Search results for: magnetic compounds
1265 Fluorination Renders the Wood Surface Hydrophobic without Any Loos of Physical and Mechanical Properties
Authors: Martial Pouzet, Marc Dubois, Karine Charlet, Alexis Béakou
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The availability, the ecologic and economic characteristics of wood are advantages which explain the very wide scope of applications of this material, in several domains such as paper industry, furniture, carpentry and building. However, wood is a hygroscopic material highly sensitive to ambient humidity and temperature. The swelling and the shrinking caused by water absorption and desorption cycles lead to crack and deformation in the wood volume, making it incompatible for such applications. In this study, dynamic fluorination using F2 gas was applied to wood samples (douglas and silver fir species) to decrease their hydrophilic character. The covalent grafting of fluorine atoms onto wood surface through a conversion of C-OH group into C-F was validated by Fourier-Transform infrared spectroscopy and 19F solid state Nuclear Magnetic Resonance. It revealed that the wood, which is initially hydrophilic, acquired a hydrophobic character comparable to that of the Teflon, thanks to fluorination. A good durability of this treatment was also determined by aging tests under ambient atmosphere and under UV irradiation. Moreover, this treatment allowed obtaining hydrophobic character without major structural (morphology, density and colour) or mechanical changes. The maintaining of these properties after fluorination, which requires neither toxic solvent nor heating, appears as a remarkable advantage over other more traditional physical and chemical wood treatments.Keywords: cellulose, spectroscopy, surface treatment, water absorption
Procedia PDF Downloads 2021264 Nonlinear Triad Interactions in Magnetohydrodynamic Plasma Turbulence
Authors: Yasser Rammah, Wolf-Christian Mueller
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Nonlinear triad interactions in incompressible three-dimensional magnetohydrodynamic (3D-MHD) turbulence are studied by analyzing data from high-resolution direct numerical simulations of decaying isotropic (5123 grid points) and forced anisotropic (10242 x256 grid points) turbulence. An accurate numerical approach toward analyzing nonlinear turbulent energy transfer function and triad interactions is presented. It involves the direct numerical examination of every wavenumber triad that is associated with the nonlinear terms in the differential equations of MHD in the inertial range of turbulence. The technique allows us to compute the spectral energy transfer and energy fluxes, as well as the spectral locality property of energy transfer function. To this end, the geometrical shape of each underlying wavenumber triad that contributes to the statistical transfer density function is examined to infer the locality of the energy transfer. Results show that the total energy transfer is local via nonlocal triad interactions in decaying macroscopically isotropic MHD turbulence. In anisotropic MHD, turbulence subject to a strong mean magnetic field the nonlinear transfer is generally weaker and exhibits a moderate increase of nonlocality in both perpendicular and parallel directions compared to the isotropic case. These results support the recent mathematical findings, which also claim the locality of nonlinear energy transfer in MHD turbulence.Keywords: magnetohydrodynamic (MHD) turbulence, transfer density function, locality function, direct numerical simulation (DNS)
Procedia PDF Downloads 3851263 Phenolic Compounds, Antiradical Activity, and Antioxidant Efficacy of Satureja hortensisl - Extracts in Vegetable Oil Protection
Authors: Abolfazl Kamkar
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Vegetable oils and fats are recognized as important components of our diet. They provide essential fatty acids, which are precursors of important hormones and control many physiological factors such as blood pressure, cholesterol level, and the reproductive system.Vegetable oils with higher contents of unsaturated fatty acids, especially polyunsaturated fatty acids (PUFAs) are more susceptible to oxidation.Protective effects of Sature jahortensis(SE) extracts in stabilizing soybean oil at different concentrations (200 and 400 ppm) were tested. Results showed that plant extracts could significantly (P< 0.05) lower the peroxide value and thiobarbituric acid value of oil during storage at 60 oC. The IC50 values for methanol and ethanol extracts were 31.5 ± 0.7 and 37.00 ± 0 µg/ml, respectively. In the β- carotene/linoleic acid system, methanol and ethanol extracts exhibited 87.5 ± 1.41% and 74.0 ±2.25 % inhibition against linoleic acid oxidation. The total phenolic and flavonoid contents of methanol and ethanol extracts were (101.58 ± 0. 26m g/ g) and (96.00 ± 0.027 mg/ g), (44.91 ± 0.14 m g/ g) and (14.30 ± 0.12 mg/ g) expressed in Gallic acid and Quercetin equivalents, respectively.These findings suggest that Satureja extracts may have potential application as natural antioxidants in the edible oil and food industry.Keywords: satureja hortensis, antioxidant activity, oxidative stability, vegetable oil, extract
Procedia PDF Downloads 3731262 Emotional Intelligence in the Modern World: A Quantitative and Qualitative Study of the UMCS Students
Authors: Anna Dabrowska
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Taking Daniel Goleman’s (1994) belief that success in life depends on IQ in 20% and in 80% on emotional intelligence, and that it is worth considering emotional intelligence as an important factor in human performance and development potential, the aim of the paper is to explore the range of emotions experienced by university students who represent Society 5.0. This quantitative and qualitative study is meant to explore not only the list of the most and least experienced emotions by the students, but also the main reasons behind these feelings. The database of the study consists of 115 respondents out of 129 students of the 1st and 5th year of Applied Linguistics at Maria Curie-Skłodowska University, which constitutes 89% of those being surveyed. The data is extracted from the anonymous questionnaire, which comprises young people’s answers and discourse concerning the causes of their most experienced emotions. Following Robert Plutchik’s theory of eight primary emotions, i.e. anger, fear, sadness, disgust, surprise, anticipation, trust, and joy, we adopt his argument for the primacy of these emotions by showing each to be the trigger of behaviour with high survival value. In fact, all other emotions are mixed or derivative states; that is, they occur as combinations, mixtures, or compounds of the primary emotions. Accordingly, the eight primary emotions, and their mixed states, are checked in the study on the students.Keywords: emotions, intelligence, students, discourse study, emotional intelligence
Procedia PDF Downloads 411261 Characterization and Detection of Cadmium Ion Using Modification Calixarene with Multiwalled Carbon Nanotubes
Authors: Amira Shakila Razali, Faridah Lisa Supian, Muhammad Mat Salleh, Suriani Abu Bakar
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Water contamination by toxic compound is one of the serious environmental problems today. These toxic compounds mostly originated from industrial effluents, agriculture, natural sources and human waste. These study are focused on modification of multiwalled carbon nanotube (MWCNTs) with nanoparticle of calixarene and explore the possibility of using this nanocomposites for the remediation of cadmium in water. The nanocomposites were prepared by dissolving calixarene in chloroform solution as solvent, followed by additional multiwalled carbon nanotube (MWCNTs) then sonication process for 3 hour and fabricated the nanocomposites on substrate by spin coating method. Finally, the nanocomposites were tested on cadmium ion (10 mg/ml). The morphology of nanocomposites was investigated by FESEM showing the formation of calixarene on the outer walls of carbon nanotube and cadmium ion also clearly seen from the micrograph. This formation was supported by using energy dispersive x-ray (EDX). The presence of cadmium ions in the films, leads to some changes in the surface potential and Fourier Transform Infrared spectroscopy (FTIR).This nanocomposites have potential for development of sensor for pollutant monitoring and nanoelectronics devices applicationsKeywords: calixarene, multiwalled carbon nanotubes, cadmium, surface potential
Procedia PDF Downloads 4911260 Synthesis and Properties of Poly(N-(sulfophenyl)aniline) Nanoflowers and Poly(N-(sulfophenyl)aniline) Nanofibers/Titanium dioxide Nanoparticles by Solid Phase Mechanochemical and Their Application in Hybrid Solar Cell
Authors: Mazaher Yarmohamadi-Vasel, Ali Reza Modarresi-Alama, Sahar Shabzendedara
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Purpose/Objectives: The first purpose was synthesize Poly(N-(sulfophenyl)aniline) nanoflowers (PSANFLs) and Poly(N-(sulfophenyl)aniline) nanofibers/titanium dioxide nanoparticles ((PSANFs/TiO2NPs) by a solid-state mechano-chemical reaction and template-free method and use them in hybrid solar cell. Also, our second aim was to increase the solubility and the processability of conjugated nanomaterials in water through polar functionalized materials. poly[N-(4-sulfophenyl)aniline] is easily soluble in water because of the presence of polar groups of sulfonic acid in the polymer chain. Materials/Methods: Iron (III) chloride hexahydrate (FeCl3∙6H2O) were bought from Merck Millipore Company. Titanium oxide nanoparticles (TiO2, <20 nm, anatase) and Sodium diphenylamine-4-sulfonate (99%) were bought from Sigma-Aldrich Company. Titanium dioxide nanoparticles paste (PST-20T) was prepared from Sharifsolar Co. Conductive glasses coated with indium tin oxide (ITO) were bought from Xinyan Technology Co (China). For the first time we used the solid-state mechano-chemical reaction and template-free method to synthesize Poly(N-(sulfophenyl)aniline) nanoflowers. Moreover, for the first time we used the same technique to synthesize nanocomposite of Poly(N-(sulfophenyl)aniline) nanofibers and titanium dioxide nanoparticles (PSANFs/TiO2NPs) also for the first time this nanocomposite was synthesized. Examining the results of electrochemical calculations energy gap obtained by CV curves and UV–vis spectra demonstrate that PSANFs/TiO2NPs nanocomposite is a p-n type material that can be used in photovoltaic cells. Doctor blade method was used to creat films for three kinds of hybrid solar cells in terms of different patterns like ITO│TiO2NPs│Semiconductor sample│Al. In the following, hybrid photovoltaic cells in bilayer and bulk heterojunction structures were fabricated as ITO│TiO2NPs│PSANFLs│Al and ITO│TiO2NPs│PSANFs /TiO2NPs│Al, respectively. Fourier-transform infrared spectra, field emission scanning electron microscopy (FE-SEM), ultraviolet-visible spectra, cyclic voltammetry (CV) and electrical conductivity were the analysis that used to characterize the synthesized samples. Results and Conclusions: FE-SEM images clearly demonstrate that the morphology of the synthesized samples are nanostructured (nanoflowers and nanofibers). Electrochemical calculations of band gap from CV curves demonstrated that the forbidden band gap of the PSANFLs and PSANFs/TiO2NPs nanocomposite are 2.95 and 2.23 eV, respectively. I–V characteristics of hybrid solar cells and their power conversion efficiency (PCE) under 100 mWcm−2 irradiation (AM 1.5 global conditions) were measured that The PCE of the samples were 0.30 and 0.62%, respectively. At the end, all the results of solar cell analysis were discussed. To sum up, PSANFLs and PSANFLs/TiO2NPs were successfully synthesized by an affordable and straightforward mechanochemical reaction in solid-state under the green condition. The solubility and processability of the synthesized compounds have been improved compared to the previous work. We successfully fabricated hybrid photovoltaic cells of synthesized semiconductor nanostructured polymers and TiO2NPs as different architectures. We believe that the synthesized compounds can open inventive pathways for the development of other Poly(N-(sulfophenyl)aniline based hybrid materials (nanocomposites) proper for preparing new generation solar cells.Keywords: mechanochemical synthesis, PSANFLs, PSANFs/TiO2NPs, solar cell
Procedia PDF Downloads 671259 Integrating Non-Psychoactive Phytocannabinoids and Their Cyclodextrin Inclusion Complexes into the Treatment of Glioblastoma
Authors: Kyriaki Hatziagapiou, Konstantinos Bethanis, Olti Nikola, Elias Christoforides, Eleni Koniari, Eleni Kakouri, George Lambrou, Christina Kanaka-Gantenbein
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Glioblastoma multiforme (GBM) remains a serious health challenge, as current therapeutic modalities continue to yield unsatisfactory results, with the average survival rarely exceeding 1-2 years. Natural compounds still provide some of the most promising approaches for discovering new drugs. The non-psychotropic cannabidiol (CBD) deriving from Cannabis sativa L. provides such promise. CBD is endowed with anticancer, antioxidant, and genoprotective properties as established in vitro and in in vivo experiments. CBD’s selectivity towards cancer cells and its safe profile suggest its usage in cancer therapies. However, the bioavailability of oral CBD is low due to poor aqueous solubility, erratic gastrointestinal absorption, and significant first-pass metabolism, hampering its therapeutic potential and resulting in a variable pharmacokinetic profile. In this context, CBD can take great advantage of nanomedicine-based formulation strategies. Cyclodextrins (CDs) are cyclic oligosaccharides used in the pharmaceutical industry to incorporate apolar molecules inside their hydrophobic cavity, increasing their stability, water solubility, and bioavailability or decreasing their side effects. CBD-inclusion complexes with CDs could be a good strategy to improve its properties, like solubility and stability to harness its full therapeutic potential. The current research aims to study the potential cytotoxic effect of CBD and CBD-CDs complexes CBD-RMβCD (randomly methylated β-cyclodextrin) and CBD-HPβCD (hydroxypropyl-b-CD) on the A172 glioblastoma cell line. CBD is diluted in 10% DMSO, and CBD/CDs solutions are prepared by mixing solid CBD, solid CDs, and dH2O. For the biological assays, A172 cells are incubated at a range of concentrations of CBD, CBD-RMβCD and CBD-HPβCD, RMβCD, and HPβCD (0,03125-4 mg/ml) at 24, 48, and 72 hours. Analysis of cell viability after incubation with the compounds is performed with Alamar Blue viability assay. CBD’s dilution to DMSO 10% was inadequate, as crystals are observed; thus cytotoxicity experiments are not assessed. CBD’s solubility is enhanced in the presence of both CDs. CBD/CDs exert significant cytotoxicity in a dose and time-dependent manner (p < 0.005 for exposed cells to any concentration at 48, 72, and 96 hours versus cells not exposed); as their concentration and time of exposure increases, the reduction of resazurin to resofurin decreases, indicating a reduction in cell viability. The cytotoxic effect is more pronounced in cells exposed to CBD-HPβCD for all concentrations and time-points. RMβCD and HPβCD at the highest concentration of 4 mg/ml also exerted antitumor action per se since manifesting cell growth inhibition. The results of our study could afford the basis of research regarding the use of natural products and their inclusion complexes as anticancer agents and the shift to targeted therapy with higher efficacy and limited toxicity. Acknowledgments: The research is partly funded by ΙΚΥ (State Scholarships Foundation) – Post-doc Scholarships-Partnership Agreement 2014-2020.Keywords: cannabidiol, cyclodextrins, glioblastoma, hydroxypropyl-b-Cyclodextrin, randomly-methylated-β-cyclodextrin
Procedia PDF Downloads 1811258 A Two-Step, Temperature-Staged, Direct Coal Liquefaction Process
Authors: Reyna Singh, David Lokhat, Milan Carsky
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The world crude oil demand is projected to rise to 108.5 million bbl/d by the year 2035. With reserves estimated at 869 billion tonnes worldwide, coal is an abundant resource. This work was aimed at producing a high value hydrocarbon liquid product from the Direct Coal Liquefaction (DCL) process at, comparatively, mild operating conditions. Via hydrogenation, the temperature-staged approach was investigated. In a two reactor lab-scale pilot plant facility, the objectives included maximising thermal dissolution of the coal in the presence of a hydrogen donor solvent in the first stage, subsequently promoting hydrogen saturation and hydrodesulphurization (HDS) performance in the second. The feed slurry consisted of high grade, pulverized bituminous coal on a moisture-free basis with a size fraction of < 100μm; and Tetralin mixed in 2:1 and 3:1 solvent/coal ratios. Magnetite (Fe3O4) at 0.25wt% of the dry coal feed was added for the catalysed runs. For both stages, hydrogen gas was used to maintain a system pressure of 100barg. In the first stage, temperatures of 250℃ and 300℃, reaction times of 30 and 60 minutes were investigated in an agitated batch reactor. The first stage liquid product was pumped into the second stage vertical reactor, which was designed to counter-currently contact the hydrogen rich gas stream and incoming liquid flow in the fixed catalyst bed. Two commercial hydrotreating catalysts; Cobalt-Molybdenum (CoMo) and Nickel-Molybdenum (NiMo); were compared in terms of their conversion, selectivity and HDS performance at temperatures 50℃ higher than the respective first stage tests. The catalysts were activated at 300°C with a hydrogen flowrate of approximately 10 ml/min prior to the testing. A gas-liquid separator at the outlet of the reactor ensured that the gas was exhausted to the online VARIOplus gas analyser. The liquid was collected and sampled for analysis using Gas Chromatography-Mass Spectrometry (GC-MS). Internal standard quantification methods for the sulphur content, the BTX (benzene, toluene, and xylene) and alkene quality; alkanes and polycyclic aromatic hydrocarbon (PAH) compounds in the liquid products were guided by ASTM standards of practice for hydrocarbon analysis. In the first stage, using a 2:1 solvent/coal ratio, an increased coal to liquid conversion was favoured by a lower operating temperature of 250℃, 60 minutes and a system catalysed by magnetite. Tetralin functioned effectively as the hydrogen donor solvent. A 3:1 ratio favoured increased concentrations of the long chain alkanes undecane and dodecane, unsaturated alkenes octene and nonene and PAH compounds such as indene. The second stage product distribution showed an increase in the BTX quality of the liquid product, branched chain alkanes and a reduction in the sulphur concentration. As an HDS performer and selectivity to the production of long and branched chain alkanes, NiMo performed better than CoMo. CoMo is selective to a higher concentration of cyclohexane. For 16 days on stream each, NiMo had a higher activity than CoMo. The potential to cover the demand for low–sulphur, crude diesel and solvents from the production of high value hydrocarbon liquid in the said process, is thus demonstrated.Keywords: catalyst, coal, liquefaction, temperature-staged
Procedia PDF Downloads 6481257 Fabrication and Characterization of Glass Nanofibers through Electrospinning of Silica Sol-Gel along with in situ Synthesis of Ag Nanoparticles
Authors: Mahsa Kangazian Kangazi, Ali Akbar Ghareh Aghaji, Majid Montazer
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Nowadays, silica nanofibers are highly regarded among the inorganic nanofibers due to the high reactivity and availability of silicon compounds in nature. Sol-gel process is required for electrospinning of silica nanofibers in which a metal alkoxide is hydrolyzed, and the viscosity is increased. In this study, silica nanofibers containing silver nanoparticles were synthesized and electrospun from a mixture of silica sol with an easy spinnable polymer (PVA) as an additive. The silica sol contains tetraethyl orthosilicate (TEOS), silver nitrate, distilled water, nitric acid, and ethanol. Nanofibers were formed through electrospinning setup. The nanofibers were calcinated to remove the solvent and additive polymer. Consequently, pure silica nanofibers were produced. FTIR analysis indicated entire removal of polyvinyl alcohol from the structure and formation of silan groups. The presence of silver, silica and oxygen was confirmed by EDX. Also, XRD patterns revealed the presence of silver nanoparticles with a mean crystal size of 18 nm. FESEM images showed that adding silver nitrate into the sol-gel, resulted in lower nanofibers diameter from 286 to 136 nm. Furthermore, the electrospun nanofibers were more resistance in acidic media than alkaline media.Keywords: in situ synthesis of silver nanoparticles, silica nanofibers, sol-gel, tetraethyl orthosilicate
Procedia PDF Downloads 1791256 Achievement of High L-Cysteine Yield from Enzymatic Conversion Using Eutectic Mixtures of the Substrate ATC
Authors: Deokyeong Choe, Sung Hun Youn, Younggon Kim, Chul Soo Shin
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L-Cysteine, a sulfur-containing amino acid, has been often used in the pharmaceutical, cosmetic, food, and feed additive industries. This amino acid has been usually produced by acid-hydrolysis of human hair and poultry feathers. There are many problems, such as avoidance for use of animal hair, low yields, and formation of harmful waste material. As an alternative, the enzymatic conversion of D, L-2-amino-Δ2-thiazoline-4-carboxylic acid (ATC) to L-cysteine has been developed as an environmental-friendly method. However, the substrate solubility was too low to be used in industry. In this study, high concentrations of eutectic substrate solutions were prepared to solve the problem. Eutectic melting occurred at 39°C after mixing ATC and malonic acid at a molar ratio of 1:1. The characteristics of eutectic mixtures were analyzed by FE-SEM, EDS mapping, and XPS. However, since sorbitol, MnSO4, and NaOH should be added as supplements to the substrate mixture for the activation and stabilization of the enzyme, strategies for sequential addition of total five compounds, ATC, malonic acid, sorbitol, MnSO4, and NaOH were established. As a result, eutectic substrate mixtures of 670 mM ATC were successfully formulated. After 6 h of enzymatic reaction, 550 mM L-cysteine was made.Keywords: D, L-2-amino-Δ2-thiazoline-4-carboxylicacid, enzymatic conversion, eutectic solution, l-cysteine
Procedia PDF Downloads 4241255 Bounds on the Laplacian Vertex PI Energy
Authors: Ezgi Kaya, A. Dilek Maden
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A topological index is a number related to graph which is invariant under graph isomorphism. In theoretical chemistry, molecular structure descriptors (also called topological indices) are used for modeling physicochemical, pharmacologic, toxicologic, biological and other properties of chemical compounds. Let G be a graph with n vertices and m edges. For a given edge uv, the quantity nu(e) denotes the number of vertices closer to u than v, the quantity nv(e) is defined analogously. The vertex PI index defined as the sum of the nu(e) and nv(e). Here the sum is taken over all edges of G. The energy of a graph is defined as the sum of the eigenvalues of adjacency matrix of G and the Laplacian energy of a graph is defined as the sum of the absolute value of difference of laplacian eigenvalues and average degree of G. In theoretical chemistry, the π-electron energy of a conjugated carbon molecule, computed using the Hückel theory, coincides with the energy. Hence results on graph energy assume special significance. The Laplacian matrix of a graph G weighted by the vertex PI weighting is the Laplacian vertex PI matrix and the Laplacian vertex PI eigenvalues of a connected graph G are the eigenvalues of its Laplacian vertex PI matrix. In this study, Laplacian vertex PI energy of a graph is defined of G. We also give some bounds for the Laplacian vertex PI energy of graphs in terms of vertex PI index, the sum of the squares of entries in the Laplacian vertex PI matrix and the absolute value of the determinant of the Laplacian vertex PI matrix.Keywords: energy, Laplacian energy, laplacian vertex PI eigenvalues, Laplacian vertex PI energy, vertex PI index
Procedia PDF Downloads 2451254 Effect of Particle Size on Sintering Characteristics of Injection Molded 316L Powder
Authors: H. Özkan Gülsoy, Antonyraj Arockiasamy
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The application of powder injection molding technology for the fabrication of metallic and non-metallic components is of growing interest as the process considerably saves time and cost. Utilizing this fabrication method, full dense components are being prepared in various sizes. In this work, our effort is focused to study the densification behavior of the parts made using different size 316L stainless steel powders. The metal powders were admixed with an adequate amount of polymeric compounds and molded as standard tensile bars. Solvent and thermal debinding was carried out followed by sintering in ultra pure hydrogen atmosphere based on the differential scanning calorimetry (DSC) cycle. Mechanical property evaluation and microstructural characterization of the sintered specimens was performed using universal Instron tensile testing machine, Vicker’s microhardness tester, optical (OM) and scanning electron microscope (SEM), energy dispersive spectroscopy (EDS), and X-ray diffraction were used. The results are compared and analyzed to predict the strength and weakness of the test conditions.Keywords: powder injection molding, sintering, particle size, stainless steels
Procedia PDF Downloads 3651253 Antioxidant Characteristics of Serbian Conifers
Authors: Dubravka Štajner, Boris M. Popović, Saša Orlović, Ružica Ždero, Milan Popović, Aleksandra Popović
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Many plants possess antioxidant ingredients that provides efficacy by additive or synergistic activities. Present article highlights an antioxidant capacity of Serbian conifer plants. Antioxidant activities of the crude extracts were assessed using different assays. In this study, quantities of phenolic compounds (total phenols, flavonoids, tannins and proanthocyanidins), contents of photosynthetic pigments (chlorophyll a and b and carotenoids), soluble proteins and proline were examined. MDA quantities and ability of extracts to remove reactive nitrogen and oxygen species (RNOS) were also investigated. Furthermore, antioxidant activities of extracts against DPPH∙, ferric reducing antioxidant power, permanganate reducing antioxidant capacity were also determined. According to almost all used assays, antioxidant and scavenging capacities of silver fir (Abies alba Mill.), and Douglas fir (Pseudotsuga menziesii) were superior compared to spruce. Presented results implicated that leaves of Douglas fir and silver fir possessed outstanding antioxidant characteristics that could diminish damage caused by oxygen radicals which are responsible for many of the bodily changes and susceptibility to different diseases.Keywords: conifers, antioxidant activity, reducing power, lipid peroxidation
Procedia PDF Downloads 3481252 Anti-cancer Activity of Cassava Leaves (Manihot esculenta Crantz.) Against Colon Cancer (WiDr) Cells in vitro
Authors: Fatma Zuhrotun Nisa, Aprilina Ratriany, Agus Wijanarka
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Background: Cassava leaves are widely used by the people of Indonesia as a vegetable and treat various diseases, including anticancer believed as food. However, not much research on the anticancer activity of cassava leaves, especially in colon cancer. Objectives: the aim of this study is to investigate anti-cancer activity of cassava leaves (Manihot esculanta C.) against colon cancer (WiDr) cells in vitro. Methods: effect of crude aqueous extract of leaves of cassava and cassava leaves boiled tested in colon cancer cells widr. Determination of Anticancer uses the MTT method with parameters such as the percentage of deaths. Results: raw cassava leaf water extract gave IC50 of 63.1 mg / ml. While the water extract of boiled cassava leaves gave IC50 of 79.4 mg/ml. However, there is no difference anticancer activity of raw cassava leaves or cancer (p> 0.05). Conclusion: Cassava leaves contain a variety of compounds that have previously been reported to have anticancer activity. Linamarin, β-carotene, vitamin C, and fiber were thought to affect the IC50 cassava leaf extract against colon cancer cells WiDr.Keywords: boiled cassava leaves, cassava leaves raw, anticancer activity, colon cancer, IC50
Procedia PDF Downloads 5511251 In vitro Disaggregation and Dissolution of Four IR Lamotrigine Solid Dosage Forms
Authors: Ilaria Manca, Ilaria Manca, Francesca Pettinau, Ignazia Mocci, Elisabetta M. Usai, Barbara Pittau
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Lamotrigine is a phenyltriazine used in the treatment of epilepsy and bipolar disorder type I. The purpose of this study was to test and compare various solid forms of immediate release (IR) lamotrigine products, at different strenghts, in order to study their disaggregation and dissolution behavior. IR products are designed to release their active substance promptly after administration. Concentration of hydrochloric acid in gastric juice is about 0.1-0.001 M, so FDA (Food and Drug Administration) recommends, for lamotrigine regular tablets, dissolution tests in HCl 0.1 M.Toinvestigate the pH dependency of drug release in the entire gastrointestinal tract, we worked at two additional media with different pH values (4.5 and 6.8), that reflect conditions in it. To afford acceptable dissolution rates, tablets must disintegrate. Disaggregation of constituent particles increases the surface area and substantially increases the dissolution rate. For this reason availability of an active substance from tablets depends on its ability to disintegrate fast in dissolution media. pH of gastrointestinal fluid affects drug absorption by conditioning its solubility and dissolution, but also tablet disintegration may be influenced by it. To obtain information about the quantitative relationship between different mixture components, Nuclear Magnetic Resonance (NMR) spectroscopy was used. We also investigate tablet hardness. The investigation carried out confirms pH 1.2 as the ideal environment for the immediate availability of the active substance.Keywords: dissolution, disaggregation, Lamotrigine, bioequivalence
Procedia PDF Downloads 4531250 Recovery of Essential Oil from Zingiber Officinale Var. Bentong Using Ultrasound Assisted-Supercritical Carbon Dioxide Extraction
Authors: Norhidayah Suleiman, Afza Zulfaka
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Zingiber officinale var. Bentong has been identified as the source of high added value compound specifically gingerol-related compounds. The extraction of the high-value compound using conventional method resulted in low yield and time consumption. Hence, the motivation for this work is to investigate the effect of the extraction technique on the essential oil from Zingiber officinale var. Bentong rhizome for commercialization purpose in many industries namely, functional food, pharmaceutical, and cosmeceutical. The investigation begins with a pre-treatment using ultrasound assisted in order to enhance the recovery of essential oil. It was conducted at a fixed frequency (20 kHz) of ultrasound with various time (10, 20, 40 min). The extraction using supercritical carbon dioxide (scCO2) were carried out afterward at a specific condition of temperature (50 °C) and pressure (30 MPa). scCO2 extraction seems to be a promising sustainable green method for the extraction of essential oil due to the benefits that CO2 possesses. The expected results demonstrated the ultrasound-assisted-scCO2 produces a higher yield of essential oil compared to solely scCO2 extraction. This research will provide important features for its application in food supplements or phytochemical preparations.Keywords: essential oil, scCO2, ultrasound assisted, Zingiber officinale Var. Bentong
Procedia PDF Downloads 1331249 The Influence of a Vertical Rotation on the Fluid Dynamics of Compositional Plumes
Authors: Khaled Suleiman Mohammed Al-Mashrafi
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A compositional plume is a fluid flow in a directional channel of finite width in another fluid of different material composition. The study of the dynamics of compositional plumes plays an essential role in many real-life applications like industrial applications (e.g., iron casting), environmental applications (e.g., salt fingers and sea ice), and geophysical applications (e.g., solidification at the inner core boundary (ICB) of the Earth, and mantle plumes). The dynamics of compositional plumes have been investigated experimentally and theoretically. The experimental works observed that the plume flow seems to be stable, although some experiments showed that it can be unstable. At the same time, the theoretical investigations showed that the plume flow is unstable. This is found to be true even if the plume is subject to rotation or/and in the presence of a magnetic field and even if another plume of different composition is also present. It is noticeable that all the theoretical studies on the dynamics of compositional plumes are conducted in unbounded domains. The present work is to investigate theoretically the influence of vertical walls (boundaries) on the dynamics of compositional plumes in the absence/presence of a rotation field. The mathematical model of the dynamics of compositional plumes used the equations of continuity, motion, heat, concentration of light material, and state. It is found that the presence of boundaries has a strong influence on the basic state solution as well as the stability of the plume, particularly when the plume is close to the boundary, but the compositional plume remains unstable.Keywords: compositional plumes, stability, bounded domain, vertical boundaries
Procedia PDF Downloads 311248 Antibacterial Nanofibrous Film Encapsulated with 4-terpineol/β-cyclodextrin Inclusion Complexes: Relative Humidity-Triggered Release and Shrimp Preservation Application
Authors: Chuanxiang Cheng, Tiantian Min, Jin Yue
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Antimicrobial active packaging enables extensive biological effects to improve food safety. However, the efficacy of antimicrobial packaging hinges on factors including the diffusion rate of the active agent toward the food surface, the initial content in the antimicrobial agent, and the targeted food shelf life. Among the possibilities of antimicrobial packaging design, an interesting approach involves the incorporation of volatile antimicrobial agents into the packaging material. In this case, the necessity for direct contact between the active packaging material and the food surface is mitigated, as the antimicrobial agent exerts its action through the packaging headspace atmosphere towards the food surface. However, it still remains difficult to achieve controlled and precise release of bioactive compounds to the specific target location with required quantity in food packaging applications. Remarkably, the development of stimuli-responsive materials for electrospinning has introduced the possibility of achieving controlled release of active agents under specific conditions, thereby yielding enduring biological effects. Relative humidity (RH) for the storage of food categories such as meat and aquatic products typically exceeds 90%. Consequently, high RH can be used as an abiotic trigger for the release of active agents to prevent microbial growth. Hence, a novel RH - responsive polyvinyl alcohol/chitosan (PVA/CS) composite nanofibrous film incorporated with 4-terpineol/β-cyclodextrin inclusion complexes (4-TA@β-CD ICs) was engineered by electrospinning that can be deposited as a functional packaging materials. The characterization results showed the thermal stability of the films was enhanced after the incorporation due to the hydrogen bonds between ICs and polymers. Remarkably, the 4 wt% 4-TA@β-CD ICs/PVA/CS film exhibited enhanced crystallinity, moderate hydrophilic (Water contact angle of 81.53°), light barrier property (Transparency of 1.96%) and water resistance (Water vapor permeability of 3.17 g mm/m2 h kPa). Moreover, this film also showed optimized mechanical performance with a Young’s modulus of 11.33 MPa, a tensile strength of 19.99 MPa and an elongation at break of 4.44 %. Notably, the antioxidant and antibacterial properties of this packaging material were significantly improved. The film demonstrated the half-inhibitory concentrations (IC50) values of 87.74% and 85.11% for scavenging 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2, 2′-azinobis (3-ethylbenzothiazoline-6-sulfonic) (ABTS) free radicals, respectively, in addition to an inhibition efficiency of 65% against Shewanella putrefaciens, the characteristic bacteria in aquatic products. Most importantly, the film achieved controlled release of 4-TA under high 98% RH by inducing the plasticization of polymers caused by water molecules, swelling of polymer chains, and destruction of hydrogen bonds within the cyclodextrin inclusion complex. Consequently, low relative humidity is suitable for the preservation of nanofibrous film, while high humidity conditions typical in fresh food packaging environments effectively stimulated the release of active compounds in the film. This film with a long-term antimicrobial effect successfully extended the shelf life of Litopenaeus vannamei shrimp to 7 days at 4 °C. This attractive design could pave the way for the development of new food packaging materials.Keywords: controlled release, electrospinning, nanofibrous film, relative humidity–responsive, shrimp preservation
Procedia PDF Downloads 701247 Vibration Frequency Analysis of Sandwich Nano-Plate on Visco Pasternak Foundation by Using Modified Couple Stress Theory
Authors: Hamed Khani Arani, Mohammad Shariyat, Armaghan Mohammadian
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In this research, the free vibration of a rectangular sandwich nano-plate (SNP) made of three smart layers in the visco Pasternak foundation is studied. The core of the sandwich is a piezo magnetic nano-plate integrated with two layers of piezoelectric materials. First-order shear deformation plate theory is utilized to derive the motion equations by using Hamilton’s principle, piezoelectricity, and modified couple stress theory. Elastic medium is modeled by visco Pasternak foundation, where the damping coefficient effect is investigated on the stability of sandwich nano-plate. These equations are solved by the differential quadrature method (DQM), considering different boundary conditions. Results indicate the effect of various parameters such as aspect ratio, thickness ratio, shear correction factor, damping coefficient, and boundary conditions on the dimensionless frequency of sandwich nano-plate. The results are also compared by those available in the literature, and these findings can be used for automotive industry, communications equipment, active noise, stability, and vibration cancellation systems and utilized for designing the magnetostrictive actuator, motor, transducer and sensors in nano and micro smart structures.Keywords: free vibration, modified couple stress theory, sandwich nano-plate, visco Pasternak foundation
Procedia PDF Downloads 1381246 Overview About Sludge Produced From Treatment Plant of Bahr El-Baqar Drain and Reusing It With Cement in Outdoor Paving
Authors: Khaled M.Naguib, Ahmed M.Noureldin
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This paper aims to achieve many goals such as knowing (quantities produced- main properties- characteristics) of sludge produced from Bahr EL-Baqar drains treatment plant. This prediction or projection was made by laboratory analysis and modelling of Model samples from sludge depending on many studies that have previously done, second check the feasibility and do a risk analysis to know the best alternatives for reuse in producing secondary products that add value to sludge. Also, to know alternatives that have no value to add. All recovery methods are relatively very expensive and challenging to be done in this mega plant, so the recommendation from this study is to use the sludge as a coagulant to reduce some compounds or in secondary products. The study utilized sludge-cement replacement percentages of 10%, 20%, 30%, 40% and 50%. Produced tiles were tested for water absorption and breaking (bending) strength. The study showed that all produced tiles exhibited a water absorption ratio of around 10%. The study concluded that produced tiles, except for 50% sludge-cement replacement, comply with the breaking strength requirements of 2.8 MPa for tiles for external use.Keywords: cement, tiles, water treatment sludge, breaking strength, absorption, heavy metals, risk analysis
Procedia PDF Downloads 1081245 Functional Nanomaterials for Environmental Applications
Authors: S. A. M. Sabrina, Gouget Lammel, Anne Chantal, Chazalviel, Jean Noël, Ozanam François, Etcheberry Arnaud, Tighlit Fatma Zohra, B. Samia, Gabouze Noureddine
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The elaboration and characterization of hybrid nano materials give rise to considerable interest due to the new properties that arising. They are considered as an important category of new materials having innovative characteristics by combining the specific intrinsic properties of inorganic compounds (semiconductors) with the grafted organic species. This open the way to improved properties and spectacular applications in various and important fields, especially in the environment. In this work, nano materials based-semiconductors were elaborated by chemical route. The obtained surfaces were grafted with organic functional groups. The functionalization process was optimized in order to confer to the hybrid nano material a good stability as well as the right properties required for the subsequent applications. Different characterization techniques were used to investigate the resulting nano structures, such as SEM, UV-Visible, FTIR, Contact angle and electro chemical measurements. Finally, applications were envisaged in environmental area. The elaborated nano structures were tested for the detection and the elimination of pollutants.Keywords: hybrid materials, porous silicon, peptide, metal detection
Procedia PDF Downloads 4991244 Isolation and Identification of Biosurfactant Producing Microorganism for Bioaugmentation
Authors: Karthick Gopalan, Selvamohan Thankiah
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Biosurfactants are lipid compounds produced by microbes, which are amphipathic molecules consisting of hydrophophic and hydrophilic domains. In the present investigation, ten bacterial strains were isolated from petroleum oil contaminated sites near petrol bunk. Oil collapsing test, haemolytic activity were used as a criteria for primary isolation of biosurfactant producing bacteria. In this study, all the bacterial strains gave positive results. Among the ten strains, two were observed as good biosurfactant producers, they utilize the diesel as a sole carbon source. Optimization of biosurfactant producing bacteria isolated from petroleum oil contaminated sites was carried out using different parameters such as, temperature (20ºC, 25ºC, 30ºC, 37ºC and 45ºC), pH (5,6,7,8 & 9) and nitrogen sources (ammonium chloride, ammonium carbonate and sodium nitrate). Biosurfactants produced by bacteria were extracted, dried and quantified. As a result of optimization of parameters the suitable values for the production of more amount of biosurfactant by the isolated bacterial species was observed as 30ºC (0.543 gm/lt) in the pH 7 (0.537 gm/lt) with ammonium nitrate (0.431 gm/lt) as sole carbon source.Keywords: isolation and identification, biosurfactant, microorganism, bioaugmentation
Procedia PDF Downloads 3491243 WO₃-SnO₂ Sensors for Selective Detection of Volatile Organic Compounds for Breath Analysis
Authors: Arpan Kumar Nayak, Debabrata Pradhan
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A simple, single-step and one-pot hydrothermal method was employed to synthesize WO₃-SnO₂ mixed nanostructured metal oxides at 200°C in 12h. The SnO₂ nanoparticles were found to be uniformly decorated on the WO₃ nanoplates. Though it is widely known that noble metals such as Pt, Pd doping or decoration on metal oxides improve the sensing response and sensitivity, we varied the SnO₂ concentration in the WO₃-SnO₂ mixed oxide and demonstrated their performance in ammonia, ethanol and acetone sensing. The sensing performance of WO₃-(x)SnO₂ [x = 0.27, 0.54, 1.08] mixed nanostructured oxides was found to be not only superior to that of pristine oxides but also higher/better than that of reported noble metal-based sensors. The sensing properties (selectivity, limit of detection, response and recovery times) are measured as a function of operating temperature (150-350°C). In particular, the gas selectivity is found to be highly temperature-dependent with optimum performance obtained at 200°C, 300°C and 350°C for ammonia, ethanol, and acetone, respectively. The present results on cost effective WO₃-SnO₂ sensors can find potential application in human breath analysis by noninvasive detection.Keywords: gas sensing, mixed oxides, nanoplates, ammonia, ethanol, acetone
Procedia PDF Downloads 2401242 Degradation of Acetaminophen with Fe3O4 and Fe2+ as Activator of Peroxymonosulfate
Authors: Chaoqun Tan, Naiyun Gao, Xiaoyan Xin
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Perxymonosulfate (PMS)-based oxidation processes, as an alternative of hydrogen peroxide-based oxidation processes, are more and more popular because of reactive radical species (SO4-•, OH•) produced in systems. Magnetic nano-scaled particles Fe3O4 and ferrous anion (Fe2+) were studied for the activation of PMS for degradation of acetaminophen (APAP) in water. The Fe3O4 MNPs were found to effectively catalyze PMS for APAP and the reactions well followed a pseudo-first-order kinetics pattern (R2 > 0.95), while the degradation of APAP in PMS-Fe2+ system proceeds through two stages: a fast stage and a much slower stage. Within 5 min, approximately 7% and 18% of 10 ppm APAP was accomplished by 0.2 mM PMS in Fe3O4 (0.8g/L) and Fe2+ (0.1mM) activation process. However, as reaction proceed to 120 min, approximately 75% and 35% of APAP was removed in Fe3O4 activation process and Fe2+ activation process, respectively. Within 120 min, the mineralization of APAP was about 7.5% and 5.0% (initial APAP of 10 ppm and [PMS]0 of 0.2 mM) in Fe3O4-PMS and Fe2+-PMS system, while the mineralization could be greatly increased to about 31% and 40% as [PMS]0 increased to 2.0 mM in in Fe3O4-PMS and Fe2+-PMS system, respectively. At last, the production of reactive radical species were validated directly from Electron Paramagnetic Resonance (ESR) tests with 0.1 M 5,5-dimethyl-1-pyrrolidine N-oxide (DMPO). Plausible mechanisms on the radical generation from Fe3O4 and Fe2+ activation of PMS are proposed on the results of radial identification tests. The results demonstrated that Fe3O4 MNPs activated PMS and Fe2+ anion activated PMS systems are promising technologies for water pollution caused by contaminants such as pharmaceutical. Fe3O4-PMS system is more suitable for slowly remediation, while Fe2+-PMS system is more suitable for fast remediation.Keywords: acetaminophen, peroxymonosulfate, radicals, Fe3O4
Procedia PDF Downloads 2561241 NiAl-Layered Double Hydroxide: Preparation, Characterization and Applications in Photo-Catalysis and Hydrogen Storage
Authors: Ahmed Farghali, Heba Amar, Mohamed Khedr
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NiAl-Layered Double Hydroxide (NiAl-LDH), one of anionic functional layered materials, has been prepared by a simple co-precipitation process. X-ray diffraction patterns confirm the formation of the desired compounds of NiAl hydroxide single phase and the crystallite size was found to be about 4.6 nm. The morphology of the prepared samples was investigated using scanning electron microscopy and the layered structure was appeared under the transmission electron microscope. The thermal stability and the function groups of NiAl-LDH were investigated using thermal gravimetric analysis (TGA) and Fourier transform infrared (FTIR) respectively. NiAl-LDH was investigated as a photo-catalyst for the degradation of some toxic dyes such as toluidine blue and bromopyrogallol red. It shows good catalytic efficiency in visible light and even in dark. For the first time NiAl-LDH was used for hydrogen storage application. NiAl-LDH samples were exposed to 20 bar applied hydrogen pressure at room temperature, 100 and -193 oC. NiAl-LDH samples appear to have feasible hydrogen storage capacity. It was capable to adsorb 0.1wt% at room temperature, 0.15 wt% at 100oC and storage capacity reached 0.3 wt% at -193 oC.Keywords: NiAl-LDH, preparation, characterization, photo-catalysis, hydrogen storage
Procedia PDF Downloads 3121240 Synthesis and Pharmaco-Potential Evaluation of Quinoline Hybrids
Authors: Paul Awolade, Parvesh Singh
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The global threat of pathogenic resistance to available therapeutic agents has become a menace to clinical practice, public health and man’s existence inconsequential. This has therefore led to an exigency in the development of new molecular scaffolds with profound activity profiles. In this vein, a versatile synthetic tool for accessing new molecules by incorporating two or more pharmacophores into a single entity with the unique ability to be recognized by multiple receptors hence leading to an improved bioactivity, known as molecular hybridization, has been explored with tremendous success. Accordingly, aware of the similarity in pharmacological activity spectrum of quinoline and 1,2,3-triazole pharmacophores such as; anti-Alzheimer, anticancer, anti-HIV, antimalarial and antimicrobial to mention but a few, the present study sets out to synthesize hybrids of quinoline and 1,2,3-triazole. The hybrids were accessed via click chemistry using copper catalysed azide-alkyne 1,3-dipolar cycloaddition reaction. All synthesized compounds were evaluated for their pharmaco-potential in an antimicrobial assay out of which the 3-OH derivative emerged as the most active with MIC value of 4 μg/mL against Cryptococcus neoformans; a value superior to standard Fluconazole and comparable to Amphotericin B. Structures of synthesized hybrids were elucidated using appropriate spectroscopic techniques (1H, 13C and 2D NMR, FT-IR and HRMS).Keywords: bioisostere, click chemistry, molecular hybridization, quinoline, 1, 2, 3-triazole
Procedia PDF Downloads 1301239 Role of Natural Products in Drug Discovery of Anti-Biotic and Anti-Cancer Agents
Authors: Sunil Kumar
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For many years, small organic molecules derived naturally from microbes and plants have delivered a number of expedient therapeutic drug agents. The search for naturally occurring lead compounds has continued in recent years as well, with the constituents of marine flora and fauna along with those of telluric microorganisms and plants being investigated for their anti-bacterial and anti-cancer activities. It has been observed that such promising lead molecules incline to promptly generate substantial attention among scientists like synthetic organic chemists and biologists. Subsequently, the availability of a given precious natural product sample may be enriched, and it may be possible to determine a preliminary idea of structure-activity relationships to develop synthetic analogues. For instance, anti-tumor drug topotecan is a synthetic chemical compound similar in chemical structure to camptothecin which is found in extracts of Camptotheca acuminate. Similarly, researchers at AstraZeneca discovered anti-biotic pyrrolamide through a fragment-based lead generation approach from kibdelomycin, which is isolated from Staphylococcus aureuss.Keywords: anticancer, antibiotic, lead molecule, natural product, synthetic analogues
Procedia PDF Downloads 1521238 Artificial Neural Network Regression Modelling of GC/MS Retention of Terpenes Present in Satureja montana Extracts Obtained by Supercritical Carbon Dioxide
Authors: Strahinja Kovačević, Jelena Vladić, Senka Vidović, Zoran Zeković, Lidija Jevrić, Sanja Podunavac Kuzmanović
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Supercritical extracts of highly valuated medicinal plant Satureja montana were prepared by application of supercritical carbon dioxide extraction in the carbon dioxide pressure range from 125 to 350 bar and temperature range from 40 to 60°C. Using GC/MS method of analysis chemical profiles (aromatic constituents) of S. montana extracts were obtained. Self-training artificial neural networks were applied to predict the retention time of the analyzed terpenes in GC/MS system. The best ANN model obtained was multilayer perceptron (MLP 11-11-1). Hidden activation was tanh and output activation was identity with Broyden–Fletcher–Goldfarb–Shanno training algorithm. Correlation measures of the obtained network were the following: R(training) = 0.9975, R(test) = 0.9971 and R(validation) = 0.9999. The comparison of the experimental and predicted retention times of the analyzed compounds showed very high correlation (R = 0.9913) and significant predictive power of the established neural network.Keywords: ANN regression, GC/MS, Satureja montana, terpenes
Procedia PDF Downloads 4521237 The Effect of AMBs Number of a Dynamics Behavior of a Spur Gear Reducer in Non-Stationary Regime
Authors: Najib Belhadj Messaoud, Slim Souissi
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The non-linear dynamic behavior of a single stage spur gear reducer is studied in this paper in transient regime. Driving and driver rotors are, respectively, powered by a motor torque Cm and loaded by a resistive torque Cr. They are supported by two identical Active Magnetic Bearings (AMBs). Gear excitation is induced by the motor torque and load variation in addition to the fluctuation of meshing stiff-ness due to the variation of input rotational speed. Three models of AMBs were used with four, six and eight magnets. They are operated by P.D controller and powered by control and bias currents. The dynamic parameters of the AMBs are modeled by stiffness and damping matrices computed by the derivation of the electromagnetic forces. The equations of motion are solved iteratively using Newmark time integration method. In the first part of the study, the model is powered by an electric motor and by a four strokes four cylinders diesel engine in the second part. The numerical results of the dynamic responses of the system come to confirm the significant effect of the transient regime on the dynamic behavior of a gear set, particularly in the case of engine acyclism condition. Results also confirm the influence of the magnet number by AMBs on the dynamic behavior of the system. Indeed, vibrations were more important in the case of gear reducer supported by AMBs with four magnets.Keywords: motor, stiffness, gear, acyclism, fluctuation, torque
Procedia PDF Downloads 4591236 Structural, Elastic, Vibrational and Thermal Properties of Perovskites AHfO3 (a=Ba,Sr,Eu)
Authors: H. Krarcha
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The structural, elastic, vibrational and thermal properties of AHfO3 compounds with the cubic perovskites structure have been investigated, by employing a first principles method, using the plane wave pseudo potential calculations (PP-PW), based on the density functional theory (DFT), within the local density approximation (LDA). The optimized lattice parameters, independent elastic constants (C11, C12 and C44), bulk modulus (B), compressibility (b), shear modulus (G), Young’s modulus (Y ), Poisson’s ratio (n), Lame´’s coefficients (m, l), as well as band structure, density of states and electron density distributions are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time the numerical estimates of elastic parameters of the polycrystalline AHfO3 ceramics (in framework of the VoigteReusseHill approximation) are performed. The quasi-harmonic Debye model, by means of total energy versus volume calculations obtained with the FP-LAPW method, is applied to study the thermal and vibrational effects. Predicted temperature and pressure effects on the structural parameters, thermal expansions, heat capacities, and Debye temperatures are determined from the non-equilibrium Gibbs functions.Keywords: Hafnium, elastic propreties, first principles calculation, perovskite
Procedia PDF Downloads 381