Search results for: Atomic data

Authors: Béla Kovács, Éva Bódi, Farzaneh Garousi, Szilvia Várallyay, Áron Soós, Xénia Vágó, Dávid Andrási

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In agriculture for analysis of elements in different food and food raw materials, moreover environmental samples generally flame atomic absorption spectrometers (FAAS), graphite furnace atomic absorption spectrometers (GF-AAS), inductively coupled plasma optical emission spectrometers (ICP-OES) and inductively coupled plasma mass spectrometers (ICP-MS) are routinely applied. An inductively coupled plasma mass spectrometer (ICP-MS) is capable for analysis of 70-80 elements in multielemental mode, from 1-5 cm3 volume of a sample, moreover the detection limits of elements are in µg/kg-ng/kg (ppb-ppt) concentration range. All the analytical instruments have different physical and chemical interfering effects analysing the above types of samples. The smaller the concentration of an analyte and the larger the concentration of the matrix the larger the interfering effects. Nowadays there is very important to analyse growingly smaller concentrations of elements. From the above analytical instruments generally the inductively coupled plasma mass spectrometer is capable of analysing the smallest concentration of elements. The applied ICP-MS instrument has Collision Cell Technology (CCT) also. Using CCT mode certain elements have better (smaller) detection limits with 1-3 magnitudes comparing to a normal ICP-MS analytical method. The CCT mode has better detection limits mainly for analysis of selenium, arsenic, germanium, vanadium and chromium. To elaborate an analytical method for trace elements with an inductively coupled plasma mass spectrometer the most important interfering effects (problems) were evaluated: 1) Physical interferences; 2) Spectral interferences (elemental and molecular isobaric); 3) Effect of easily ionisable elements; 4) Memory interferences. Analysing food and food raw materials, moreover environmental samples an other (new) interfering effect emerged in ICP-MS, namely the effect of various matrixes having different evaporation and nebulization effectiveness, moreover having different quantity of carbon content of food and food raw materials, moreover environmental samples. In our research work the effect of different water-soluble compounds furthermore the effect of various quantity of carbon content (as sample matrix) were examined on changes of intensity of the applied elements. So finally we could find “opportunities” to decrease or eliminate the error of the analyses of applied elements (Cr, Co, Ni, Cu, Zn, Ge, As, Se, Mo, Cd, Sn, Sb, Te, Hg, Pb, Bi). To analyse these elements in the above samples, the most appropriate inductively coupled plasma mass spectrometer is a quadrupole instrument applying a collision cell technique (CCT). The extent of interfering effect of carbon content depends on the type of compounds. The carbon content significantly affects the measured concentration (intensities) of the above elements, which can be corrected using different internal standards.

Keywords: elements, environmental and food samples, ICP-MS, interference effects

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Authors: R. Khare, R. V. Gelamo, M. A. More, D. J. Late, Chandra Sekhar Rout

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Graphene emerges out as a promising material for various applications ranging from complementary integrated circuits to optically transparent electrode for displays and sensors. The excellent conductivity and atomic sharp edges of unique two-dimensional structure makes graphene a propitious field emitter. Graphene analogues of other 2D layered materials have emerged in material science and nanotechnology due to the enriched physics and novel enhanced properties they present. There are several advantages of using 2D nanomaterials in field emission based devices, including a thickness of only a few atomic layers, high aspect ratio (the ratio of lateral size to sheet thickness), excellent electrical properties, extraordinary mechanical strength and ease of synthesis. Furthermore, the presence of edges can enhance the tunneling probability for the electrons in layered nanomaterials similar to that seen in nanotubes. Here we report electron emission properties of multilayer graphene and effect of plasma (CO2, O2, Ar and N2) treatment. The plasma treated multilayer graphene shows an enhanced field emission behavior with a low turn on field of 0.18 V/μm and high emission current density of 1.89 mA/cm2 at an applied field of 0.35 V/μm. Further, we report the field emission studies of layered WS2/RGO and SnS2/RGO composites. The turn on field required to draw a field emission current density of 1μA/cm2 is found to be 3.5, 2.3 and 2 V/μm for WS2, RGO and the WS2/RGO composite respectively. The enhanced field emission behavior observed for the WS2/RGO nanocomposite is attributed to a high field enhancement factor of 2978, which is associated with the surface protrusions of the single-to-few layer thick sheets of the nanocomposite. The highest current density of ~800 µA/cm2 is drawn at an applied field of 4.1 V/μm from a few layers of the WS2/RGO nanocomposite. Furthermore, first-principles density functional calculations suggest that the enhanced field emission may also be due to an overlap of the electronic structures of WS2 and RGO, where graphene-like states are dumped in the region of the WS2 fundamental gap. Similarly, the turn on field required to draw an emission current density of 1µA/cm2 is significantly low (almost half the value) for the SnS2/RGO nanocomposite (2.65 V/µm) compared to pristine SnS2 (4.8 V/µm) nanosheets. The field enhancement factor β (~3200 for SnS2 and ~3700 for SnS2/RGO composite) was calculated from Fowler-Nordheim (FN) plots and indicates emission from the nanometric geometry of the emitter. The field emission current versus time plot shows overall good emission stability for the SnS2/RGO emitter. The DFT calculations reveal that the enhanced field emission properties of SnS2/RGO composites are because of a substantial lowering of work function of SnS2 when supported by graphene, which is in response to p-type doping of the graphene substrate. Graphene and 2D analogue materials emerge as a potential candidate for future field emission applications.

Keywords: graphene, layered material, field emission, plasma, doping

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Authors: K. Hardy, A. Maurushat

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Policy makers are increasingly looking to make evidence-based decisions. Evidence-based decisions have historically used rigorous methodologies of empirical studies by research institutes, as well as less reliable immediate survey/polls often with limited sample sizes. As we move into the era of Big Data analytics, policy makers are looking to different methodologies to deliver reliable empirics in real-time. The question is not why did these people do this for the last 10 years, but why are these people doing this now, and if the this is undesirable, and how can we have an impact to promote change immediately. Big data analytics rely heavily on government data that has been released in to the public domain. The open data movement promises greater productivity and more efficient delivery of services; however, Australian government agencies remain reluctant to release their data to the general public. This paper considers the barriers to releasing government data as open data, and how these barriers might be overcome.

Keywords: big data, open data, productivity, data governance

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Authors: Hema Bhardwaj, D. Srinivasa Rao

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Technology for analysing, processing, and extracting meaningful data from enormous and complicated datasets can be termed as "big data." The technique of big data mining and big data analysis is extremely helpful for business movements such as making decisions, building organisational plans, researching the market efficiently, improving sales, etc., because typical management tools cannot handle such complicated datasets. Special computational and statistical issues, such as measurement errors, noise accumulation, spurious correlation, and storage and scalability limitations, are brought on by big data. These unique problems call for new computational and statistical paradigms. This research paper offers an overview of the literature on big data mining, its process, along with problems and difficulties, with a focus on the unique characteristics of big data. Organizations have several difficulties when undertaking data mining, which has an impact on their decision-making. Every day, terabytes of data are produced, yet only around 1% of that data is really analyzed. The idea of the mining and analysis of data and knowledge discovery techniques that have recently been created with practical application systems is presented in this study. This article's conclusion also includes a list of issues and difficulties for further research in the area. The report discusses the management's main big data and data mining challenges.

Keywords: big data, data mining, data analysis, knowledge discovery techniques, data mining challenges

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Authors: S. Vasailor, C. Rattanakawin

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Electro-winning of copper metal from dilute sulfate solution (13.7 g/L) was performed in a lab electrolytic cell with stainless-steel cathode and lead-alloy anode. The effects of various parameters including cell voltage, electro-winning temperature and time were studied in order to acquire an appropriate current efficiency of copper deposition. The highest efficiency is about 95% obtaining from electro-winning condition of 3V, 55°C and 3,600 s correspondingly. The cathode copper with 95.5% Cu analyzed using atomic absorption spectrometry can be obtained from this single-winning condition. In order to increase the copper grade, solvent extraction should be used to increase the sulfate concentration, say 50 g/L, prior to winning the cathode copper effectively.

Keywords: copper metal, current efficiency, dilute sulfate solution, electro-winning

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Authors: Rimmy Yadav, Anmol Preet Kaur

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Big Data has demonstrated the vast potential in streamlining, deciding, spotting business drifts in different fields, for example, producing, fund, Information Technology. This paper gives a multi-disciplinary diagram of the research issues in enormous information and its procedures, instruments, and system identified with the privacy, data storage management, network and energy utilization, adaptation to non-critical failure and information representations. Other than this, result difficulties and openings accessible in this Big Data platform have made.

Keywords: big data, privacy, data management, network and energy consumption

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Authors: F. Fernandes, C. Poleto

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This paper aims at assessing the concentrations of heavy metals and the isotopic composition of lead ²¹⁰Pb in different fractions of sediment produced in the watershed that makes up the Mãe d'água dam and thus characterizing the distribution of metals along the sedimentary column and inferencing in the urbanization of the same process. Sample collection was carried out in June 2014; eight sediment cores were sampled in the lake of the dam. For extraction of the sediments core, a core sampler “Piston Core” was used. The trace metal concentrations were determined by conventional atomic absorption spectrophotometric methods. The samples were subjected to radiochemical analysis of ²¹⁰Po. ²¹⁰Pb activity was obtained by measuring ²¹⁰Po activity. The chronology was calculated using the constant rate of supply (CRS). ²¹⁰Pb is used to estimate the sedimentation rate.

Keywords: ²¹⁰Pb dating method, heavy metal, lakes urban, pollution history

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Authors: Mansoureh Ghiasabadi Farahani, Samira Kalantary, Sara Taghi-Pour, Mahboubeh Shamsi

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Nowadays, the development of computers technology and its recent applications provide access to new types of data, which have not been considered by the traditional data analysts. Two particularly interesting characteristics of such data sets include their huge size and streaming nature .Incremental learning techniques have been used extensively to address the data stream classification problem. This paper presents a concise survey on the obstacles and the requirements issues classifying data streams with using decision tree. The most important issue is to maintain a balance between accuracy and efficiency, the algorithm should provide good classification performance with a reasonable time response.

Keywords: big data, data streams, classification, decision tree

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Authors: Aishwarya Shekhar, Himanshu Sharma

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Data deduplication is one of important data compression techniques for eliminating duplicate copies of repeating data, and has been widely used in cloud storage to reduce the amount of storage space and save bandwidth. In this process, duplicate data is expunged, leaving only one copy means single instance of the data to be accumulated. Though, indexing of each and every data is still maintained. Data deduplication is an approach for minimizing the part of storage space an organization required to retain its data. In most of the company, the storage systems carry identical copies of numerous pieces of data. Deduplication terminates these additional copies by saving just one copy of the data and exchanging the other copies with pointers that assist back to the primary copy. To ignore this duplication of the data and to preserve the confidentiality in the cloud here we are applying the concept of hybrid nature of cloud. A hybrid cloud is a fusion of minimally one public and private cloud. As a proof of concept, we implement a java code which provides security as well as removes all types of duplicated data from the cloud.

Keywords: confidentiality, deduplication, data compression, hybridity of cloud

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Authors: Devatha Kalyan Kumar, Aravindraj D., Sadathulla A.

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Big data are now rapidly expanding in all engineering and science and many other domains. The potential of large or massive data is undoubtedly significant, make sense to require new ways of thinking and learning techniques to address the various big data challenges. Machine learning is continuously unleashing its power in a wide range of applications. In this paper, the latest advances and advancements in the researches on machine learning for big data processing. First, the machine learning techniques methods in recent studies, such as deep learning, representation learning, transfer learning, active learning and distributed and parallel learning. Then focus on the challenges and possible solutions of machine learning for big data.

Keywords: active learning, big data, deep learning, machine learning

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Authors: Tomy Prihananto, Damar Apri Sudarmadi

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Indonesia recognizes the right to privacy as a human right. Indonesia provides legal protection against data management activities because the protection of personal data is a part of human rights. This paper aims to describe the arrangement of data management and data management in Indonesia. This paper is a descriptive research with qualitative approach and collecting data from literature study. Results of this paper are comprehensive arrangement of data that have been set up as a technical requirement of data protection by encryption methods. Arrangements on encryption and protection of personal data are mutually reinforcing arrangements in the protection of personal data. Indonesia has two important and immediately enacted laws that provide protection for the privacy of information that is part of human rights.

Keywords: Indonesia, protection, personal data, privacy, human rights, encryption

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Authors: C. Rattanakawin, S. Vasailor

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Acid leaching of flotation concentrate of oxide copper ore containing mainly of malachite was performed in a standard agitation tank with various parameters. The effects of solid to liquid ratio, sulfuric acid concentration, agitation speed, leaching temperature and time were examined to get proper conditions. The best conditions are 1:8 solid to liquid ratio, 10% concentration by weight, 250 rev/min, 30 ^oC and 5-min leaching time in respect. About 20% Cu grade assayed by atomic absorption technique with 98% copper recovery was obtained from these combined optimum conditions. Dissolution kinetics of the concentrate was approximated as a logarithmic function. As a result, the first-order reaction rate is suggested from this leaching study.

Keywords: agitation leaching, dissolution kinetics, flotation concentrate, oxide copper ore, sulfuric acid

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Authors: Valentine A. Chanturiya, Igor Zh. Bunin, Maria V. Ryazantseva

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The modification of structural and chemical properties of fluorite, scheelite and calcite under the impact of high-power electromagnetic pulses (HPEMP-treatment) were studied with the help of adsorption of acid-base indicators and atomic – force microscopy (AFM). The HPEMP-treatment during the space of 30 seconds resulted in the intensification of fluorite surface the electron-donating ability and acceptor properties of calcite and scheelite surfaces. High-power electromagnetic treatment of the single minerals resulted in the improvement of the calciferous minerals floatability. The rising of the scheelite recovery is 10 – 12%, fluorite – 5 – 6%, calcite – 7 – 8%.

Keywords: calcite, fluorite, scheelite, high power electromagnetic pulses, floatability

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Authors: Amy Gooden

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When human genomic data is considered, this is often done through only one dimension of the law, or the interplay between the various dimensions is not considered, thus providing an incomplete picture of the legal framework. This research considers and analyzes the various dimensions in South African law applicable to genomic sequence data – including property rights, personality rights, and intellectual property rights. The effective use of personal genomic sequence data requires the acknowledgement and harmonization of the rights applicable to such data.

Keywords: artificial intelligence, data, law, genomics, rights

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Authors: Kristina Zuzek, Xuan Xu, Awais Ikram, Richard Sheridan, Allan Walton, Saso Sturm

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Recycling of end-of-life REEs based Nd-Fe-B magnets is an important strategy for reducing the environmental dangers associated with rare-earth mining and overcoming the well-documented supply risks related to the REEs. However, challenges on their reprocessing still remain. We report on the possibility of direct electrochemical recycling and reprocessing of Nd-Fe(B)-based magnets. In this investigation, we were able first to electrochemically leach the end-of-life NdFeB magnet and to electrodeposit Nd–Fe using a 1-ethyl-3-methyl imidazolium dicyanamide ([EMIM][DCA]) ionic liquid-based electrolyte. We observed that Nd(III) could not be reduced independently. However, it can be co-deposited on a substrate with the addition of Fe(II). Using advanced TEM techniques of electron-energy-loss spectroscopy (EELS) it was shown that Nd(III) is reduced to Nd(0) during the electrodeposition process. This gave a new insight into determining the Nd oxidation state, as X-ray photoelectron spectroscopy (XPS) has certain limitations. This is because the binding energies of metallic Nd (Nd0) and neodymium oxide (Nd₂O₃) are very close, i. e., 980.5-981.5 eV and 981.7-982.3 eV, respectively, making it almost impossible to differentiate between the two states. These new insights into the electrodeposition process represent an important step closer to efficient recycling of rare piles of earth in metallic form at mild temperatures, thus providing an alternative to high-temperature molten-salt electrolysis and a step closer to deposit Nd-Fe-based magnetic materials. Further, we propose a new concept of recycling the sintered Nd-Fe-B magnets by direct recovering the 2:14:1 matrix phase. Via an electrochemical etching method, we are able to recover pure individual 2:14:1 grains that can be re-used for new types of magnet production. In the frame of physical reprocessing, we have successfully synthesized new magnets out of hydrogen (HDDR)-recycled stocks with a contemporary technique of pulsed electric current sintering (PECS). The optimal PECS conditions yielded fully dense Nd-Fe-B magnets with the coercivity Hc = 1060 kA/m, which was boosted to 1160 kA/m after the post-PECS thermal treatment. The Br and Hc were tackled further and increased applied pressures of 100 – 150 MPa resulted in Br = 1.01 T. We showed that with a fine tune of the PECS and post-annealing it is possible to revitalize the Nd-Fe-B end-of-life magnets. By applying advanced TEM, i.e. atomic-scale Z-contrast STEM combined with EDXS and EELS, the resulting magnetic properties were critically assessed against various types of structural and compositional discontinuities down to atomic-scale, which we believe control the microstructure evolution during the PECS processing route.

Keywords: electrochemistry, Nd-Fe-B, pulsed electric current sintering, recycling, reprocessing

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Authors: X. Gumara Rigol, I. Martínez de Apellaniz Anzuola, A. Garcia Serrano, A. Franzi Cros, O. Vidal Calbet, A. Al Maruf

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Traditional federated architectures for data warehousing work well when corporations have existing regional data warehouses and there is a need to aggregate data at a global level. Schibsted Media Group has been maturing from a decentralised organisation into a more globalised one and needed to build both some of the regional data warehouses for some brands at the same time as the global one. In this paper, we present the architectural alternatives studied and why a custom federated approach was the notable recommendation to go further with the implementation. Although the data warehouses are logically federated, the implementation uses a single database system which presented many advantages like: cost reduction and improved data access to global users allowing consumers of the data to have a common data model for detailed analysis across different geographies and a flexible layer for local specific needs in the same place.

Keywords: data integration, data warehousing, federated architecture, Online Analytical Processing (OLAP)

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Authors: Haesook Kim, Ha Na Ra, Mansu Kim, Hyun Gi Kim, Sung Soo Kim

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Epoxy-ZrP (α-zirconium phosphate) nanocomposites were coated on inorganic barrier layer such as sputtering and atomic layer deposition (ALD) to improve the barrier properties and protect the layer. ZrP nanoplatelets were synthesized using a reflux method and exfoliated in the polymer matrix. The barrier properties of coating layer were characterized by measuring water vapor transmission rate (WVTR). The WVTR dramatically decreased after epoxy-ZrP nanocomposite coating, while maintaining the optical properties. It was also investigated the effect of epoxy-ZrP coating on inorganic layer after bending and reliability test. The optimal structure composed of inorganic and epoxy-ZrP nanocomposite layers was used in organic light emitting diodes (OLED) encapsulation.

Keywords: α-zirconium phosphate, barrier properties, epoxy nanocomposites, OLED encapsulation

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Authors: Sikander Singh Cheema, Jasmeen Kaur

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In this paper, the concept of data mining is summarized and its one of the important process i.e KDD is summarized. The data mining based on Genetic Algorithm is researched in and ways to achieve the data mining Genetic Algorithm are surveyed. This paper also conducts a formal review on the area of data mining tasks and genetic algorithm in various fields.

Keywords: data mining, KDD, genetic algorithm, descriptive mining, predictive mining

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Authors: Seung-Lock Seo

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This work presents a data-mining empirical monitoring scheme for industrial processes with partially unbalanced data. Measurement data of good operations are relatively easy to gather, but in unusual special events or faults it is generally difficult to collect process information or almost impossible to analyze some noisy data of industrial processes. At this time some noise filtering techniques can be used to enhance process monitoring performance in a real-time basis. In addition, pre-processing of raw process data is helpful to eliminate unwanted variation of industrial process data. In this work, the performance of various monitoring schemes was tested and demonstrated for discrete batch process data. It showed that the monitoring performance was improved significantly in terms of monitoring success rate of given process faults.

Keywords: data mining, process data, monitoring, safety, industrial processes

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Authors: Abdusalam Gsiea, Ramadan Al-habashi, Mohamed Atumi, Khaled Atmimi

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We present a theoretical investigation on the structural, electronic properties and vibrational mode of nitrogen impurities in ZnO. The atomic structures, formation and transition energies and vibrational modes of (NO3)i interstitial or NO4 substituting on an oxygen site ZnO were computed using ab initio total energy methods. Based on Local density functional theory, our calculations are in agreement with one interpretation of bound-excition photoluminescence for N-doped ZnO. First-principles calculations show that (NO3)i defects interstitial or NO4 substituting on an Oxygen site in ZnO are important suitable impurity for p-type doping in ZnO. However, many experimental efforts have not resulted in reproducible p-type material with N2 and N2O doping. by means of first-principle pseudo-potential calculation we find that the use of NO or NO2 with O gas might help the experimental research to resolve the challenge of achieving p-type ZnO.

Keywords: DFF, nitrogen, p-type, ZnO

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Authors: Zs. Csanádi, A. Szabó Nagy, J. Szabó, J. Erdős

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Atmospheric concentrations of some heavy metal compounds (Pb, Cd, Ni) and the metalloid As were identified and determined in airborne PM2.5 particles in urban sites of Győr, northwest area of Hungary. PM2.5 aerosol samples were collected in two different sampling sites and the trace metal(loid) (Pb, Ni, Cd and As) content were analyzed by atomic absorption spectroscopy. The concentration of PM2.5 fraction was varied between 12.22 and 36.92 μg/m³ at the two sampling sites. The trend of heavy metal mean concentrations regarding the mean value of the two urban sites of Győr was found in decreasing order of Pb > Ni > Cd. The mean values were 7.59 ng/m³ for Pb, 0.34 ng/m³ for Ni and 0.11 ng/m³ for Cd, respectively. The metalloid As could be detected only in 3.57% of the total collected samples. The levels of PM2.5 bounded heavy metals were determined and compared with other cities located in Hungary.

Keywords: aerosol, air quality, heavy metals, PM2.5

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Authors: Hefzollah Mohammadiyan, Mohammad Bagher Heidari, Ensiyeh Hajeb

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In this paper investigates and analyses the structure of nano sensors will be discussed. The structure can be classified based of nano sensors: quantum points, carbon nanotubes and nano tools, which details into each other and in turn are analyzed. Then will be fully examined to the Carbon nanotubes as chemical and mechanical sensors. The following discussion, be examined compares the advantages and disadvantages as different types of sensors and also it has feature and a wide range of applications in various industries. Finally, the structure and application of Chemical sensor transistors and the sensors will be discussed in air pollution control.

Keywords: carbon nanotubes, quantum points, chemical sensors, mechanical sensors, chemical sensor transistors, single walled nanotube (SWNT), atomic force microscope (AFM)

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Authors: Chaimaa Messaoudi, Rachida Fissoune, Hassan Badir

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Technological advances of computer science and data analysis are helping to provide continuously huge volumes of biological data, which are available on the web. Such advances involve and require powerful techniques for data integration to extract pertinent knowledge and information for a specific question. Biomedical exploration of these big data often requires the use of complex queries across multiple autonomous, heterogeneous and distributed data sources. Semantic integration is an active area of research in several disciplines, such as databases, information-integration, and ontology. We provide a survey of some approaches and techniques for integrating biological data, we focus on those developed in the ontology community.

Keywords: biological ontology, linked data, semantic data integration, semantic web

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Authors: Rita Ghosh, Joykrishna Dey

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PEG-based amphiphiles are of tremendous importance for its widespread applications in pharmaceutics, household purposes, and drug delivery. Previously, a number of single PEG-tailed amphiphiles having significant applications have been reported from our group. Therefore, it was of immense interest to explore the properties and application potential of PEG-based double tailed amphiphiles. Herein, for the first time, two novel double PEG-tailed amphiphiles having different PEG chain lengths have been developed. The self-assembly behavior of the newly developed amphiphiles in aqueous buffer (pH 7.0) was thoroughly investigated at 25 oC by a number of techniques including, 1H-NMR, and steady-state and time-dependent fluorescence spectroscopy, dynamic light scattering, transmission electron microscopy, atomic force microscopy, and isothermal titration calorimetry. Despite having two polar PEG chains both molecules were found to have strong tendency to self-assemble in aqueous buffered solution above a very low concentration. Surprisingly, the amphiphiles were shown to form stable vesicles spontaneously at room temperature without any external stimuli. The results of calorimetric measurements showed that the vesicle formation is driven by the hydrophobic effect (positive entropy change) of the system, which is associated with the helix-to-random coil transition of the PEG chain. The spectroscopic data confirmed that the bilayer membrane of the vesicles is constituted by the PEG chains of the amphiphilic molecule. Interestingly, the vesicles were also found to exhibit structural transitions upon addition of salts in solution. These properties of the vesicles enable them as potential candidate for drug delivery.

Keywords: double-tailed amphiphiles, fluorescence, microscopy, PEG, vesicles

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Authors: I-Ling Chang, Jer-An Chen

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The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constraints and minimum energy assumption. In elastic region, it was found that graphene was in-plane isotropic. Meanwhile, the in-plane deformation of the representative unit cell is not uniform along armchair direction due to the discrete and non-uniform distributions of the atoms. The fracture of graphene could be predicted using fracture criteria based on the critical bond length, over which the bond would break. It was noticed that the fracture behavior were directional dependent, which was consistent with molecular dynamics simulation results.

Keywords: energy minimization, fracture, graphene, molecular mechanics

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Authors: Thrivikraman Aswathi, S. Advaith

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As there can be cases where the use of real data is somehow limited, such as when it is hard to get access to a large volume of real data, we need to go for synthetic data generation. This produces high-quality synthetic data while maintaining the statistical properties of a specific dataset. In the present work, a generative adversarial network (GAN) is trained to produce multivariate time series (MTS) data since the MTS is now being gathered more often in various real-world systems. Furthermore, the GAN-generated MTS data is fed into a transformer-based deep learning architecture that carries out the data categorization into predefined classes. Further, the model is evaluated across various distinct domains by generating corresponding MTS data.

Keywords: GAN, transformer, classification, multivariate time series

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Authors: Lakshmi Prayaga, Chandra Prayaga. Aaron Wade, Gopi Shankar Mallu, Harsha Satya Pola

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Synthetic data generated by Generative Adversarial Networks and Autoencoders is becoming more common to combat the problem of insufficient data for research purposes. However, generating synthetic data is a tedious task requiring extensive mathematical and programming background. Open-source platforms such as the Synthetic Data Vault (SDV) and Mostly AI have offered a platform that is user-friendly and accessible to non-technical professionals to generate synthetic data to augment existing data for further analysis. The SDV also provides for additions to the generic GAN, such as the Gaussian copula. We present the results from two synthetic data sets (CTGAN data and CTGAN with Gaussian Copula) generated by the SDV and report the findings. The results indicate that the ROC and AUC curves for the data generated by adding the layer of Gaussian copula are much higher than the data generated by the CTGAN.

Keywords: synthetic data generation, generative adversarial networks, conditional tabular GAN, Gaussian copula

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Authors: Masood Hussain, Erol Pehlivan, Ahmet Avci, Ecem Guder

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Green synthesis of silver nanoparticles (AgNPs) was carried out by using echinacea flower extract as reducing/protecting agent. The effects of various operating parameters and additives on the dimensions such as stirring rate, temperature, pH of the solution, the amount of extract and concentration of silver nitrate were optimized in order to achieve monodispersed spherical and small size echinacea protected silver nanoparticles (echinacea-AgNPs) through biosynthetic method. The surface roughness and topography of synthesized metal nanoparticles were confirmed by using Atomic Force Microscopy (AFM). High-Resolution Transmission Electron Microscopic (HRTEM) results elaborated the formation of uniformly distributed Echinacea protected AgNPs (Echinacea-AgNPs) having an average size of 30.2±2nm.

Keywords: Echinacea flower extract, green synthesis, silver nanoparticles, morphology

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Authors: Mehrdad Abkenari, Naghmeh Pournayeb, Mohsen Ramezan Shirazi

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Nano-science has been widely used in different engineering sciences. Generally, materials’ application can be determined through their chemical and physical properties. Nano-science has introduced as a new way in production systems that not only turns the materials into very small particles but also, gives them new and considerable properties. Like other fields of study, civil engineering has not been ignorant of benefits and characteristics of new nanotechnology and has used it in the construction industry and environmental engineering. Therefore, considering such chemical properties as elemental analysis and molecular or atomic structure, the present article is aimed at studying the effects of Nano-materials on different branches of civil engineering. Finally, by identifying new Nano-materials, this study attempts to introduce advantages of using these materials for increasing the strength of materials during construction as well as finding new approaches to prevent or reduce the entrance of chemical pollutants during or after construction to the environment.

Keywords: civil, nano-science, construction, environment

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Authors: Saleh Gorji, Sahil Gulati, Ana Pakzad

Abstract:

Continuous electron diffraction tomography, also known as microcrystal electron diffraction (MicroED) or three-dimensional electron diffraction (3DED), is a powerful technique, which in combination with cryo-electron microscopy (cryo-ED), can provide atomic-scale 3D information about the crystal structure and composition of different classes of crystalline materials such as proteins, peptides, and small molecules. Unlike the well-established X-ray crystallography method, 3DED does not require large single crystals and can collect accurate electron diffraction data from crystals as small as 50 – 100 nm. This is a critical advantage as growing larger crystals, as required by X-ray crystallography methods, is often very difficult, time-consuming, and expensive. In most cases, specimens studied via 3DED method are electron beam sensitive, which means there is a limitation on the maximum amount of electron dose one can use to collect the required data for a high-resolution structure determination. Therefore, collecting data using a conventional scintillator-based fiber coupled camera brings additional challenges. This is because of the inherent noise introduced during the electron-to-photon conversion in the scintillator and transfer of light via the fibers to the sensor, which results in a poor signal-to-noise ratio and requires a relatively higher and commonly specimen-damaging electron dose rates, especially for protein crystals. As in other cryo-EM techniques, damage to the specimen can be mitigated if a direct detection camera is used which provides a high signal-to-noise ratio at low electron doses. In this work, we have used two classes of such detectors from Gatan, namely the K3® camera (a monolithic active pixel sensor) and Stela™ (that utilizes DECTRIS hybrid-pixel technology), to address this problem. The K3 is an electron counting detector optimized for low-dose applications (like structural biology cryo-EM), and Stela is also a counting electron detector but optimized for diffraction applications with high speed and high dynamic range. Lastly, data collection workflows, including crystal screening, microscope optics setup (for imaging and diffraction), stage height adjustment at each crystal position, and tomogram acquisition, can be one of the other challenges of the 3DED technique. Traditionally this has been all done manually or in a partly automated fashion using open-source software and scripting, requiring long hours on the microscope (extra cost) and extensive user interaction with the system. We have recently introduced Latitude® D in DigitalMicrograph® software, which is compatible with all pre- and post-energy-filter Gatan cameras and enables 3DED data acquisition in an automated and optimized fashion. Higher quality 3DED data enables structure determination with higher confidence, while automated workflows allow these to be completed considerably faster than before. Using multiple examples, this work will demonstrate how to direct detection electron counting cameras enhance 3DED results (3 to better than 1 Angstrom) for protein and small molecule structure determination. We will also show how Latitude D software facilitates collecting such data in an integrated and fully automated user interface.

Keywords: continuous electron diffraction tomography, direct detection, diffraction, Latitude D, Digitalmicrograph, proteins, small molecules

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