods are poised for further exploration in alternative insulating media, like SF6, enhancing the model's utility for a broader range of insulation technologies and contributing to the future of high-temperature electrical insulation research.

Keywords: air breakdown voltage, high-temperature insulation, compact circuit breakers, electrical discharge, saha equation

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Authors: G. St-Pierre-Lemieux, E. Askari Mahvelati, D. Groleau, P. Proulx

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Mathematical modeling has become an important tool for the study of foam behavior. Computational Fluid Dynamic (CFD) can be used to investigate the behavior of foam around foam breakers to better understand the mechanisms leading to the ‘destruction’ of foam. The focus of this investigation was the simple cone foam breaker, whose performance has been identified in numerous studies. While the optimal pumping angle is known from the literature, the contribution of pressure drop, shearing, and centrifugal forces to the foam syneresis are subject to speculation. This work provides a screening of those factors against changes in the cone angle and foam rheology. The CFD simulation was made with the open source OpenFOAM toolkits on a full three-dimensional model discretized using hexahedral cells. The geometry was generated using a python script then meshed with blockMesh. The OpenFOAM Volume Of Fluid (VOF) method was used (interFOAM) to obtain a detailed description of the interfacial forces, and the model k-omega SST was used to calculate the turbulence fields. The cone configuration allows the use of a rotating wall boundary condition. In each case, a pair of immiscible fluids, foam/air or water/air was used. The foam was modeled as a shear thinning (Herschel-Buckley) fluid. The results were compared to our measurements and to results found in the literature, first by computing the pumping rate of the cone, and second by the liquid break-up at the exit of the cone. A 3D printed version of the cones submerged in foam (shaving cream or soap solution) and water, at speeds varying between 400 RPM and 1500 RPM, was also used to validate the modeling results by calculating the torque exerted on the shaft. While most of the literature is focusing on cone behavior using Newtonian fluids, this works explore its behavior in shear thinning fluid which better reflects foam apparent rheology. Those simulations bring new light on the cone behavior within the foam and allow the computation of shearing, pressure, and velocity of the fluid, enabling to better evaluate the efficiency of the cones as foam breakers. This study contributes to clarify the mechanisms behind foam breaker performances, at least in part, using modern CFD techniques.

Keywords: bioreactor, CFD, foam breaker, foam mitigation, OpenFOAM

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Authors: James Kralj

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Commercial shellfish aquaculture makes significant contributions to the economy and culture of the Pacific Northwest United States. The industry faces intense pressure to minimize environmental impacts as a result of Federal policies like the Magnuson-Stevens Fisheries Conservation and Management Act and the Endangered Species Act. These policies demand the protection of essential fish habitat and declare several salmon species as endangered. Consequently, numerous projects related to the protection and rehabilitation of eelgrass beds, a crucial ecosystem for countless fish species, have been proposed at both state and federal levels. Both eelgrass beds and commercial shellfish farms occupy the same physical space, and therefore understanding the effects of shellfish aquaculture on eelgrass ecosystems has become a top ecological and economic priority of both government and industry. This study evaluates the organismal communities that eelgrass and oyster aquaculture habitats support. Water samples were collected from Willapa Bay, Washington; Tillamook Bay, Oregon; Humboldt Bay, California; and Sammish Bay, Washington to compare species diversity in eelgrass beds, oyster aquaculture plots, and boundary edges between these two habitats. Diversity was assessed using a novel technique: environmental DNA (eDNA). All organisms constantly shed small pieces of DNA into their surrounding environment through the loss of skin, hair, tissues, and waste. In the marine environment, this DNA becomes suspended in the water column allowing it to be easily collected. Once extracted and sequenced, this eDNA can be used to paint a picture of all the organisms that live in a particular habitat making it a powerful technology for environmental monitoring. Industry professionals and government officials should consider these findings to better inform future policies regulating eelgrass beds and oyster aquaculture. Furthermore, the information collected in this study may be used to improve the environmental sustainability of commercial shellfish aquaculture while simultaneously enhancing its growth and profitability in the face of ever-changing political and ecological landscapes.

Keywords: aquaculture, environmental DNA, shellfish, sustainability

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Authors: Daniel Canales, Fabián Alvarez, Pablo Varela, Marcela Saavedra, Claudio García, Paula Zapata

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Calcium oxide nanoparticles (n-CaO) ca. 8 nm were obtained from eggshell waste. The n-CaO was incorporated into Poly(lactic acid) PLA matrix in 10 and 20 wt.% of filler content by electrospinning process to obtain PLA/n-CaO nanocomposite fibers as a potential use in scaffold for bone tissue regeneration. The fibers morphology and diameter were homogeneity, the PLA had a diameter of 2.2 ± 0.8 µm and, with the nanoparticles incorporation (20wt.%), reached ca. 2.9 ± 0.9 µm. The PLA/n-CaO nanocomposites fibers showed in vitro bioactivity, capable of inducing the precipitation of hydroxyapatite (HA) layer in the fiber surface after 7 days in Simulated Body Solution (SBF). The biocidal and biological properties of PLA/n-Cao with 20 wt.% were evaluated, showing a 30% reduction in bacterial viability against S. aureus and 11% for E. coli after 6 hours of bacterial suspensions exposure. Furthermore, the fibers did not show a cytotoxic effect on the bone marrow ST-2 cell line, permitting the cell adhesion and proliferation in Roswell Park Memorial Institute medium (RPMI). The PLA/n-CaO with 20 wt.% of nanoparticles showed a higher capacity to promote the osteogenic differentiation, significantly increasing the alkaline phosphatase (ALP) expression after 7 days compared to PLA and cell control. The in vivo analysis corroborated the biocompatibility of scaffolds prepared, the presence of n-CaO in PLA reduced the formation of fibrous encapsulation of the material improve the healing process.

Keywords: electrospun scaffolds, PLA based nanocomposites, calcium oxide nanoparticles, bioactive materials, tissue engineering

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Authors: Tej Varma Y, Debi D. Pant

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Photophysics and rotational dynamics of the fluorescent probe, 6-methoxyquinoline (6MQ) with cationic surfactant, alkyltrimethylammonium bromide (nTAB) micelle solutions have been investigated (n = 12, 14 and 16). Absorption and emission peaks of the dye have been observed to shift at concentrations around critical micellar concentration (cmc) of nTAB compared to that of bulk solutions suggesting probe is in a lower polar environment. The probe senses changes in polarity (ET (30)) brought about by variation of surfactant chain length concentration and is invariably solubilized in the aqueous interface or palisade layer. The order of change in polarity observed was DTAB > CTAB > TTAB. The binding constant study shows that the probe binds strongest with TTAB (is of the order TTAB > CTAB > DTAB) due to deeper penetration into the micelle. The anisotropy decay for the probe in all the nTAB micelles studied have been rationalized based on a two-step model consisting of fast-restricted rotation of the probe and slow lateral diffusion of the probe in the micelle that is coupled to the overall rotation of the micelle. Fluorescence lifetime measurements of probe in the cationic micelles demonstrate the close proximity of the 6MQ to the Br - counterions. The fluorescence lifetimes of TTAB and DTAB are much shorter than in CTAB. These results indicate that 6MQ resides to a substantial degree in the head group region of the micelles. All the changes observed in the steady state fluorescence, microenvironment, fluorescence lifetimes, fluorescence anisotropy, and other calculations are in agreement with each other suggesting binding of the cationic surfactant with the neutral dye molecule.

Keywords: photophysics, chain length, ntaB, micelles

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Authors: Gabriel Montague, Max Vilgalys, Catherine H. Crawford, Jorge Ortiz, Dava Newman

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There has never been so much publicly accessible atmospheric and environmental data. The possibilities of these data are exciting, but the sheer volume of available datasets represents a new challenge for researchers. The task of identifying and working with a new dataset has become more difficult with the amount and variety of available data. Datasets are often documented in ways that differ substantially from the common English used to describe the same topics. This presents a barrier not only for new scientists, but for researchers looking to find comparisons across multiple datasets or specialists from other disciplines hoping to collaborate. This paper proposes a method for addressing this obstacle: creating a knowledge graph to bridge the gap between everyday English language and the technical language surrounding these datasets. Knowledge graph generation is already a well-established field, although there are some unique challenges posed by working with Earth data. One is the sheer size of the databases – it would be infeasible to replicate or analyze all the data stored by an organization like The National Aeronautics and Space Administration (NASA) or the European Space Agency. Instead, this approach identifies topics from metadata available for datasets in NASA’s Earthdata database, which can then be used to directly request and access the raw data from NASA. By starting with a single metadata standard, this paper establishes an approach that can be generalized to different databases, but leaves the challenge of metadata harmonization for future work. Topics generated from the metadata are then linked to topics from a collection of English queries through a variety of standard and custom natural language processing (NLP) methods. The results from this method are then compared to a baseline of elastic search applied to the metadata. This comparison shows the benefits of the proposed knowledge graph system over existing methods, particularly in interpreting natural language queries and interpreting topics in metadata. For the research community, this work introduces an application of NLP to the ecological and environmental sciences, expanding the possibilities of how machine learning can be applied in this discipline. But perhaps more importantly, it establishes the foundation for a platform that can enable common English to access knowledge that previously required considerable effort and experience. By making this public data accessible to the full public, this work has the potential to transform environmental understanding, engagement, and action.

Keywords: earth metadata, knowledge graphs, natural language processing, question-answer systems

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Authors: Zelalem B. Gurmessa, Ignatius W. Ferreira, Henry F. Wissink

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The aim of this paper is to critically examine the factors contributing to academic brain drain in the Sub-Saharan Africa with specific reference to the higher education sector. Africa in general and Sub-Saharan African (SSA) countries, in particular, are experiencing an exodus of highly trained, qualified and competent human resources to other developing and developed countries thereby threatening the overall development of the relevant regions and impeding both public and private service delivery systems in the nation states. The region is currently in a dire situation in terms of health care services, education, science, and technology. The contribution of SSA countries to Science, Technology and Innovation is relatively minimal owing to the migration of skilled professionals due to both push and pull factors. The phenomenon calls for both international and trans-boundary, regional, national and institutional interventions to curb the exodus. Based on secondary data and the review of the literature, the article conceptualizes the antecedents and impacts of human capital flight or brain drain in the SSA countries from a higher education perspective. To this end, the article explores the magnitude, causes, and impacts of brain drain in the region. Despite the lack of consistent data on the magnitude of academic brain drain in the region, a critical analysis of the existing sources shows that pay disparity between developing and developed countries, the lack of enabling working conditions at source countries, fear of security due to political turmoil or unrest, the availability of green pastures and opportunity for development in the receiving countries were identified as major factors contributing to academic brain drain in the region. This hampers the socio-economic, technological and political development of the region. The paper also recommends that further research can be undertaken on the magnitude, causes, characteristics and impact of brain drain on the sustainability and competitiveness of SSA higher education institutions in the region.

Keywords: brain drain, higher education, sub-Saharan Africa, sustainable development

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Authors: Baljinder Singh, Navneet Sharma

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The skin can be used as the site for drug administration for continuous transdermal drug infusion into the systemic circulation. For the continuous diffusion/penetration of the drugs through the intact skin surface membrane-moderated systems, matrix dispersion type systems, adhesive diffusion controlled systems and micro reservoir systems have been developed. Various penetration enhancers are used for the drug diffusion through skin. In matrix dispersion type systems, the drug is dispersed in the solvent along with the polymers and solvent allowed to evaporate forming a homogeneous drug-polymer matrix. Matrix type systems were developed in the present study. In the present work, an attempt has been made to develop a matrix-type transdermal therapeutic system comprising of ondansetron-HCl with different ratios of hydrophilic and hydrophobic polymeric combinations using solvent evaporation technique. The physicochemical compatibility of the drug and the polymers was studied by infrared spectroscopy. The results obtained showed no physical-chemical incompatibility between the drug and the polymers. The patches were further subjected to various physical evaluations along with the in-vitro permeation studies using rat skin. On the basis of results obtained form the in vitro study and physical evaluation, the patches containing hydrophilic polymers i.e. polyvinyl alcohol and poly vinyl pyrrolidone with oleic acid as the penetration enhancer(5%) were considered as suitable for large scale manufacturing with a backing layer and a suitable adhesive membrane.

Keywords: transdermal drug delivery, penetration enhancers, hydrophilic and hydrophobic polymers, ondansetron HCl

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Authors: Jinlai Bian, Zailin Yang, Guanxixi Jiang, Xinzhu Li

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The problem of elastic wave propagation in inhomogeneous medium has always been a classic problem. Due to the frequent occurrence of earthquakes, many economic losses and casualties have been caused, therefore, to prevent earthquake damage to people and reduce damage, this paper studies the dynamic response around the circular inclusion in the whole space with inhomogeneous modulus, the inhomogeneity of the medium is reflected in the shear modulus of the medium with the spatial position, and the density is constant, this method can be used to solve the problem of the underground buried pipeline. Stress concentration phenomena are common in aerospace and earthquake engineering, and the dynamic stress concentration factor (DSCF) is one of the main factors leading to material damage, one of the important applications of the theory of elastic dynamics is to determine the stress concentration in the body with discontinuities such as cracks, holes, and inclusions. At present, the methods include wave function expansion method, integral transformation method, integral equation method and so on. Based on the complex function method, the Helmholtz equation with variable coefficients is standardized by using conformal transformation method and wave function expansion method, the displacement and stress fields in the whole space with circular inclusions are solved in the complex coordinate system, the unknown coefficients are solved by using boundary conditions, by comparing with the existing results, the correctness of this method is verified, based on the superiority of the complex variable function theory to the conformal transformation, this method can be extended to study the inclusion problem of arbitrary shapes. By solving the dynamic stress concentration factor around the inclusions, the influence of the inhomogeneous parameters of the medium and the wavenumber ratio of the inclusions to the matrix on the dynamic stress concentration factor is analyzed. The research results can provide some reference value for the evaluation of nondestructive testing (NDT), oil exploration, seismic monitoring, and soil-structure interaction.

Keywords: circular inclusions, complex variable function, dynamic stress concentration factor (DSCF), inhomogeneous medium

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Authors: Peter Thissen

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In this work, we report about the influence of the chemical potential of water on the carbonation reaction of wollastonite (CaSiO3) as model surface of cement and concrete. Total energy calculations based on density functional theory (DFT) combined with kinetic barrier predictions based on nudge elastic band (NEB) method show that the exposure of the water-free wollastonite surface to CO2 results in a barrier-less carbonation. CO2 reacts with the surface oxygen and forms carbonate (CO32-) complexes together with a major reconstruction of the surface. The reaction comes to a standstill after one carbonate monolayer has been formed. In case one water monolayer is covering the wollastonite surface, the carbonation is no more barrier-less, yet ending in a localized monolayer. Covered with multilayers of water, the thermodynamic ground state of the wollastonite completely changes due to a metal-proton exchange reaction (MPER, also called early stage hydration) and Ca2+ ions are partially removed from solid phase into the H2O/wollastonite interface. Mobile Ca2+ react again with CO2 and form carbonate complexes, ending in a delocalized layer. By means of high resolution time-of-flight secondary-ion mass-spectroscopy images (ToF-SIMS), we confirm that hydration can lead to a partially delocalization of Ca2+ ions on wollastonite surfaces. Finally, we evaluate the impact of our model surface results by means of Low Energy Ion Scattering (LEIS) spectroscopy combined with careful discussion about the competing reactions of carbonation vs. hydration.

Keywords: Calcium-silicate, carbonation, hydration, metal-proton exchange reaction

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