Search results for: graph spectra

Authors: Agil Gemilang Ramadhan, Novian Triandanu

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Since 1929, the first appearance in sea level, Anak Krakatau volcano growth relatively quickly. During the 80 years up to 2010 has reached the height of 320 meter above sea level. The possibility of catastrophic explosive eruption could happen again if the chemical composition of rocks from the eruption changed from alkaline magma into acid magma. Until now Anak Krakatau volcanic activity is still quite active as evidenced by the frequency of eruptions that produced ash sized pyroclastic deposits - bomb. Purpose of this study was to identify changes in the percentage of rock geochemistry any results eruption of Anak Krakatau volcano to see consistency change the percentage content of silica in the magma that affect the type of volcanic eruptions. Results from this study will be produced in the form of a diagram the data changes the chemical composition of rocks of Anak Krakatau volcano. Changes in the composition of any silica eruption are illustrated in a graph. If the increase in the percentage of silica is happening consistently and it is assumed to increase in the time scale of a few percent, then to achieve silica content of 68 % (acid composition) that will produce an explosive eruption will know the approximate time. All aspects of the factors driving the increased threat of danger to the public should be taken into account. Catastrophic eruption katatropis mitigation can be planned early so that when these disasters happen later, casualties can be minimized.

Keywords: Krakatau volcano, rock geochemistry, catastrophic eruption, mitigation

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Authors: Ravish K. Jain, Jatinder Kaur, Shaira Arora, Arun Kumar, Amit K. Chawla, Atul Khanna

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Surface-dependent properties such as hydrophobicity can be modified significantly by oblique angle deposition technique. Bi thin films were studied for their hydrophobic nature. The effects of oblique angle deposition on structural, surface morphology, electrical and wettability properties of Bi thin films have been studied and a comparison of these physical properties of normally deposited and obliquely deposited Bi films has been carried out in this study. X-ray diffraction studies found that films have highly oriented hexagonal crystal structure and crystallite size is smaller for obliquely deposited (70 nm) film as compared to that of the normally deposited film (111 nm). Raman spectra of the films consist of peaks corresponding to E_g and A_1g first-order Raman modes of bismuth. The atomic force and scanning electron microscopy studies show that the surface roughness of obliquely deposited film is higher as compared to that of normally deposited film. Contact angle measurements revealed that both films are strongly hydrophobic in nature with the contact angles of 105ᵒ and 119ᵒ for normally and obliquely deposited films respectively. Oblique angle deposition enhances the hydrophobicity of the film. The electrical conductivity of the film is significantly reduced by oblique angle deposition. The activation energies for electrical conduction were determined by four-probe measurements and are 0.016 eV and 0.018 eV for normally and obliquely deposited films respectively.

Keywords: bi thin films, hydrophobicity, oblique angle deposition, surface morphology

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Authors: Elena G. Salina, Laurent R. Chiarelli, Maria R. Pasca, Vadim A. Makarov

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Tuberculosis is one of the most challenging threats to human health, confronted by the problem of drug resistance. Evidently, new drugs for tuberculosis are urgently needed. Thienopyrimidine TP053 is one of the most promising new antitubercular prodrugs. Mycothiol-dependent reductase Mrx2, encoded by rv2466c, is known to be a TP053 activator; however, the precise mode of action of this compound remained unclear. Being highly active against both replicating and non-replicating tuberculosis bacilli, TP053 also revealed dose-escalating activity for M. tuberculosis-infected murine macrophages. The chemical structure of TP053 is characterized by the presence of NO₂ group which was suggested to be responsible for the toxic effects of the activated compound. Reduction of a nitroaromatic moiety of TP53 by Mrx2 was hypothesized to result in NO release. Analysis of the products of enzymatic activation of TP053 by Mrx2 by the Greiss reagent clearly demonstrated production of nitric oxide in a time-dependent manner. Mass-spectra of cell lysates of TP-treated M. tuberculosis bacilli demonstrated the transformation of TP053 to its non-active metabolite with Mw=261 that corresponds NO release. The mechanism of NO toxicity for bacteria includes DNA damage and degradation of iron-sulfur centers, especially under oxygen depletion. Thus, TP-053 drug-like scaffold is prospective for further development of novel anti-TB drug. This work was financially supported by the Russian Foundation for Basic Research (Grant 17-04-00342).

Keywords: drug discovery, M. tuberculosis, nitric oxide, NO donors

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Authors: Golayeh Yousefi, Mehdi Homaee, Ali Akbar Norouzi

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Ongoing monitoring of soil contamination by heavy metals is critical for ecosystem stability and environmental protection, and food security. The conventional methods of determining these soil contaminants are time-consuming and costly. Spectroscopy in the visible near-infrared (VNIR) - short wave infrared (SWIR) region is a rapid, non-destructive, noninvasive, and cost-effective method for assessment of soil heavy metals concentration by studying the spectral properties of soil constituents. The aim of this study is to derive spectral bands and important ranges that are sensitive to heavy metals and can be used to estimate the concentration of these soil contaminants. In other words, the change in the spectral properties of spectrally active constituents of soil can lead to the accurate identification and estimation of the concentration of these compounds in soil. For this purpose, 325 soil samples were collected, and their spectral reflectance curves were evaluated at a range of 350-2500 nm. After spectral preprocessing operations, the partial least-squares regression (PLSR) model was fitted on spectral data to predict the concentration of Cu and Ni. Based on the results, the spectral range of Cu- sensitive spectra were 480, 580-610, 1370, 1425, 1850, 1920, 2145, and 2200 nm, and Ni-sensitive ranges were 543, 655, 761, 1003, 1271, 1415, 1903, 2199 nm. Finally, the results of this study indicated that the spectral data contains a lot of information that can be applied to identify the soil properties, such as the concentration of heavy metals, with more detail.

Keywords: heavy metals, spectroscopy, spectral bands, PLS regression

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Authors: Cahit Demetgul, Sahin Bayraktar, Neslihan Beyazit

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Metalloenzymes are enzyme proteins containing metal ions, which are directly bound to the protein or to enzyme-bound nonprotein components. One of the major metalloenzymes that play a key role in oxidation reactions is catechol oxidase, which shows catecholase activity i.e. oxidation of a broad range of catechols to quinones through the four-electron reduction of molecular oxygen to water. Studies on the model compounds mimicking the catecholase activity are very useful and promising for the development of new, more efficient bioinspired catalysts, for in vitro oxidation reactions. In this study, a new tetradentate asymmetrical Schiff-base and its Cu(II) complex were synthesized by condensation of 4-nitro-1,2-phenylenediamine with 6-formyl-7-hydroxy-5-methoxy-2-methylbenzopyran-4-one and by using an appropriate Cu(II) salt, respectively. The prepared compounds were characterized by elemental analysis, FT-IR, NMR, UV-Vis and magnetic susceptibility. The catecholase-mimicking activity of the new Schiff Base Cu(II) complex was performed for the oxidation of 3,5-di-tert-butylcatechol (3,5-DTBC) in methanol at 25 °C, where the electronic spectra were recorded at different time intervals. The yield of the quinone (3,5-DTBQ) was determined from the measured absorbance at 400 nm of the resulting solution. The compatibility of catalytic reaction with Michaelis-Menten kinetics was also investigated. In conclusion, we have found that our new Schiff Base Cu(II) complex presents a significant capacity to catalyze the oxidation reaction of the catechol to o-quinone.

Keywords: catecholase activity, Michaelis-Menten kinetics, Schiff base, transition metals

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Authors: Philip Edinger, Christian Ludwig

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The formation and control of tars remain one of the major challenges in the implementation of biomass gasification technologies. Robust, on-line analytical methods are needed to investigate the fate of tar compounds when different measures for their reduction are applied. This work establishes an on-line UV-Vis method, based on a liquid quench sampling system, to monitor tar compounds in biomass gasification processes. Recorded spectra from the liquid phase were analyzed for their tar composition by means of a classical least squares (CLS) and partial least squares (PLS) approach. This allowed for the detection of UV-Vis active tar compounds with detection limits in the low part per million by volume (ppmV) region. The developed method was then applied to two case studies. The first involved a lab-scale reactor, intended to investigate the decomposition of a limited number of tar compounds across a catalyst. The second study involved a gas scrubber as part of a pilot scale wood gasification plant. Tar compound quantification results showed good agreement with off-line based reference methods (GC-FID) when the complexity of tar composition was limited. The two case studies show that the developed method can provide rapid, qualitative information on the tar composition for the purpose of process monitoring. In cases with a limited number of tar species, quantitative information about the individual tar compound concentrations provides an additional benefit of the analytical method.

Keywords: biomass gasification, on-line, tar, UV-Vis

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Authors: Shao Qi

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The article uses the CiteSpace knowledge graph analysis tool to sort and visualize the journal literature on urban plants and habitats in the Web of Science and China National Knowledge Infrastructure databases. Based on a comprehensive interpretation of the visualization results of various data sources and the description of the intrinsic relationship between high-frequency keywords using knowledge mapping, the research hotspots, processes and evolution trends in this field are analyzed. Relevant case studies are also conducted for the hotspot contents to explore the means of landscape intervention and synthesize the understanding of research theories. The results show that (1) from 1999 to 2022, the research direction of urban plants and habitats gradually changed from focusing on plant and animal extinction and biological invasion to the field of human urban habitat creation, ecological restoration, and ecosystem services. (2) The results of keyword emergence and keyword growth trend analysis show that habitat creation research has shown a rapid and stable growth trend since 2017, and ecological restoration has gained long-term sustained attention since 2004. The hotspots of future research on urban plants and habitats in China may focus on habitat creation and ecological restoration.

Keywords: research trends, visual analysis, habitat creation, ecological restoration

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Authors: Woosuk Lee

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We controlled the electron injection rate in inverted quantum dot light-emitting diode (QLED) by inserting PEIE layer between ZnO electron transport layer(ETL) and quantum dots(QDs) layer and successfully demonstrated high efficiency of QLEDs. The inverted QLED has the layer structure of ITO(cathode)/ ZnO NPs/PEIE/QDs/PEIE/P-TPD/MoO3/Al(anode). The PEIE between poly-TPD hole transport layer (HTL) and quantum dot emitting layer protects QD EML during HTL coating process and improves the surface morphology. In addition, the hole injection barrier is reduced by upshifting the valence band maximum (VBM) of QDs. An additional layer of PEIE was introduced between ZnO and QD to balance charge within QD emissive layer in device, which serves as an effective electron blocking layer without changing device operating condition such as turn-on voltage and emissive spectra. As a result, the optimized QLED with 5nm PEIE shows a ~36% improved current efficiency and external quantum efficiency (EQE) compared to the QLED without PEIE.(maximum current efficiency, and EQE are achieved 70cd/A and 17.3%, respectively). In particular, the maximum brightness of the optimized QLED dramatically improved by a factor of 2.3 relative to the QLED without PEIE. The main reasons for these QLED performance improvement are due to the suppressing the leakage current across the device and well confined exciton by inserting PEIE layers.

Keywords: quantum dot light-emitting diodes, interfacial layer, charge-injection balance, suppressing QD charging

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Authors: Shaleni Bajpai, Nancy Stephan

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Various designs of women’s kurtis with different styles, motifs and prints were available in market but none of the kurtis was found in army print. Mostly army prints are used for men’s wear like jackets, trousers, caps, bags. The main colours available in military prints were beige, parrot green, red, dark blue, light blue, orange, bottle green, pink and the original military green colour. As the original camouflage is banned in civil wears so the different variety and colours were used in this study to popularize army prints in women’s wear. The aim of this project was to construct different styles of women kurti’s with various colours of different military prints. Mood board, inspiration and colour board was prepared to design the kurtis. The fabric used for construction was army printed poplin and crepe. The designing and construction of kurti’s were divided into two categories such as - casual and party wear. Casual wear had simple silhouette like a-line, high-low and waist coat style whereas party wear included princess line, panelled and bandhani style. Structured questionnaire was prepared to assess the acceptance of newly designed kurtis with respect to colour combination, overall appearance and cost. Purposively sampling method was adopted for selection of respondents. Opinion was taken from 100 women of various age groups. The result and analysis was presented through graph and percentage. Kurtis in army print of both the categories were appreciated by the respondents.

Keywords: army, kurti, casual wear, party wear

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Authors: Ewelina Nowak, Anna Wisla-Swider, Gohar Khachatryan, Krzysztof Danel

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Complexes of ionic liquids with different heterocyclic-rings were synthesized by ion exchange reactions with pure salmon DNA. Ionic liquids (ILs) like 1-hexyl-3-methylimidazolium chloride, 1-butyl-4-methylpyridinium chloride and 1-ethyl-1-methylpyrrolidinium bromide were used. The ILs were built into helical state and confirmed by IR spectrometric techniques. Patterns of UV-Vis, photoluminescence, IR, and CD spectra indicated inclusion of small molecules into DNA structure. Molecular weight and radii of gyrations values of ILs-DNA complexes chains were established by HPSEC–MALLS–RI method. Modification DNA with 1-ethyl-1-methylpyrrolidinium bromide gives more uniform material and leads to elimination of high molecular weight chains. Thus, the incorporation DNA double helical structure with both 1-hexyl-3-methylimidazolium chloride and 1-butyl-4-methylpyridinium chloride exhibited higher molecular weight values. Scanning electron microscopy images indicate formation of nanofibre structures in all DNA complexes. Fluorescence depends strongly on the environment in which the chromophores are inserted and simultaneously on the molecular interactions with the biopolymer matrix. The most intensive emission was observed for DNA-imidazole ring complex. Decrease in intensity UV-Vis peak absorption is a consequence of a reduction in the spatial order of polynucleotide strands and provides different π–π stacking structure. Changes in optical properties confirmed by spectroscopy methods make DNA-ILs complexes potential biosensor applications.

Keywords: biopolymers, biosensors, cationic surfactant, DNA, DNA-gels

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Authors: Somnath Mahato, Minarul Islam Sarkar, Luis Guillermo Gerling, Joaquim Puigdollers, Asit Kumar Kar

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Nanostructured Zinc Oxide (ZnO) thin films have been successfully deposited on indium tin oxide (ITO) coated glass substrates by a simple two electrode electrodeposition process at constant potential. The preparative parameters such as deposition time, deposition potential, concentration of solution, bath temperature and pH value of electrolyte have been optimized for deposition of uniform ZnO thin films. X-ray diffraction studies reveal that the prepared ZnO thin films have a high preferential oriented c-axis orientation with compact hexagonal (wurtzite) structure. Surface morphological studies show that the ZnO films are smooth, continuous, uniform without cracks or holes and compact with nanorod-like structure on the top of the surface. Optical properties reveal that films exhibit higher absorbance in the violet region of the optical spectrum; it gradually decreased in the visible range with increases in wavelength and became least at the beginning of NIR region. The photoluminescence spectra shows that the observed peaks are attributed to the various structural defects in the nanostructured ZnO crystal. The microstructural and optical properties suggest that the electrodeposited ZnO thin films are suitable for application in photosensitive devices such as photovoltaic solar cells photoelectrochemical cells and light emitting diodes etc.

Keywords: electrodeposition, microstructure, optical properties, ZnO thin films

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Authors: Rajesh Kumar Meena, Suman Jhajharia, Goutam Chakraborty

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Plasmonic silver nanoparticles (Ag NPs) was synthesized by chemical reduction method using Trachyspermum Ammi (TA, Ajwain) seeds extract in aqueous medium and AgNO3 solution at different time interval. Reaction time, and concentration of AgNO3 and TA could accelerate the reduction rate of Ag+ and affect AgNPs size and concentration of NPs. Surface plasmon resonance band centered at 420-430 nm (88.78nm) was recognised as first exitonic peak of UV-Vis absorption spectra of AgNPs that used to calculate the particle size (10-30 nm). FTIR results TA supported AgNPs showed decrease in intensity of peaks at 3394, 1716 and 1618 cm-1 with respect to the plain TA indicating the involvement of O-H, carbonyl group and C=C stretching in formation of TA-AgNPs aggregates. The C-O-C and C-N stretching suggested the presence of many phytochemicals on the surface of the NPs. Impedance study reveals that at low concentration of TA the rate of charge transfer is in TA-AgNPs aggregates, found higher than the higher TA concentration condition that confirms the stability of AgNPs in water. Extract reduce silver ions into silver nanoparticles (NPs) of size 6-50nm. Pronounce effect of the time on Ag NPs concentration and particle size, was exhibited by the system These biogenic Ag NPs are characterized using UV- Vis spectrophotometry (UV-Visible), Fourier transformation infrared (FTIR) and XRD. These studies give us inside view of the most probable mechanism of biosynthesis and optoelectronic properties of the as synthesised Ag NPs.

Keywords: antimicrobial activity, bioreduction, capping agent, silver nanoparticles

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Authors: Mebarek Boukelkoul, Abdelhalim Haroun

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By means of the first principle calculation, we have investigated the structural, magnetic and magneto-optical properties of the ultra-thin films of Fen/Cu(001) with (n=1, 2, 3). We adopted a relativistic approach using DFT theorem with local spin density approximation (LSDA). The electronic structure is performed within the framework of the Spin-Polarized Relativistic (SPR) Linear Muffin-Tin Orbitals (LMTO) with the Atomic Sphere Approximation (ASA) method. During the variational principle, the crystal wave function is expressed as a linear combination of the Bloch sums of the so-called relativistic muffin-tin orbitals centered on the atomic sites. The crystalline structure is calculated after an atomic relaxation process using the optimization of the total energy with respect to the atomic interplane distance. A body-centered tetragonal (BCT) pseudomorphic crystalline structure with a tetragonality ratio c/a larger than unity is found. The magnetic behaviour is characterized by an enhanced magnetic moment and a ferromagnetic interplane coupling. The polar magneto-optical Kerr effect spectra are given over a photon energy range extended to 15eV and the microscopic origin of the most interesting features are interpreted by interband transitions. Unlike thin layers, the anisotropy in the ultra-thin films is characterized by a perpendicular magnetization which is perpendicular to the film plane.

Keywords: ultrathin films, magnetism, magneto-optics, pseudomorphic structure

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Authors: Simone Leonardi, Luca Ardito

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Micro-influencers are effective elements in the marketing strategies of companies and institutions because of their capability to create an hyper-engaged audience around a specific topic of interest. In recent years, many scientific approaches and commercial tools have handled the task of detecting this type of social media users. These strategies adopt solutions ranging from rule based machine learning models to deep neural networks and graph analysis on text, images, and account information. This work compares the existing solutions and proposes an ensemble method to generalize them with different input data and social media platforms. The deployed solution combines deep learning models on unstructured data with statistical machine learning models on structured data. We retrieve both social media accounts information and multimedia posts on Twitter and Instagram. These data are mapped into feature vectors for an eXtreme Gradient Boosting (XGBoost) classifier. Sixty different topics have been analyzed to build a rule based gold standard dataset and to compare the performances of our approach against baseline classifiers. We prove the effectiveness of our work by comparing the accuracy, precision, recall, and f1 score of our model with different configurations and architectures. We obtained an accuracy of 0.91 with our best performing model.

Keywords: deep learning, gradient boosting, image processing, micro-influencers, NLP, social media

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Authors: Angela U. Makolo, Temitayo A. Olagunju

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The knowledge of signaling pathways is central to understanding the biological mechanisms of organisms since it has been identified that in eukaryotic organisms, the number of signaling pathways determines the number of ways the organism will react to external stimuli. Signaling pathways are studied using protein interaction networks constructed from protein-protein interaction data obtained using high throughput experimental procedures. However, these high throughput methods are known to produce very high rates of false positive and negative interactions. In order to construct a useful protein interaction network from this noisy data, computational methods are applied to validate the protein-protein interactions. In this study, a computational technique to identify signaling pathways from a protein interaction network constructed using validated protein-protein interaction data was designed. A weighted interaction graph of the Saccharomyces cerevisiae (Baker’s Yeast) organism using the proteins as the nodes and interactions between them as edges was constructed. The weights were obtained using Bayesian probabilistic network to estimate the posterior probability of interaction between two proteins given the gene expression measurement as biological evidence. Only interactions above a threshold were accepted for the network model. A pathway was formalized as a simple path in the interaction network from a starting protein and an ending protein of interest. We were able to identify some pathway segments, one of which is a segment of the pathway that signals the start of the process of meiosis in S. cerevisiae.

Keywords: Bayesian networks, protein interaction networks, Saccharomyces cerevisiae, signalling pathways

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Authors: Ahmed T. Farid, Khaled Z. Soliman

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Due to limited areas and excessive cost of land for projects, backfilling process has become necessary. Also, backfilling will be done to overcome the un-leveling depths or raising levels of site construction, especially near the sea region. Therefore, backfilling soil materials used under the foundation of structures should be investigated regarding its effect on ground motion characteristics, especially at regions subjected to earthquakes. In this research, 60-meter thickness of sandy fill material was used above a fixed 240-meter of natural clayey soil underlying by rock formation to predict the modified ground motion characteristics effect at the foundation level. Comparison between the effect of using three different situations of fill material compaction on the recorded earthquake is studied, i.e. peak ground acceleration, time history, and spectra acceleration values. The three different densities of the compacted fill material used in the study were very loose, medium dense and very dense sand deposits, respectively. Shake computer program was used to perform this study. Strong earthquake records, with Peak Ground Acceleration (PGA) of 0.35 g, were used in the analysis. It was found that, higher compaction of fill material thickness has a significant effect on eliminating the earthquake ground motion properties at surface layer of fill material, near foundation level. It is recommended to consider the fill material characteristics in the design of foundations subjected to seismic motions. Future studies should be analyzed for different fill and natural soil deposits for different seismic conditions.

Keywords: acceleration, backfill, earthquake, soil, PGA

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Authors: Iman Adnan Annon, Kadhim F. Alsultan

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This study investigate the internal corrosion of low carbon steel pipelines in the crude oil, as well as prepare and use natural and locally available plant as a natural corrosion inhibiter, the nature extraction achieved by two types of solvents in order to show the solvent effect on inhibition process, the first being distilled water and the second is diethyl ether. FT-IR spectra and using a chemical reagents achieved to detection the presence of many active groups and the presence of tannins, phenols, and alkaloids in the natural extraction. Some experiments were achieved to estimate the performance of a new inhibitor, one of these tests include corrosion measurement by simple immersion in crude oil within and without inhibitors which added in different amounts 30,40,50and 60 ppm at tow temperature 300 and 323k, where the best inhibition efficiencies which get when added the inhibitors in a critical amounts or closest to it, since for the aqueous extract (EB-A) the inhibition efficiency reached (94.4) and (86.71)% at 300 and 323k respectively, and for diethyl ether extract (EB-D) reached (82.87) and (84.6)% at 300 and 323k respectively. Optical microscopy examination have been conducted to evaluate the corrosion nature where it show a clear difference in the topography of the immersed samples surface after add the inhibitors at two temperatures. The results show that the new corrosion inhibitor is not only equivalent to a chemical inhibitor but has greatly improvement properties such as: high efficiency, low cost, non-toxic, easily to produce, and nonpolluting as compared with chemical inhibitor.

Keywords: corrosion in pipeline, inhibitors, crude oil, carbon steel, types of solvent

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Authors: Homa Torabizadeh, Mohaddeseh Mikani

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Inulinase from Aspergillus niger was covalently immobilized on magnetic nanoparticles (MNPs/Fe₃O₄) covered with soy protein isolate (SPI/Fe₃O₄) functionalized by bovine serum albumin (BSA) nanoparticles. MNPs are promising enzyme carriers because they separate easily under external magnetic fields and have enhanced immobilized enzyme reusability. As MNPs aggregate simply, surface coating strategy was employed. SPI functionalized by BSA was a suitable candidate for nanomagnetite coating due to its superior biocompatibility and hydrophilicity. Fe₃O₄@SPI-BSA nanoparticles were synthesized as a novel carrier with narrow particle size distribution. Step by step fabrication monitoring of Fe₃O₄@SPI-BSA nanoparticles was performed using field emission scanning electron microscopy and dynamic light scattering. The results illustrated that nanomagnetite with the spherical morphology was well monodispersed with the diameter of about 35 nm. The average size of the SPI-BSA nanoparticles was 80 to 90 nm, and their zeta potential was around −34 mV. Finally, the mean diameter of fabricated Fe₃O₄@SPI-BSA NPs was less than 120 nm. Inulinase enzyme from Aspergillus niger was covalently immobilized through gluteraldehyde on Fe₃O₄@SPI-BSA nanoparticles successfully. Fourier transform infrared spectra and field emission scanning electron microscopy images provided sufficient proof for the enzyme immobilization on the nanoparticles with 80% enzyme loading.

Keywords: high fructose syrup, inulinase immobilization, functionalized magnetic nanoparticles, soy protein isolate

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Authors: Saleh O. Allehabi, V. A. Dzubaa, V. V. Flambaum, Jiguang Li, A. V. Afanasjev, S. E. Agbemava

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Recently developed versions of the configuration method for open shells, configuration interaction with perturbation theory (CIPT), and configuration interaction with many-body perturbation theory (CI+MBPT) techniques are used to study the electronic structure of Er, Fm, and No atoms. Excitation energies of odd states connected to the even ground state by electric dipole transitions, the corresponding transition rates, isotope shift, hyperfine structure, ionization potentials, and static scalar polarizabilities are calculated. The way of extracting parameters of nuclear charge distribution beyond nuclear root mean square (RMS) radius, e.g., a parameter of quadrupole deformation β, is demonstrated. In nuclei with spin > 1/2, parameter β is extracted from the quadrupole hyperfine structure. With zero nuclear spin or spin 1/2, it is impossible since quadrupole zero, so a different method was developed. The measurements of at least two atomic transitions are needed to disentangle the contributions of the changes in deformation and nuclear RMS radius into field isotopic shift. This is important for testing nuclear theory and for searching for the hypothetical island of stability. Fm and No are heavy elements approaching the superheavy region, for which the experimental data are very poor, only seven lines for the Fm element and one line for the No element. Since Er and Fm have similar electronic structures, calculations for Er serve as a guide to the accuracy of the calculations. Twenty-eight new levels of Fm atom are reported.

Keywords: atomic spectra, electronic transitions, isotope effect, electron correlation calculations for atoms

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Authors: Foad Vashahi, Shahnaz Rezaei, Jeekeun Lee

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Large Eddy Simulation (LES) was performed on a dual counter rotating axial swirler in a confined rectangular configuration. Grids were constructed based on a primary Reynolds Averaged Navier-Stokes (RANS) simulation and then were refined based on the Kolmogorov length scale. Water as cold flow condition was applied and results were compared via Particle Image Velocimetry (PIV) experimental results. The focus was to investigate the flow behavior within the region before the flare and very close to the exit of the swirler. This region contributes to a highly unsteady flow behavior and requires great attention to enhancing the flame stability in gas turbine combustor and swirl burners. The PVC formation within the central core flow is strongly related to the peaks of pressure or axial velocity spectrum and up to two distinct peaks at the swirler mouth could be observed. Here, spectra analysis in iso-thermal condition inside the swirler where the inner swirler dominates the flow, showed a higher potential of instabilities with three to four distinct peaks where moving forward to the exit of swirler the number of peaks is decreased. In addition to this, the central axis corresponds to no peaks of instabilities while further away in the radial direction, several peaks exist.

Keywords: axial counter rotating swirler, large eddy simulation (LES), precessing vortex core (PVC), power spectral density (PSD)

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Authors: Mina Samizadeh

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In the past few decades, there has been an explosion in the amount of available data produced from various sources with different topics. The availability of this enormous data necessitates us to adopt effective computational tools to explore the data. This leads to an intense growing interest in the research community to develop computational methods focused on processing this text data. A line of study focused on condensing the text so that we are able to get a higher level of understanding in a shorter time. The two important tasks to do this are keyword extraction and text summarization. In keyword extraction, we are interested in finding the key important words from a text. This makes us familiar with the general topic of a text. In text summarization, we are interested in producing a short-length text which includes important information about the document. The TextRank algorithm, an unsupervised learning method that is an extension of the PageRank (algorithm which is the base algorithm of Google search engine for searching pages and ranking them), has shown its efficacy in large-scale text mining, especially for text summarization and keyword extraction. This algorithm can automatically extract the important parts of a text (keywords or sentences) and declare them as a result. However, this algorithm neglects the semantic similarity between the different parts. In this work, we improved the results of the TextRank algorithm by incorporating the semantic similarity between parts of the text. Aside from keyword extraction and text summarization, we develop a topic clustering algorithm based on our framework, which can be used individually or as a part of generating the summary to overcome coverage problems.

Keywords: keyword extraction, n-gram extraction, text summarization, topic clustering, semantic analysis

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Authors: Belete B. Beyene, Ayenew M. Mihirteu, Misganaw T. Ayana, Amogne W. Yibeltal

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Modification of synthetic porphyrins is one of the promising strategies in an attempt to get molecules with desired properties and applications. Here in, we report synthesis, photophysical characterization and antibacterial activity of 5, 10, 15, 20-tetrakis-(4- methoxy carbonyl phenyl) porphyrin M(II); where M = Co, Fe, Ni, Zn. Metallation of the ligand was confirmed by using UV–Vis spectroscopy and ESI-Ms measurement, in which the number of Q bands in absorption spectra of the ligand decreased from four to one or two as a result of metal insertion to the porphyrin core. The antibacterial activity study of the complexes toward two Gram-positive (Staphylococcus aureus (S. aureus) and Streptococcus pyogenes (s. pyogenes)) and two Gram-negative (Escherichia coli (E. coli) and Klebsiella pneumoniae (K. pneumoniae)) bacteria by disc diffusion method showed a promising inhibitory activity. The complexes exhibited highest activities at highest concentration and were better than the activity of free base ligand, the salts, and blank solution. This could be explained on the basis of Overton's concept of cell permeability and Tweed's Chelation theory. An increased lipo-solubility enhances the penetration of the complexes into the lipid membrane and interferes with the normal activities of the bacteria. Our study, therefore, showed that the growth inhibitory effect of these metalloporphyrins is generally in order of ZnTPPCOOMe > NiTPPCOOMe > CoTPPCOOMe> FeTPPCOOMe, which may be attributed to the better lipophilicity and binding of the complex with the cellular components.

Keywords: porphyrins, metalloporphyrins, spectral property, antibacterial activity, synthesis

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Authors: Asli Beyler Çi̇ği̇l, Memet Vezi̇r Kahraman

Abstract:

Organic–inorganic hybrids have become an effective source of advanced materials because they combine the advantages of both the organic moiety such as flexibility, low dielectric constant, and processability, and inorganic moiety as rigidity, strength, durability, and thermal stability. By incorporating cross-linkable side chains, the hybrid materials can be made photosensitive and UV curable, which offers many advantages including low processing temperature, low equipment cost and compatibility. In this study, uv-curable organic-inorganic hybrid material, which was contained surface modified polyaniline particles (PANI), was prepared. PANI surface photografted with hydroxy ethyl methacrylate (HEMA) to produce hydroxyl groups. Hydroxyl functionalized PANI/HEMA was acrylated using isocyanato ethyl methacrylate (IEM) in order to improve the dispersion and interfacial interaction in composites. UV-curable formulation was prepared by mixing the surface modified PANI, polyethylene glycol diacrylate (PEGDA), trimethylolpropane triacrylate (TMPTA), hydrolized 3- methacryloxypropyltrimethoxysilane (hyd. MEMO) and photoinitiator. Chemical structure of nano-hybrid material was characterized by FTIR. FTIR spectra showed that the photografting of PANI was prepared successfully. Thermal properties of the nano-hybrid material were determined by thermogravimetric analysis (TGA). The morphology of the nano-hybrid material was performed by scanning electron microscopy (SEM).

Keywords: polyaniline, photograft, sol-gel, uv-curable polymer

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Authors: Xinyuan Zou, Qihui Tang, Shujian Wang, Yulin Huang, Jie Gui, Xiangping Liu, Gang Liu, Yanqiang Tao

Abstract:

Childhood trauma can have a long-lasting influence on individuals and contribute to mental disorders, including depression and anxiety. The current study aimed to explore the symptomatic and developmental patterns of depression, anxiety, and stress among adolescents who have suffered from childhood trauma. A total of 3,598 college students (female = 1,617 (44.94%), Mean Age = 19.68, SD Age = 1.35) in China completed the Childhood Trauma Questionnaire (CTQ) and the Depression, Anxiety, and Stress Scales (DASS-21), and 2,337 participants met the selection standard based on the cut-off scores of the CTQ. The symptomatic network and directed acyclic graph (DAG) network approaches were used. The results revealed that males reported experiencing significantly more physical abuse, physical neglect, emotional neglect, and sexual abuse compared to females. However, females scored significantly higher than males on all items of DASS-21, except for “Worthless”. No significant difference between the two genders was observed in the network structure and global strength. Meanwhile, among all participants, “Down-hearted” and “Agitated” appeared to be the most interconnected symptoms, the bridge symptoms in the symptom network, as well as the most vital symptoms in the DAG network. Apart from that, “No-relax” also served as the most prominent symptom in the DAG network. The results suggested that intervention targeted at assisting adolescents in developing more adaptive coping strategies with stress and regulating emotion could benefit the alleviation of comorbid depression, anxiety, and stress.

Keywords: symptom network, childhood trauma, depression, anxiety, stress

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Authors: W. Ketren, J. Wannapeera, Z. Heishun, A. Ryuichi, K. Toshiteru, M. Kouichi, O. Hideaki

Abstract:

Degradative solvent extraction is the method developed for biomass upgrading by dewatering and fractionation of biomass under the mild condition. However, the conversion mechanism of the degradative solvent extraction method has not been fully understood so far. The rice straw was treated in 1-methylnaphthalene (1-MN) at a different solvent-treatment temperature varied from 250 to 350 ^oC with the residence time for 60 min. The liquid membrane-Fourier Transform Infrared Spectroscopy (FTIR) technique is applied to study the processing mechanism in-depth without separation of the solvent. It has been found that the strength of the oxygen-hydrogen stretching  (3600-3100 cm^-1) decreased slightly with increasing temperature in the range of 300-350 ^oC. The decrease of the hydroxyl group in the solvent soluble suggested dehydration reaction taking place between 300 and 350 ^oC. FTIR spectra in the carbonyl stretching region (1800-1600 cm^-1) revealed the presence of esters groups, carboxylic acid and ketonic groups in the solvent-soluble of biomass. The carboxylic acid increased in the range of 200 to 250 ^oC and then decreased. The prevailing of aromatic groups showed that the aromatization took place during extraction at above 250 ^oC. From 300 to 350 ^oC, the carbonyl functional groups in the solvent-soluble noticeably decreased. The removal of the carboxylic acid and the decrease of esters into the form of carbon dioxide indicated that the decarboxylation reaction occurred during the extraction process.

Keywords: biomass waste, degradative solvent extraction, mechanism, upgrading

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Authors: Kumbharkhane Ashok

Abstract:

The time domain dielectric relaxation spectroscopy (TDRS) probes the interaction of a macroscopic sample with a time-dependent electrical field. The resulting complex permittivity spectrum, characterizes amplitude (voltage) and time scale of the charge-density fluctuations within the sample. These fluctuations may arise from the reorientation of the permanent dipole moments of individual molecules or from the rotation of dipolar moieties in flexible molecules, like polymers. The time scale of these fluctuations depends on the sample and its relative relaxation mechanism. Relaxation times range from some picoseconds in low viscosity liquids to hours in glasses, Therefore the DRS technique covers an extensive dynamical process, its corresponding frequency range from 10-4 Hz to 1012 Hz. This inherent ability to monitor the cooperative motion of molecular ensemble distinguishes dielectric relaxation from methods like NMR or Raman spectroscopy which yield information on the motions of individual molecules. An experimental set up for Time Domain Reflectometry (TDR) technique from 10 MHz to 30 GHz has been developed for the aqueous solutions. This technique has been very simple and covers a wide band of frequencies in the single measurement. Dielectric Relaxation Spectroscopy is especially sensitive to intermolecular interactions. The complex permittivity spectra of aqueous solutions have been fitted using Cole-Davidson (CD) model to determine static dielectric constants and relaxation times for entire concentrations. The heterogeneous molecular interactions in aqueous solutions have been discussed through Kirkwood correlation factor and excess properties.

Keywords: liquid, aqueous solutions, time domain reflectometry

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Authors: Haleh Rezaei Zanjirabadi, Fatemeh Saberi, Bahman Rahimzadeh, Fariborz Masoudi, Mohammad Rahgosha

Abstract:

In this study, apatite minerals from the iron-phosphate deposit of Yazd have been investigated within the microcontinent zone of Iran in the Zagros structural zone. The geological units in the Esfordi area belong to the pre-Cambrian to lower-Cambrian age, consisting of a succession of carbonate rocks (dolomite), shale, tuff, sandstone, and volcanic rocks. In addition to the mentioned sedimentary and volcanic rocks, the granitoid mass of Bahabad, which is the largest intrusive mass in the region, has intruded into the eastern part of this series and has caused its metamorphism and alteration. After collecting the available data, various samples of Esfordi’s apatite were prepared, and their mineralogy and crystallography were investigated using laboratory methods such as petrographic microscopy, Raman spectroscopy, EDS, and SEM. In non-destructive Raman spectroscopy, the molecular structure of apatite minerals was revealed in four distinct spectral ranges. Initially, the spectra of phosphate and aluminum bonds with O2HO, OH, were observed, followed by the identification of Cl, OH, Al, Na, Ca and hydroxyl units depending on the type of apatite mineral family. In SEM analysis, based on various shapes and different phases of apatites, their constituent major elements were identified through EDS, indicating that the samples from the Esfordi mining area exhibit a dense and coherent texture with smooth surfaces. Based on the elemental analysis results by EDS, the apatites in the Esfordi area are classified into the calcic apatite group.

Keywords: petrology, apatite, Esfordi, EDS, SEM, Raman spectroscopy

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Authors: Tiah Rachmatiah, Subaryanti

Abstract:

Plants of Lauraceae family are known to contain many chemical compounds which have potential bioactivity such as alkaloids, flavonoids, lactones, terpenes, etc. Actinodaphne macrophylla and Nectandra angustifolia are two species from Lauraceae. A previous study on the crude alkaloidal extract from the bark of Act. macrophylla and n-hexane extract from the bark of N. angustifolia showed antiplasmodial activity against Plasmodium falciparum. The study was continued to find antiplasmodial active compounds from the two extracts. The materials were obtained from Bogor Botanical Garden, West Java, Indonesia. Crude alkaloidal extract of Act. macrophylla was prepared by maceration in dichloromethane after moistened with NH4OH 25% and n-hexane extract of N. angustifolia was prepared by maceration in n-hexane. A major compound was isolated by column chromatography using silica gel and a mixture of CH2Cl2 and methanol as a gradient solvent system for the alkaloidal extract and mixture of n-hexane and ethyl acetate for n-hexane extract. Fine white needle crystals were obtained from the alkaloidal extract and rod crystals from n-hexane extract. Molecular structure of the compounds was determined by analysis of spectra of NMR, IR, MS and compared by references. In vitro bioactivity test of the compound was performed against Plasmodium falciparum. The results showed that the bark of Act. macrophylla contained an aporphine alkaloid, actinodaphnine, that had activity against P. falciparum with IC50 value of 0.095 µg/mL and the bark of N. angustifolia contained a lignan compound, sesamine, with IC50 of 0.122 µg/mL.

Keywords: actinodaphne macrophylla, alkaloid, antiplasmodial, lauraceae, lignan, nectandra angustifolia

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Authors: J. Subbalakshmi, G. Dhruvasamhith, S. M. Hussain

Abstract:

Polyaniline (PANI) is one of the most extensively studied material among the conducting polymers due to its simple synthesis by chemical and electrochemical routes. PANIs have advantages of chemical stability and high conductivity making their commercial applications quite attractive. However, to our knowledge, very little work has been reported on the tensile strength properties of templated PANIs processed with polyvinyl alcohol and also, detailed study has not been carried out. We have investigated the effect of small molecule and polymers as templates on PANI. Stable aqueous colloidal suspensions of trisodium citrate (TSC), poly(ethylenedioxythiophene)-polystyrene sulfonate (PEDOT-PSS), and polyethylene glycol (PEG) templated PANIs were prepared through chemical synthesis, processed with polyvinyl alcohol (PVA) and were fabricated into films by solution casting. Absorption and infra-red spectra were studied to gain insight into the possible molecular interactions. Surface morphology was studied through scanning electron microscope and optical microscope. Interestingly, tensile testing studies revealed least strain for pure PVA when compared to the blends of templated PANI. Furthermore, among the blends, TSC templated PANI possessed maximum elasticity. The ultimate tensile strength for PVA processed, PEG-templated PANI was found to be five times more than other blends considered in this study. We establish structure–property correlation with morphology, spectral characterization and tensile testing studies.

Keywords: surface morphology, processed films, polyvinyl alcohol, templated polyanilines, tensile testing

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Authors: Gustavo G. Shimamoto, Matthieu Tubino

Abstract:

The characterization and the quality of biodiesel samples are checked by determining several parameters. Considering a large number of analysis to be performed, as well as the disadvantages of the use of toxic solvents and waste generation, multivariate calibration is suggested to reduce the number of tests. In this work, hydrogen nuclear magnetic resonance (1H NMR) spectra were used to build multivariate models, from partial least squares (PLS) regression, in order to determine simultaneously six important characterizing and/or quality parameters of biodiesels: density at 20 ºC, kinematic viscosity at 40 ºC, iodine value, acid number, oxidative stability, and water content. Biodiesels from twelve different oils sources were used in this study: babassu, brown flaxseed, canola, corn, cottonseed, macauba almond, microalgae, palm kernel, residual frying, sesame, soybean, and sunflower. 1H NMR reflects the structures of the compounds present in biodiesel samples and showed suitable correlations with the six parameters. The PLS models were constructed with latent variables between 5 and 7, the obtained values of r(cal) and r(val) were greater than 0.994 and 0.989, respectively. In addition, the models were considered suitable to predict all the six parameters for external samples, taking into account the analytical speed to perform it. Thus, the alliance between 1H NMR and PLS showed to be appropriate to characterize and evaluate the quality of biodiesels, reducing significantly analysis time, the consumption of reagents/solvents, and waste generation. Therefore, the proposed methods can be considered to adhere to the principles of green chemistry.

Keywords: biodiesel, multivariate calibration, nuclear magnetic resonance, quality parameters

Procedia PDF Downloads 539