Search results for: spectrum sensing

Authors: V. P. Borker, K. S. Rane, A. J. Bhobe, R. S. Karmali

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Effluent of dye industries contains chemicals and organic dyes. Sometimes they are thrown in the water bodies without any treatment. This leads to environmental pollution and is detrimental to flora and fauna. Semiconducting oxide zinc oxide with wide bandgap 3.37 eV is used as a photocatalyst in degrading organic dyes using UV radiations. It generates electron-hole pair on exposure to UV light. If degradation is aimed at solar radiations, bandgap of zinc oxide is to be reduced so as to utilize visible radiation. Thus, in present study, zinc oxide, ZnO is synthesized from zinc oxalate, N doped zinc oxide, ZnO₁₋ₓNₓ from hydrazinated zinc oxalate, cadmium doped zinc oxide Zn₀.₉Cd₀.₁₀ and magnesium-doped zinc oxide Zn₀.₉Mg₀.₁₀ from mixed metal oxalate and hydrazinated mixed metal oxalate. The precursors were characterized by FTIR. They were decomposed to form oxides and XRD were recorded. The compounds were monophasic. Bandgap was calculated using Diffuse Reflectance Spectrum. The bandgap of ZnO was reduced to 3.24 because of precursor method of synthesis leading large surface area. The bandgap of Zn₀.₉Cd₀.₁₀ was 3.11 eV and that of Zn₀.₉Mg₀.₁₀ 3.41 eV. The lowest value was of ZnO₁₋ₓNₓ 3.09 eV. These oxides were used to degrade methylene blue, a model dye in sunlight. ZnO₁₋ₓNₓ was also used to degrade effluent of industry manufacturing colours, crayons and markers. It was observed that ZnO₁₋ₓNₓ acts as a good photocatalyst for degradation of methylene blue. It can degrade the solution within 120 minutes. Similarly, diluted effluent was decolourised using this oxide. Some colours were degraded using ZnO. Thus, the use of these two oxides could mineralize effluent. Lesser bandgap leads to more electro hole pair thus helps in the formation of hydroxyl ion radicals. These radicals attack the dye molecule, fragmentation takes place and it is mineralised.

Keywords: cadmium doped zinc oxide, dye degradation, dye effluent degradation, N doped zinc oxide, zinc oxide

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Authors: Maali-Amel Mersel, Lajos Fodor, Otto Horvath

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Photocatalytic H₂ production by H₂S decomposition is regarded to be an environmentally friendly process to produce carbon-free energy through direct solar energy conversion. For this purpose, sulphide-based materials, as photocatalysts, were widely used due to their excellent solar spectrum responses and high photocatalytic activity. The loading of proper co-catalysts that are based on cheap and earth-abundant materials on those semiconductors was shown to play an important role in the improvement of their efficiency. In this research, CdS-ZnS composite was studied because of its controllable band gap and excellent performance for H₂ evolution under visible light irradiation. The effects of the modification of this photocatalyst with different types of materials and the influence of the preparation parameters on its H₂ production activity were investigated. The CdS-ZnS composite with an enhanced photocatalytic activity for H₂ production was synthesized from ammine complexes. Two types of modification were used: compounds of Ni-group metals (NiS, PdS, and Pt) were applied as co-catalyst on the surface of CdS-ZnS semiconductor, while NiS, MnS, CoS, Ag₂S, and CuS were used as a dopant in the bulk of the catalyst. It was found that 0.1% of noble metals didn’t remarkably influence the photocatalytic activity, while the modification with 0.5% of NiS was shown to be more efficient in the bulk than on the surface. The modification with other types of metals results in a decrease of the rate of H₂ production, while the co-doping seems to be more promising. The preparation parameters (such as the amount of ammonia to form the ammine complexes, the order of the preparation steps together with the hydrothermal treatment) were also found to highly influence the rate of H₂ production. SEM, EDS and DRS analyses were made to reveal the structure of the most efficient photocatalysts. Moreover, the detection of the conduction band electron on the surface of the catalyst was also investigated. The excellent photoactivity of the CdS-ZnS catalysts with and without modification encourages further investigations to enhance the hydrogen generation by optimization of the reaction conditions.

Keywords: H₂S, photoactivity, photocatalytic H₂ production, CdS-ZnS

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Authors: Ranjit Kumar Sahu, Ramakar Jha

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Urban Water Management is the practice of managing freshwater, waste water, and storm water as components of a basin-wide management plan. It builds on existing water supply and sanitation considerations within an urban settlement by incorporating urban water management within the scope of the entire river basin. The pervasive problems generated by urban development have prompted, in the present work, to study the spatial extent of urbanization in Golden Triangle of Odisha connecting the cities Bhubaneswar (20.2700° N, 85.8400° E), Puri (19.8106° N, 85.8314° E) and Konark (19.9000° N, 86.1200° E)., and patterns of periodic changes in urban development (systematic/random) in order to develop future plans for (i) urbanization promotion areas, and (ii) urbanization control areas. Remote Sensing, using USGS (U.S. Geological Survey) Landsat8 maps, supervised classification of the Urban Sprawl has been done for during 1980 - 2014, specifically after 2000. This Work presents the following: (i) Time series analysis of Hydrological data (ground water and rainfall), (ii) Application of SWMM (Storm Water Management Model) and other soft computing techniques for Urban Water Management, and (iii) Uncertainty analysis of model parameters (Urban Sprawl and correlation analysis). The outcome of the study shows drastic growth results in urbanization and depletion of ground water levels in the area that has been discussed briefly. Other relative outcomes like declining trend of rainfall and rise of sand mining in local vicinity has been also discussed. Research on this kind of work will (i) improve water supply and consumption efficiency (ii) Upgrade drinking water quality and waste water treatment (iii) Increase economic efficiency of services to sustain operations and investments for water, waste water, and storm water management, and (iv) engage communities to reflect their needs and knowledge for water management.

Keywords: Storm Water Management Model (SWMM), uncertainty analysis, urban sprawl, land use change

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Authors: Pascal Mwenge, Tumisang Seodigeng

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The combination of world population and the third industrial revolution led to high demand for fuels. On the other hand, the decrease of global fossil 8fuels deposits and the environmental air pollution caused by these fuels has compounded the challenges the world faces due to its need for energy. Therefore, new forms of environmentally friendly and renewable fuels such as biodiesel are needed. The primary analytical techniques for methanolysis yield monitoring have been chromatography and spectroscopy, these methods have been proven reliable but are more demanding, costly and do not provide real-time monitoring. In this work, the in situ monitoring of biodiesel from sunflower oil using FTIR (Fourier Transform Infrared) has been studied; the study was performed using EasyMax Mettler Toledo reactor equipped with a DiComp (Diamond) probe. The quantitative monitoring of methanolysis was performed by building a quantitative model with multivariate calibration using iC Quant module from iC IR 7.0 software. 15 samples of known concentrations were used for the modelling which were taken in duplicate for model calibration and cross-validation, data were pre-processed using mean centering and variance scale, spectrum math square root and solvent subtraction. These pre-processing methods improved the performance indexes from 7.98 to 0.0096, 11.2 to 3.41, 6.32 to 2.72, 0.9416 to 0.9999, RMSEC, RMSECV, RMSEP and R2Cum, respectively. The R² value of 1 (training), 0.9918 (test), 0.9946 (cross-validation) indicated the fitness of the model built. The model was tested against univariate model; small discrepancies were observed at low concentration due to unmodelled intermediates but were quite close at concentrations above 18%. The software eliminated the complexity of the Partial Least Square (PLS) chemometrics. It was concluded that the model obtained could be used to monitor methanol of sunflower oil at industrial and lab scale.

Keywords: biodiesel, calibration, chemometrics, methanolysis, multivariate analysis, transesterification, FTIR

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Authors: Kurudzirayi Robson Musikavanhu

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Nanophase particles exhibit quantum behavior by virtue of their small size, being particles of gamma to x-ray wavelength [atomic range]. Such particles exhibit high frequencies, high energy/photon, high penetration power, high ionization power [atomic behavior] and are stable at low energy levels as opposed to bulk phase matter [macro particles] which exhibit higher wavelength [radio wave end] properties, hence lower frequency, lower energy/photon, lower penetration power, lower ionizing power and are less stable at low temperatures. The ‘unique’ behavioral motion of Nano systems will remain a mystery as long as quantum theory remains a mystery, and for pharmacology, pharmacovigilance profiling of Nano systems becomes virtually impossible. Quantum theory is the 4 – 3 – 5 electromagnetic law of life and life motion systems on planet earth. Electromagnetic [wave-particle] properties of all particulate matter changes as mass [bulkiness] changes from one phase to the next [Nano-phase to micro-phase to milli-phase to meter-phase to kilometer phase etc.] and the subsequent electromagnetic effect of one phase particle on bulk matter [different phase] changes from one phase to another. All matter exhibit electromagnetic properties [wave-particle duality] in behavior and the lower the wavelength [and the lesser the bulkiness] the higher the gamma ray end properties exhibited and the higher the wavelength [and the greater the bulkiness], the more the radio-wave end properties are exhibited. Quantum theory is the 4 [moon] – 3[sun] – [earth] 5 law of the Electromagnetic spectrum [solar system]. 4 + 3 = 7; 4 + 3 + 5 = 12; 4 * 3 * 5 = 60; 42 + 32 = 52; 43 + 33 + 53 = 63. Quantum age is overdue.

Keywords: electromagnetic solar system, nano-material, nano pharmacology, pharmacovigilance, quantum theory

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Authors: Samuel O. Akande

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The human-induced climate change is likely to have severe consequences on forest ecosystems in Nigeria. Recent discussions and emphasis on issues concerning the environment justify the need for this research which examined deforestation monitoring in Oban Forest, Nigeria using Remote Sensing techniques. The Landsat images from TM (1986), ETM+ (2001) and OLI (2015) sensors were obtained from Landsat online archive and processed using Erdas Imagine 2014 and ArcGIS 10.3 to obtain the land use/land cover and Normalized Differential Vegetative Index (NDVI) values. Ground control points of deforested areas were collected for validation. It was observed that the forest cover decreased in area by about 689.14 km² between 1986 and 2015. The NDVI was used to determine the vegetation health of the forest and its implications on agricultural sustainability. The result showed that the total percentage of the healthy forest cover has reduced to about 45.9% from 1986 to 2015. The results obtained from analysed questionnaires shown that there was a positive correlation between the causes and effects of deforestation in the study area. The coefficient of determination value was calculated as R² ≥ 0.7, to ascertain the level of anthropogenic activities, such as fuelwood harvesting, intensive farming, and logging, urbanization, and engineering construction activities, responsible for deforestation in the study area. Similarly, temperature and rainfall data were obtained from Nigerian Meteorological Agency (NIMET) for the period of 1986 to 2015 in the study area. It was observed that there was a significant increase in temperature while rainfall decreased over the study area. Responses from the administered questionnaires also showed that futile destruction of forest ecosystem in Oban forest could be reduced to its barest minimum if fuelwood harvesting is disallowed. Thus, the projected impacts of climate change on Nigeria’s forest ecosystems and environmental stability is better imagined than experienced.

Keywords: deforestation, ecosystems, normalized differential vegetative index, sustainability

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Authors: Christian Fercher, Jiaul Islam, Simon R. Corrie

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Fluorescence-based immunodiagnostics are an emerging field in biosensor development and exhibit several advantages over traditional detection methods. While various affinity biosensors have been developed to generate a fluorescence signal upon sensing varying concentrations of analytes, reagentless, reversible, and continuous monitoring of complex biological samples remains challenging. Here, we aimed to genetically engineer biosensors based on single-chain antibody fragments (scFv) that are site-specifically labeled with environmentally sensitive fluorescent unnatural amino acids (UAA). A rational design approach resulted in quantifiable analyte-dependent changes in peak fluorescence emission wavelength and enabled antigen detection in vitro. Incorporation of a polarity indicator within the topological neighborhood of the antigen-binding interface generated a titratable wavelength blueshift with nanomolar detection limits. In order to ensure continuous analyte monitoring, scFv candidates with fast binding and dissociation kinetics were selected from a genetic library employing a high-throughput phage display and affinity screening approach. Initial rankings were further refined towards rapid dissociation kinetics using bio-layer interferometry (BLI) and surface plasmon resonance (SPR). The most promising candidates were expressed, purified to homogeneity, and tested for their potential to detect biomarkers in a continuous microfluidic-based assay. Variations of dissociation kinetics within an order of magnitude were achieved without compromising the specificity of the antibody fragments. This approach is generally applicable to numerous antibody/antigen combinations and currently awaits integration in a wide range of assay platforms for one-step protein quantification.

Keywords: antibody engineering, biosensor, phage display, unnatural amino acids

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Authors: Víctor D. Rodríguez, Edith P. Estupiñán, Juan C. Martínez

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The evolution in mobile broadband technologies has allowed to increase the download rates in users considering the current services. The evaluation of technical parameters at the link level is of vital importance to validate the quality and veracity of the connection, thus avoiding large losses of data, time and productivity. Some of these failures may occur between the eNodeB (Evolved Node B) and the user equipment (UE), so the link between the end device and the base station can be observed. LTE (Long Term Evolution) is considered one of the IP-oriented mobile broadband technologies that work stably for data and VoIP (Voice Over IP) for those devices that have that feature. This research presents a technical analysis of the connection and channeling processes between UE and eNodeB with the TAC (Tracking Area Code) variables, and analysis of performance variables (Throughput, Signal to Interference and Noise Ratio (SINR)). Three measurement scenarios were proposed in the city of Bogotá using QualiPoc, where two operators were evaluated (Operator 1 and Operator 2). Once the data were obtained, an analysis of the variables was performed determining that the data obtained in transmission modes vary depending on the parameters BLER (Block Error Rate), performance and SNR (Signal-to-Noise Ratio). In the case of both operators, differences in transmission modes are detected and this is reflected in the quality of the signal. In addition, due to the fact that both operators work in different frequencies, it can be seen that Operator 1, despite having spectrum in Band 7 (2600 MHz), together with Operator 2, is reassigning to another frequency, a lower band, which is AWS (1700 MHz), but the difference in signal quality with respect to the establishment with data by the provider Operator 2 and the difference found in the transmission modes determined by the eNodeB in Operator 1 is remarkable.

Keywords: BLER, LTE, network, qualipoc, SNR.

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Authors: Kevin A. Droguett, Edwin G. Pérez, Denis Fuentealba, Margarita E. Aliaga, Angélica M. Fierro

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Supramolecular chemistry is a field of growing interest. Moreover, studying the formation of host-guest complexes between macrocycles and dyes is highly attractive due to their potential applications. Examples of the above are drug delivery, catalytic process, and sensing, among others. There are different dyes of interest in the literature; one example is the quinolinone derivatives. Those molecules have good optical properties and chemical and thermal stability, making them suitable for developing fluorescent probes. Secondly, several macrocycles can be seen in the literature. One example is the cucurbiturils. This water-soluble macromolecule family has a hydrophobic cavity and two identical carbonyl portals. Additionally, the thermodynamic analysis of those supramolecular systems could help understand the affinity between the host and guest, their interaction, and the main stabilization energy of the complex. In this work, two 7-(diethylamino) quinoline-2 (1H)-one derivative (QD1-2) and their interaction with cucurbit[7]uril (CB[7]) were studied from an experimental and in-silico point of view. For the experimental section, the complexes showed a 1:1 stoichiometry by HRMS-ESI and isothermal titration calorimetry (ITC). The inclusion of the derivatives on the macrocycle lends to an upward shift in the fluorescence intensity, and the pKa value of QD1-2 exhibits almost no variation after the formation of the complex. The thermodynamics of the inclusion complexes was investigated using ITC; the results demonstrate a non-classical hydrophobic effect with a minimum contribution from the entropy term and a constant binding on the order of 106 for both ligands. Additionally, dynamic molecular studies were carried out during 300 ns in an explicit solvent at NTP conditions. Our finding shows that the complex remains stable during the simulation (RMSD ~1 Å), and hydrogen bonds contribute to the stabilization of the systems. Finally, thermodynamic parameters from MMPBSA calculations were obtained to generate new computational insights to compare with experimental results.

Keywords: host-guest complexes, molecular dynamics, quinolin-2(1H)-one derivatives dyes, thermodynamics

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Authors: David A. Harness

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Natural evolution of ATP cognitive systems is to meet AI peer review standards. ATP process of axiom selection from Mizar to prove a conjecture would be further refined, as in all human and machine learning, by solving the real world problem of the proposed AI peer review challenge: Determine which conjecture forms the higher confidence level constructive proof between Standard Model of Physics SU(n) lattice gauge group operation vs. present non-standard 4D GEM EOS SU(n) lattice gauge group spatially extended operation in which the photon and electron are the first two trace angular momentum invariants of a gravitoelectromagnetic (GEM) energy momentum density tensor wavetrain integration spin-stress pressure-volume equation of state (EOS), initiated via 32 lines of Mathematica code. Resulting gravitoelectromagnetic spectrum ranges from compressive through rarefactive of the central cosmological constant vacuum energy density in units of pascals. Said self-adjoint group operation exclusively operates on the stress energy momentum tensor of the Einstein field equations, introducing quantization directly on the 4D spacetime level, essentially reformulating the Yang-Mills virtual superpositioned particle compounded lattice gauge groups quantization of the vacuum—into a single hyper-complex multi-valued GEM U(1) × SU(1,3) lattice gauge group Planck spacetime mesh quantization of the vacuum. Thus the Mizar corpus already contains all of the axioms required for relevant DeepMath premise selection and unambiguous formal natural language parsing in context deep learning.

Keywords: automated theorem proving, constructive quantum field theory, information theory, neural networks

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Authors: Binh T. T. Nguyen, Zhenyu Li, Eric Yap, Yi Zhang, Ai-Qun Liu

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Silicon-photonic-sensor system is an emerging class of analytical technologies that use evanescent field wave to sensitively measure the slight difference in the surrounding environment. The wavelength shift induced by local refractive index change is used as an indicator in the system. These devices can be served as sensors for a wide variety of chemical or biomolecular detection in clinical and environmental fields. In our study, a system including a silicon-based micro-ring resonator, microfluidic channel, and optical processing is designed, fabricated for biomolecule detection. The system is demonstrated to detect Clostridium botulinum type A neurotoxin (BoNT) in different water sources. BoNT is one of the most toxic substances known and relatively easily obtained from a cultured bacteria source. The toxin is extremely lethal with LD50 of about 0.1µg/70kg intravenously, 1µg/ 70 kg by inhalation, and 70µg/kg orally. These factors make botulinum neurotoxins primary candidates as bioterrorism or biothreat agents. It is required to have a sensing system which can detect BoNT in a short time, high sensitive and automatic. For BoNT detection, silicon-based micro-ring resonator is modified with a linker for the immobilization of the anti-botulinum capture antibody. The enzymatic reaction is employed to increase the signal hence gains sensitivity. As a result, a detection limit to 30 pg/mL is achieved by our silicon-photonic sensor within a short period of 80 min. The sensor also shows high specificity versus the other type of botulinum. In the future, by designing the multifunctional waveguide array with fully automatic control system, it is simple to simultaneously detect multi-biomaterials at a low concentration within a short period. The system has a great potential to apply for online, real-time and high sensitivity for the label-free bimolecular rapid detection.

Keywords: biotoxin, photonic, ring resonator, sensor

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Authors: Souhir Abid

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The growing interest in vegetal biomass as an alternative for fossil resources has stimulated the development of numerous classes of monomers. Polymers from renewable resources have attracted an increasing amount of attention over the last two decades, predominantly due to two major reasons (i) firstly environmental concerns, and (ii) secondly the use of monomers from renewable feedstock is a steadily growing field of interest in order to reduce the amount of petroleum consumed in the chemical industry and to open new high-value-added markets to agriculture. Furanic polymers have been considered as alternative environmentally friendly polymers. In our earlier work, modifying furanic polyesters by incorporation of amide functions along their backbone, lead to a particular class of polymer ‘poly(ester-amide)s’, was investigated to combine the excellent mechanical properties of polyamides and the biodegradability of polyesters. As a continuation of our studies on this family of polymer, a series of furanic poly(ester-amide)s bearing sulfonate groups in the main chain were synthesized from 5,5’-Isopropylidene-bis(ethyl 2-furoate), dimethyl 5-sodiosulfoisophthalate, ethylene glycol and hexamethylene diamine by melt polycondensation using zinc acetate as a catalyst. In view of the complexity of the NMR spectrum analysis of the resulting sulfonated poly(ester-amide)s, we found that it is useful to prepare initially the corresponding homopolymers: sulfonated polyesters and polyamides. Structural data of these polymers will be used as a basic element in 1H NMR characterization. The hydrolytic degradation in acidic aqueous conditions (pH = 4,35 ) at 37 °C over the period of four weeks show that the mechanism of the hydrolysis of poly(ester amide)s was elucidated in relation with the microstructure. The strong intermolecular hydrogen bonding interactions between amide functions and water molecules increases the hydrophilicity of the macromolecular chains and consequently their hydrolytic degradation.

Keywords: furan, hydrolytic degradation, polycondensation, poly(ester amide)

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Authors: Narayana Murthy Akurathi, Vijaya Lakshmi Marella

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The literature is reviewed with regard to online Super critical fluid extraction (SFE) coupled directly with supercritical fluid chromatography (SFC) -mass spectrometry that have typically more sensitive than conventional LC-MS/MS and GC-MS/MS. It is becoming increasingly interesting to use on-line techniques that combine sample preparation, separation and detection in one analytical set up. This provides less human intervention, uses small amount of sample and organic solvent and yields enhanced analyte enrichment in a shorter time. The sample extraction is performed under light shielding and anaerobic conditions, preventing the degradation of thermo labile analytes. It may be able to analyze compounds over a wide polarity range as SFC generally uses carbon dioxide which was collected as a by-product of other chemical reactions or is collected from the atmosphere as it contributes no new chemicals to the environment. The diffusion of solutes in supercritical fluids is about ten times greater than that in liquids and about three times less than in gases which results in a decrease in resistance to mass transfer in the column and allows for fast high resolution separations. The drawback of SFC when using carbon dioxide as mobile phase is that the direct introduction of water samples poses a series of problems, water must therefore be eliminated before it reaches the analytical column. Hundreds of compounds analysed simultaneously by simple enclosing in an extraction vessel. This is mainly applicable for pharmaceutical industry where it can analyse fatty acids and phospholipids that have many analogues as their UV spectrum is very similar, trace additives in polymers, cleaning validation can be conducted by putting swab sample in an extraction vessel, analysing hundreds of pesticides with good resolution.

Keywords: super critical fluid extraction (SFE), super critical fluid chromatography (SFC), LCMS/MS, GCMS/MS

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Authors: Mohd Zubairy Bin Shamsudin

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Work-related Musculoskeletal Disorder (WMSDs) is one of the occupational health problems encountered by workers over the world. In Malaysia, there is increasing in trend over the years, particularly in the manufacturing sectors. Current method to observe workplace WMSDs is self-report questionnaire, observation and direct measurement. Observational method is most frequently used by the researcher and practitioner because of the simplified, quick and versatile when it applies to the worksite. However, there are some limitations identified e.g. some approach does not cover a wide spectrum of biomechanics activity and not sufficiently sensitive to assess the actual risks. This paper elucidates the development of Work Movement Task Analysis (WMTA), which is an observational tool for industrial practitioners’ especially untrained personnel to assess WMSDs risk factors and provide a basis for suitable intervention. First stage of the development protocol involved literature reviews, practitioner survey, tool validation and reliability. A total of six themes/comments were received in face validity stage. New revision of WMTA consisted of four sections of postural (neck, back, shoulder, arms, and legs) and associated risk factors; movement, load, coupling and basic environmental factors (lighting, noise, odorless, heat and slippery floor). For inter-rater reliability study shows substantial agreement among rater with K = 0.70. Meanwhile, WMTA validation shows significant association between WMTA score and self-reported pain or discomfort for the back, shoulder&arms and knee&legs with p<0.05. This tool is expected to provide new workplace ergonomic observational tool to assess WMSDs for the next stage of the case study.

Keywords: assessment, biomechanics, musculoskeletal disorders, observational tools

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Authors: Velimir "monty" Vesselinov, Trais Kliplhuis, Hope Jasperson

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Artificial intelligence (AI) is a powerful tool in the geothermal energy sector, aiding in both exploration and utilization. Identifying promising geothermal sites can be challenging due to limited surface indicators and the need for expensive drilling to confirm subsurface resources. Geothermal reservoirs can be located deep underground and exhibit complex geological structures, making traditional exploration methods time-consuming and imprecise. AI algorithms can analyze vast datasets of geological, geophysical, and remote sensing data, including satellite imagery, seismic surveys, geochemistry, geology, etc. Machine learning algorithms can identify subtle patterns and relationships within this data, potentially revealing hidden geothermal potential in areas previously overlooked. To address these challenges, a SIML (Science-Informed Machine Learning) technology has been developed. SIML methods are different from traditional ML techniques. In both cases, the ML models are trained to predict the spatial distribution of an output (e.g., pressure, temperature, heat flux) based on a series of inputs (e.g., permeability, porosity, etc.). The traditional ML (a) relies on deep and wide neural networks (NNs) based on simple algebraic mappings to represent complex processes. In contrast, the SIML neurons incorporate complex mappings (including constitutive relationships and physics/chemistry models). This results in ML models that have a physical meaning and satisfy physics laws and constraints. The prototype of the developed software, called GeoTGO, is accessible through the cloud. Our software prototype demonstrates how different data sources can be made available for processing, executed demonstrative SIML analyses, and presents the results in a table and graphic form.

Keywords: science-informed machine learning, artificial inteligence, exploration, utilization, hidden geothermal

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Authors: Tomasz Raczyński

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Non-native and invasive species negatively transform ecosystems. Non-native fish species can displace native fish species through competition, predation, disrupting spawning, transforming ecosystems, or transmitting parasites. This influence is more and more noticeable in Poland and in the world. From December 2014 to October 2020, did catch of fishes by electrofishing method carried on 416 sites in various parts of Poland. Research was conducted in both running and stagnant freshwaters with the predominance of running waters. Only sites where the presence of fish was found were analysed. The research covered a wide spectrum of waters from small mountain streams, through drainage ditches to the largest Polish river - the Vistula. Single sites covered oxbow lakes, small ponds and lakes. Electrofishing was associated with ichthyofauna inventories and was mainly aimed at detecting protected species of fish and lampreys or included in the annexes to the EU Habitats Directive (Council Directive 92/43/EEC on the Conservation of natural habitats and of wild fauna and flora). The results of these catches were analysed for alien and invasive fish species. The analysis of the catch structure shows that in 71 out of 416 research sites was found alien and invasive fish species, belonging to 9 taxa. According to the above, alien species of fish are present in 17% of the study sites. The most frequently observed species was the Prussian carp Carassius gibelio, which was recorded on 43 sites. Stone moroko Pseudorasbora parva was found on 24 sites. Chinese sleeper Perccottus glenii was found on 6 sites, and Bullhead Ameiurus sp. was also found on 6 sites. Western tubenose goby Proterorhinus semilunaris was found at 5 sites and Rainbow trout Oncorhynchus mykiss at 3 sites. Monkey goby Neogobius fluviatilis, Round goby Neogobius melanostomus and Eurasian carp Cyprinus carpio was recorded on 2 sites.

Keywords: non-native species, invasive species, fish species, invasive fish species, native fish species

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Authors: S. Koul, Joshua Adedamola

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Currently, the global concerning fact about electromagnetic pollution (EMP) is that it not only adversely affects human health but rather projects the malfunctioning of sensitive equipment both locally and at a global level. The market offers many incumbent technologies to solve the issues, but still, a processable sustainable material solution with acceptable limits for GHG emission is still at an exploratory stage. The present work offers a sustainable material solution with a wide range of processability in terms of a polymeric resin matrix and shielding operational efficiency across the electromagnetic spectrum, covering both ionizing and non-ionizing electromagnetic radiations. The present work offers an in-situ synthesized conducting polyaniline (PANI) in the presence of the hybrid dual dopant system with tuned conductivity and high shielding efficiency between 89 to 92 decibels, depending upon the EMI frequency range. The conductive polymer synthesized in the presence of a hybrid dual dopant system via the in-situ emulsion polymerization method offers a higher surface resistance of 1.0 ohms/cm with thermal stability up to 2450C in their powder form. This conductive polymer with a hybrid dual dopant system was used as a filler material with different polymeric thermoplastic resin systems for the preparation of conductive composites. Intrinsically Conductive polymeric (ICP) composites based on hybrid dual dopant systems were prepared using melt blending, extrusion, and finally by, compression molding processing techniques. ICP composites with hybrid dual dopant systems offered good mechanical, thermal, structural, weathering, and stable surface resistivity properties over a period of time. The preliminary shielding behavior for ICP composites between frequency levels of 10 GHz to 24GHZ offered a shielding efficiency of more than 90 dB.

Keywords: ICP, dopant, EMI, shielding

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Authors: Taha Benarbia

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The advent of automated and connected vehicles has revolutionized the transportation industry, presenting new opportunities for enhancing the efficiency, safety, and sustainability of our transportation networks. This paper explores the integration of automated and connected vehicles into a smart transportation framework, leveraging the power of deep learning techniques to optimize the overall network performance. The first aspect addressed in this paper is the deployment of automated vehicles (AVs) within the transportation system. AVs offer numerous advantages, such as reduced congestion, improved fuel efficiency, and increased safety through advanced sensing and decisionmaking capabilities. The paper delves into the technical aspects of AVs, including their perception, planning, and control systems, highlighting the role of deep learning algorithms in enabling intelligent and reliable AV operations. Furthermore, the paper investigates the potential of connected vehicles (CVs) in creating a seamless communication network between vehicles, infrastructure, and traffic management systems. By harnessing real-time data exchange, CVs enable proactive traffic management, adaptive signal control, and effective route planning. Deep learning techniques play a pivotal role in extracting meaningful insights from the vast amount of data generated by CVs, empowering transportation authorities to make informed decisions for optimizing network performance. The integration of deep learning with automated and connected vehicles paves the way for advanced transportation network optimization. Deep learning algorithms can analyze complex transportation data, including traffic patterns, demand forecasting, and dynamic congestion scenarios, to optimize routing, reduce travel times, and enhance overall system efficiency. The paper presents case studies and simulations demonstrating the effectiveness of deep learning-based approaches in achieving significant improvements in network performance metrics

Keywords: automated vehicles, connected vehicles, deep learning, smart transportation network

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Authors: Abdallah Al-ZoubI, Mamoun Dmour

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The spectrum of IoT devices is becoming widely diversified, entering almost all possible fields and finding applications in industry, health, finance, logistics, education, to name a few. The IoT active endpoint sensors and devices exceeded the 12 billion mark in 2021 and are expected to reach 27 billion in 2025, with over $34 billion in total market value. This sheer rise in numbers and use of IoT devices bring with it considerable concerns regarding data storage, analysis, manipulation and protection. IoT Blockchain-based systems have recently been proposed as a decentralized solution for large-scale data storage and protection. COVID-19 has actually accelerated the desire to utilize IoT devices as it impacted both demand and supply and significantly affected several regions due to logistic reasons such as supply chain interruptions, shortage of shipping containers and port congestion. An IoT-blockchain system is proposed to handle big data generated by a distributed network of sensors and controllers in an interactive manner. The system is designed using the Ethereum platform, which utilizes smart contracts, programmed in solidity to execute and manage data generated by IoT sensors and devices. such as Raspberry Pi 4, Rasbpian, and add-on hardware security modules. The proposed system will run a number of applications hosted by a local machine used to validate transactions. It then sends data to the rest of the network through InterPlanetary File System (IPFS) and Ethereum Swarm, forming a closed IoT ecosystem run by blockchain where a number of distributed IoT devices can communicate and interact, thus forming a closed, controlled environment. A prototype has been deployed with three IoT handling units distributed over a wide geographical space in order to examine its feasibility, performance and costs. Initial results indicated that big IoT data retrieval and storage is feasible and interactivity is possible, provided that certain conditions of cost, speed and thorough put are met.

Keywords: IoT devices, blockchain, Ethereum, big data

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Authors: Faiqa Jalal

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The purpose of the following research paper is to discuss the differentiating meanings of culture and how popular culture has maintained a great impact on intercultural and international behavior. The following discussion leads to the notion of communicating cultural impact on behavior through advertising and sub-cultural theory in advertising. Although towards the end of the research, the complexities that develop through the above discussion, lead to the solution that ‘advertising gives meaning to the otherwise meaningless and identical objects through linking them to our basic needs’. In today’s fast paced digital world, it is difficult to define culture, literally, since its meaning tends to shift through series of different perceptions such as ‘how’ and ‘why’ it should be used. This notion can be taken towards another notion of popular culture. It is dependent on ‘attitudes, ideas, images, perspectives and other phenomena within the mainstream of a given culture’. Since popular culture is influenced by mass media, it has a way of influencing an individual’s attitude towards certain topics. For example, tattoos are a form of human decorations, that have historic significance, and a huge spectrum of meanings. Advertising is one aspect of marketing that has evolved from the time when it was ‘production oriented’, up till the time it started using different mediums to make its impact more effective. However, this impact has confused us between our needs and desires. The focus in this paper is ‘we consume to acquire a sense of social identity and status, not just for the sake of consumption’. Every culture owns different expressions, which are then used by advertisers to create its impact on the behavior of people sub-culturally and globally, as culture grows through social interaction. Advertisers furthermore play a smart role in highlighting quality of life ranging from ‘survival to well-being’. Hence, this research paper concludes by highlighting that culture is considered as a ‘basic root’ of any community that also provides solution to certain problems; however, advertisers play their part in manipulating society’s literacy and beliefs by rationalizing how relevant certain products/brands are to their beliefs.

Keywords: mass media, popular culture, production oriented, sub-culture

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Authors: S. Redjala, N. Ait Hocine, M. Gratton, N. Poirot, R. Ferhoum, S. Azem

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Polycarbonate (PC) is a promising polymer with high transparency in the range of the visible spectrum and is used in various fields, for example medical, electronic, automotive. Its low weight, chemical inertia, high impact resistance and relatively low cost are of major importance. In recent decades, some materials such as metals and ceramics have been replaced by polymers because of their superior advantages. However, some characteristics of the polymers are highly modified under the effect of ultraviolet (UV) radiation and temperature. The changes induced in the material by such aging depend on the exposure time, the wavelength of the UV radiation and the temperature level. The UV energy is sufficient to break the chemical bonds leading to a cleavage of the molecular chains. This causes changes in the mechanical, thermal, optical and morphological properties of the material. The present work is focused on the study of the effects of aging under ultraviolet (UV) radiation and under different temperature values on the physical-chemical and mechanical properties of a PC. Thus, various investigations, such as FTIR and XRD analyses, SEM and optical microscopy observations, micro-hardness measurements and monotonic and cyclic tensile tests, were carried out on the PC in the initial state and after aging. Results have shown the impact of aging on the properties of the PC studied. In fact, the MEB highlighted changes in the superficial morphology of the material by the presence of cracks and material de-bonding in the form of debris. The FTIR spectra reveal an attenuation of the peaks like the hydroxyl (OH) groups located at 3520 cm-1. The XRD lines shift towards a larger angle, reaching a maximum of 3°. In addition, Vickers micro-hardness measurements show that aging affects the surface and the core of the material, which results in different mechanical behaviours under monotonic and cyclic tensile tests. This study pointed out effects of aging on the macroscopic properties of the PC studied, in relationship with its microstructural changes.

Keywords: mechanical properties, physical-chemical properties, polycarbonate, UV aging, temperature aging

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Authors: Naveeda Akhtar Qureshi, Wajiha

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Coccidiosis is a protozoan parasitic disease of genus Eimeria. It is an avian infection causing a great economic loss of 3 billion USD per year globally. A number of anticoccidial drugs are in use however many of them have side effects and cost effective. With increase in poultry demand throughout the world there is a need of more drugs and vaccines against coccidiosis. The present study is based upon the use of F. racemosa a medicinal plant to be a potential source of anticoccidial agents. The methanolic leaves extract was fractionated by column and thin layer chromatography and got nineteen fractions. Each fraction different concentrations was evaluated for its anticoccidial properties in an invitro experiment against E. tenella, E. necatrix and E. mitis. The anticoccidial active fractions were further characterized by spectroscopy (UV-Vis, FTIR) and GC-MS analysis. The in silico molecular docking of active fractions identified compounds were carried out. Among all fractions significantly maximum sporulation inhibition efficacy was shown by F-19 (67.11±2.18) followed by F-15 (65.21±1.34) at concentration of 30mg/ml against E. tenella. The significantly highest sporozoites viability inhibition was shown by F-19 (69.23±2.11) followed by F-15 (67.14±1.52) against E. necatrix at concentration 30mg/ml. Anticoccidial active fractions 15 and 19 showed peak spectrum at 207 and 202nm respectively by UV analysis. Their FTIR analysis confirmed the presence of carboxylic acid, amines, phenols, etc. Anticoccidial active compounds like Cyclododecane methanol, oleic acid, Octadecanoic acid, etc were identified by GC-MS analysis. Identified compounds in silico molecular docking study showed that cyclododecane methanol of F-19 and oleic acid of F-15 showed highest binding affinity with target S-Adenosylmethionine synthase. Hence for further authentication in vivo anticoccidial studies are recommended.

Keywords: ficus racemosa, cluster fig, column chromatography, anticoccidial fractions, GC-MS, molecular docking., s-adenosylmethionine synthase

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Authors: Abdesselem Dakhli, Wajdi Bellil, Chokri Ben Amar

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DNA Barcode, a short mitochondrial DNA fragment, made up of three subunits; a phosphate group, sugar and nucleic bases (A, T, C, and G). They provide good sources of information needed to classify living species. Such intuition has been confirmed by many experimental results. Species classification with DNA Barcode sequences has been studied by several researchers. The classification problem assigns unknown species to known ones by analyzing their Barcode. This task has to be supported with reliable methods and algorithms. To analyze species regions or entire genomes, it becomes necessary to use similarity sequence methods. A large set of sequences can be simultaneously compared using Multiple Sequence Alignment which is known to be NP-complete. To make this type of analysis feasible, heuristics, like progressive alignment, have been developed. Another tool for similarity search against a database of sequences is BLAST, which outputs shorter regions of high similarity between a query sequence and matched sequences in the database. However, all these methods are still computationally very expensive and require significant computational infrastructure. Our goal is to build predictive models that are highly accurate and interpretable. This method permits to avoid the complex problem of form and structure in different classes of organisms. On empirical data and their classification performances are compared with other methods. Our system consists of three phases. The first is called transformation, which is composed of three steps; Electron-Ion Interaction Pseudopotential (EIIP) for the codification of DNA Barcodes, Fourier Transform and Power Spectrum Signal Processing. The second is called approximation, which is empowered by the use of Multi Llibrary Wavelet Neural Networks (MLWNN).The third is called the classification of DNA Barcodes, which is realized by applying the algorithm of hierarchical classification.

Keywords: DNA barcode, electron-ion interaction pseudopotential, Multi Library Wavelet Neural Networks (MLWNN)

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Authors: Reinzo Vittorio B. Cardenas, Heather Venice L. Abogado, Andrea Therese V. Afable, Rhea D. Avillanoza, Marie Abegail P. Ayagan, Catherine D. Bantayan

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As the Internet provides fast and reliable health-related information, the tendency to self-diagnose increases to further understand medical jargon in a diagnosis with a physician and decreases costly consultation fees. The study aimed to explore and understand the factors affecting online health-seeking behaviors in middle-income class adults in Metro Manila. The study was conducted from March to April of 2021 with a sample size of 200 individuals aged 20 to 49 years old. The study was delivered via an online survey that used a questionnaire adapted from the research of Lee et al. (2015). Specifically, the survey consisted of three sections: assessing web-based health-seeking behaviors, consultation with health professionals, and participants' hesitancy to consult with physicians, which used a mix of a 5-point Likert-type scale with multiple responses and multiple-choice options. The results showed that the age and educational attainment of the respondents had a negative effect while presenting a positive effect of socio-economic status on health-seeking behavior. Lastly, there was a significant effect of participant’s hesitancy for professional consultation on their health-seeking behavior. The results gleaned from the study indicated that various individual and socio-economic factors might significantly affect one’s health-seeking behaviors. Although hesitancy had a significant effect on the spectrum of health-seeking behaviors, this does not imply that certain factors are specifically related to an individual’s tendency to seek health information. This information instead becomes essential in understanding the patient-physician relationship and giving patients a more holistic treatment.

Keywords: health-seeking behavior, health information, Internet, physician consultation

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Authors: Isabel Gouveia

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Antimicrobial textile materials may significantly reduce the risk of infections and because they are able to absorb substances from the skin and release therapeutic compounds to the skin, they can also find applications as complementary therapy of skin-diseases as part of standard management. Although functional textiles may be a promising area in skin disease/injury management, as part of standard management, few offer complementary treatment even though they are well known to reduce scratching and aiding emollient absorption, reducing infection, and alleviating pruritus. The reason for this may rely on the low quality of supporting evidence and negative effect that antimicrobial agents may exert on skin microbiome, as for example additional irritation of the vulnerable skin, and by causing resistant bacteria. Several antimicrobial agents have been tested in textiles: quaternary ammonium compounds, silver, polyhexamethylene-biguanides and triclosan have been used, with success. They have powerful bactericidal activity but the majority have a reduce spectrum of microbial inhibition and may cause skin irritation, ecotoxicity and bacteria resistance. Furthermore, the rising flow of strains resistant to last-resort antibiotics rekindles interest in alternative strategies. In this regard, new functional textiles incorporating highly specific antimicrobial agents towards pathogenic bacteria, are required. Recent research has been conducted on naturally occurring antimicrobials as novel alternatives to antibiotics. Conscious of this need our team firstly reported new approaches using L-cysteine and antimicrobial peptides (AMP). Briefly, we were able to develop different immobilization processes towards 6 Log Reduction against bacteria such as S. aureus and K. pneumoniae. Therefore, here we present several innovative antimicrobial textiles incorporating AMP and L-Cysteine which may open new avenues for the medical textiles market and biomaterials in general. Team references will be discussed as an overview and for comparison purposes in terms of potential therapeutic applications.

Keywords: Antimicrobials, Antimicrobial Textiles, Biomedical Textiles, Biomimetic surface functionalization

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Authors: Avinash Vellore Sunder, Shikha Shah, Pramod P. Wangikar

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The enzymatic conversion of nitriles to carboxylic acids by nitrilases has gained significance in the green synthesis of several pharmaceutical precursors and fine chemicals. While nitrilases have been characterized from different sources, the industrial application requires the identification of nitrilases that possess higher substrate tolerance, wider specificity and better thermostability, along with the development of an efficient bioprocess for producing large amounts of nitrilase. To produce large amounts of nitrilase, we developed a fed-batch fermentation process on defined media for the high cell density cultivation of E. coli cells expressing the well-studied nitrilase from Alcaligenes fecalis. A DO-stat feeding approach was employed combined with an optimized post-induction strategy to achieve nitrilase titer of 2.5*105 U/l and 78 g/l dry cell weight. We also identified 16 novel nitrilase sequences from genome mining and analysis of substrate binding residues. The nitrilases were expressed in E. coli and their biocatalytic potential was evaluated on a panel of 22 industrially relevant nitrile substrates using high-throughput screening and HPLC analysis. Nine nitrilases were identified to exhibit high activity on structurally diverse nitriles including aliphatic and aromatic dinitriles, heterocyclic, -hydroxy and -keto nitriles. With fed-batch biotransformation, whole-cell Zobelia galactanivorans nitrilase achieved yields of 2.4 M nicotinic acid and 1.8 M isonicotinic acid from 3-cyanopyridine and 4-cyanopyridine respectively within 5 h, while Cupravidus necator nitrilase enantioselectively converted 740 mM mandelonitrile to (R)–mandelic acid. The nitrilase from Achromobacter insolitus could hydrolyze 542 mM iminodiacetonitrile in 1 h. The availability of highly active nitrilases along with bioprocesses for enzyme production expands the toolbox for industrial biocatalysis.

Keywords: biocatalysis, isonicotinic acid, iminodiacetic acid, mandelic acid, nitrilase

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Authors: Mohammad Arif, Soumen Chatterjee, Krishnendu Gupta

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The peri-urban interface is an area of transition where the urban and rural areas meet and interact. So the peri-urban areas, which is characterized by strong urban influence, easy access to markets, services and other inputs, are ready supplies of labour but distant from the land paucity and pollution related to urban growth. Hence, the present study is primarily aimed at quantifying the spatio-temporal pattern of land use/land cover change during the last three decades (i.e., 1987 to 2016) in the peri-urban area of Burdwan city. In the recent past, the morphology of the study region has rapid change due to high growth of population and establishment of industries. The change has predominantly taken place along the State and National Highway 2 (NH-2) and around the Burdwan Municipality for meeting both residential and commercial purposes. To ascertain the degree of change in land use and land cover, over the specified time, satellite imageries and topographical sheets are employed. The data is processed through appropriate software packages to arrive at a deduction that most of the land use changes have occurred by obliterating agricultural land & water bodies and substituting them by built area and industrial spaces. Geospatial analysis of study area showed that this area has experienced a steep increase (30%) of built-up areas and excessive decrease (15%) in croplands between 1987 and 2016. Increase in built-up areas is attributed to the increase of out-migration during this period from the core city. This study also examined social, economic and institutional factors that lead to this rapid land use change in peri-urban areas of the Burdwan city by carrying out a field survey of 250 households in peri-urban areas. The research concludes with an urgency for regulating land subdivisions in peri-urban areas to prevent haphazard land use development. It is expected that the findings of the study would go a long way in facilitating better policy making.

Keywords: growth, land use land cover, morphology, peri-urban, policy making

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Authors: Betül Sönmez, Aytolan Yıldırım

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Objective: This systematic review aims to methodically analyze studies regarding mobbing behavior prevalence, individuals performing this behavior and the effects of mobbing on Turkish nurses. Background: Worldwide reports on mobbing cases have increased in the past years, a similar trend also observable in Turkey. It has been demonstrated that among healthcare workers, mobbing is significantly widespread in nurses. The number of studies carried out in this regard has also increased. Method: The main criteria for choosing articles in this systematic review were nurses located in Turkey, regardless of any specific date. In November 2014, a search using the keywords 'mobbing, bullying, psychological terror/violence, emotional violence, nurses, healthcare workers, Turkey' in PubMed, Science Direct, Ebscohost, National Thesis Centre database and Google search engine led to 71 studies in this field. 33 studies were not met the inclusion criteria specified for this study. Results: The findings were obtained using the results of 38 studies carried out in the past 13 years in Turkey, a large sample consisting of 8,877 nurses. Analysis of the incidences of mobbing behavior revealed a broad spectrum, ranging from none-slight experiences to 100% experiences. The most frequently observed mobbing behaviors include attacking personality, blocking communication and attacking professional and social reputation. Victims mostly experienced mobbing from their managers, the most common consequence of these actions being psychological effects. Conclusions: The results of studies with various scales indicate exposure of nurses to similar mobbing behavior. The high frequency of exposure of nurses to mobbing behavior in such a large sample highlights the importance of considering this issue in terms of individual and institutional consequences that adversely affect the performance of nurses.

Keywords: mobbing, bullying, workplace violence, nurses, Turkey

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Authors: Huang Ying

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The present study was to investigate factors affecting children's improvement through the first two years of elementary school on a population-based sample of children with autism in Taiwan. All the children were diagnosed with autism spectrum disorder (ASD) by clinical psychologists according to DSM-IV. Children's development was assessed by the Vineland Adaptive Behavior Scales-Chinese version (VABS-C) on the first and the third grade. Children's improvement was measured by the difference between the standardized total score of the third and the first year. In Taiwan, school-age children with special-education needs will be arranged into different classes, including normal classes (NC), resource classes (RC), and special classes (SC) by the government. Therefore, type of class was one of the independent variables. Moreover, as early intervention is considered to be crucial, the earliest age when intervention begins was collected from parents. Attention was also included in the analysis. Teachers were asked to evaluate children's attention with a 3-item Likert Scale. The frequency of paying attention to the class or the task was recorded and scores were summed up. Additionally, standardized scores of the VABS-C in the first grade were used as pretest scores representing children's developmental level at the beginning of elementary school. Multiple regression was conducted with improvement as the dependent variable. Results showed that children in special classes had smaller improvement compared to those in normal or resource classes. Attention positively predicted improvement yet the effect of earliest intervention age was not significant. Furthermore, scores in the first grade negatively predicted improvement, which indicated that children with higher developmental levels would make less progress in the following years. Results were to some degree consistent with previous findings through meta-analysis that the effectiveness of conventional intervention methods lacked sufficient evidence to support.

Keywords: attention, early intervention, elementary school, special education in Taiwan

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Authors: Tahani Amutairi, Paul May, Neil Allan

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Many properties of semiconductor materials (mechanical, electronic, magnetic, and optical) can be significantly modified by introducing a point defect. Diamond offers extraordinary properties as a semiconductor, and doping seems to be a viable method of solving the problem associated with the fabrication of diamond-based electronic devices in order to exploit those properties. The dopants are believed to play a significant role in reducing the energy barrier to conduction and controlling the mobility of the carriers and the resistivity of the film. Although it has been proven that the n-type diamond semiconductor can be obtained with phosphorus doping, the resulting ionisation energy and mobility are still inadequate for practical application. Theoretical studies have revealed that this is partly because the effects of the many phosphorus atoms incorporated in the diamond lattice are compensated by acceptor states. Using spin-polarised hybrid density functional theory and a supercell approach, we explored the effects of bonding one N atom to a P in adjacent substitutional sites in diamond. A range of hybrid functional, including HSE06, B3LYP, PBE0, PBEsol0, and PBE0-13, were used to calculate the formation, binding, and ionisation energies, in order to explore the solubility and stability of the point defect. The equilibrium geometry and the magnetic and electronic structures were analysed and presented in detail. The defect introduces a unique reconstruction in a diamond where one of the C atoms coordinated with the N atom involved in the elongated C-N bond and creates a new bond with the P atom. The simulated infrared spectra of phosphorus-nitrogen defects were investigated with different supercell sizes and found to contain two sharp peaks at the edges of the spectrum, one at a high frequency 1,379 cm⁻¹ and the second appearing at the end range, 234 cm⁻¹, as obtained with the largest supercell (216).

Keywords: DFT, HSE06, B3LYP, PBE0, PBEsol0, PBE0-13

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