Search results for: relativistic runaway electron avalanches
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 2605

Search results for: relativistic runaway electron avalanches

1315 Spectroscopic Study of Eu³⁺ Ions Doped Potassium Lead Alumino Borate Glasses for Photonic Device Application

Authors: Nisha Deopa, Allam Srinivasa Rao

Abstract:

Quaternary potassium lead alumino borate (KPbAlB) glasses doped with different concentration of Eu³⁺ ions have been synthesized by melt quench technique and characterized by X-ray diffraction (XRD), Scanning electron microscope (SEM), Photoluminescence (PL), Time-resolved photoluminescence (TRPL) and CIE-chromaticity co-ordinates to study their luminescence behavior. A broad hump was observed in XRD spectrum confirms glassy nature of as-prepared glasses. By using Judd-Ofelt (J-O) theory, various radiative parameters for the prominent fluorescent levels of Eu³⁺ have been investigated. The intense emission peak was observed at 613 nm (⁵D₀→⁷F₂) under 393 nm excitation, matches well with the excitation of n-UV LED chips. The decay profiles observed for ⁵D₀ level were exponential for lower Eu³⁺ ion concentration while non-exponential for higher concentration, which may be due to efficient energy transfer between Eu³⁺-Eu³⁺ through cross relaxation and subsequent quenching observed. From the emission cross-sections, branching ratios, quantum efficiency and CIE coordinates, it was concluded that 7 mol % of Eu³⁺ ion concentration (glass B) is optimum in KPbAlB glasses for photonic device application.

Keywords: energy transfer, glasses, J-O parameters, photoluminescence

Procedia PDF Downloads 163
1314 Physical Aspects of Shape Memory and Reversibility in Shape Memory Alloys

Authors: Osman Adiguzel

Abstract:

Shape memory alloys take place in a class of smart materials by exhibiting a peculiar property called the shape memory effect. This property is characterized by the recoverability of two certain shapes of material at different temperatures. These materials are often called smart materials due to their functionality and their capacity of responding to changes in the environment. Shape memory materials are used as shape memory devices in many interdisciplinary fields such as medicine, bioengineering, metallurgy, building industry and many engineering fields. The shape memory effect is performed thermally by heating and cooling after first cooling and stressing treatments, and this behavior is called thermoelasticity. This effect is based on martensitic transformations characterized by changes in the crystal structure of the material. The shape memory effect is the result of successive thermally and stress-induced martensitic transformations. Shape memory alloys exhibit thermoelasticity and superelasticity by means of deformation in the low-temperature product phase and high-temperature parent phase region, respectively. Superelasticity is performed by stressing and releasing the material in the parent phase region. Loading and unloading paths are different in the stress-strain diagram, and the cycling loop reveals energy dissipation. The strain energy is stored after releasing, and these alloys are mainly used as deformation absorbent materials in control of civil structures subjected to seismic events, due to the absorbance of strain energy during any disaster or earthquake. Thermal-induced martensitic transformation occurs thermally on cooling, along with lattice twinning with cooperative movements of atoms by means of lattice invariant shears, and ordered parent phase structures turn into twinned martensite structures, and twinned structures turn into the detwinned structures by means of stress-induced martensitic transformation by stressing the material in the martensitic condition. Thermal induced transformation occurs with the cooperative movements of atoms in two opposite directions, <110 > -type directions on the {110} - type planes of austenite matrix which is the basal plane of martensite. Copper-based alloys exhibit this property in the metastable β-phase region, which has bcc-based structures at high-temperature parent phase field. Lattice invariant shear and twinning is not uniform in copper-based ternary alloys and gives rise to the formation of complex layered structures, depending on the stacking sequences on the close-packed planes of the ordered parent phase lattice. In the present contribution, x-ray diffraction and transmission electron microscopy (TEM) studies were carried out on two copper-based CuAlMn and CuZnAl alloys. X-ray diffraction profiles and electron diffraction patterns reveal that both alloys exhibit superlattice reflections inherited from the parent phase due to the displacive character of martensitic transformation. X-ray diffractograms taken in a long time interval show that diffraction angles and intensities of diffraction peaks change with the aging duration at room temperature. In particular, some of the successive peak pairs providing a special relation between Miller indices come close to each other. This result refers to the rearrangement of atoms in a diffusive manner.

Keywords: shape memory effect, martensitic transformation, reversibility, superelasticity, twinning, detwinning

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1313 Process Optimization of Mechanochemical Synthesis for the Production of 4,4 Bipyridine Based MOFS using Twin Screw Extrusion and Multivariate Analysis

Authors: Ahmed Metawea, Rodrigo Soto, Majeida Kharejesh, Gavin Walker, Ahmad B. Albadarin

Abstract:

In this study, towards a green approach, we have investigated the effect of operating conditions of solvent assessed twin-screw extruder (TSE) for the production of 4, 4-bipyridine (1-dimensional coordinated polymer (1D)) based coordinated polymer using cobalt nitrate as a metal precursor with molar ratio 1:1. Different operating parameters such as solvent percentage, screw speed and feeding rate are considered. The resultant product is characterized using offline characterization methods, namely Powder X-ray diffraction (PXRD), Raman spectroscopy and scanning electron microscope (SEM) in order to investigate the product purity and surface morphology. A lower feeding rate increased the product’s quality as more resident time was provided for the reaction to take place. The most important influencing factor was the amount of liquid added. The addition of water helped in facilitating the reaction inside the TSE by increasing the surface area of the reaction for particles

Keywords: MOFS, multivariate analysis, process optimization, chemometric

Procedia PDF Downloads 159
1312 Coal Fly Ash Based Ceramic Membrane for Water Purification via Ultrafiltration

Authors: Obsi Terfasa, Bhanupriya Das, Shiao-Shing Chen

Abstract:

Converting coal fly ash (CFA) waste into ceramic membranes presents a promising alternative to traditional disposal methods, offering potential economic and environmental advantages that warrant further investigation. This research focuses on the creation of ceramic membranes exclusively from CFA using a uniaxial compaction technique. The membranes' properties were examined through various analytical methods: Scanning Electron Microscopy (SEM) revealed a porous and flawless membrane surface, X-Ray Diffraction (XRD) identified mullite and quartz crystalline structures, and Fourier-Transform Infrared Spectroscopy (FTIR) characterized the membrane's functional groups. Thermogravimetric analysis (TGA) determined the ideal sintering temperature to be 800°C. To evaluate its separation capabilities, the synthesized membrane was tested on wastewater from denim jeans production at 0.2 bar pressure. The results were impressive, with 97.42% removal of Chemical Oxygen Demand (COD), 95% color elimination, and a pure water flux of 4.5 Lm⁻²h⁻¹bar⁻¹. These findings suggest that CFA, a byproduct of thermal power plants, can be effectively repurposed to produce ultrafiltration membranes suitable for various industrial purification and separations.

Keywords: wastewater treatment, separator, coal fly ash, ceramic membrane, ultrafiltration

Procedia PDF Downloads 36
1311 Impact of Sericin Treatment on Perfection Dyeing of Polyester Viscose Blend

Authors: Omaima G. Allam, O. A. Hakeim, K. Haggag, N. S. Elshemy

Abstract:

In the midst of the two decades the use of microwave dielectric warming in the field of science has transformed into a powerful methodology to redesign compound procedures. The potential benefit of the application of these modern methods of treatment emphasize so as to reach to optimum treatment conditions and the best results, especially hydrophobicity, moisture content and increase dyeing processing while maintaining the physical and chemical properties of each textile. Moreover, polyester fibres are sometimes spun together with natural fibres to produce a cloth with blended properties. So that at the present task, the polyester/viscose mix fabrics (60 /40) were pretreated with 4 g/l of KOH for 2 min in microwave irradiation with a liquor ratio 1:25. Subsequently fabrics were inundated with different concentrations of sericin (10, 30, 50 g/l). Treated fabrics were coloured with the commercial dyes samples: Reactive Red 84(Dye 1). C. I. Acid Blue 203(Dye 2) and C.I. Reactive violet 5 (Dye 3). Colour value was specified as well as fastness properties. Likewise, the physical properties of untreated and treated fabrics such as moisture content %, tensile strength, elongation % and were evaluated. The untreated and treated fabrics are described by infrared spectroscopy (FTIR) and scanning electron microscopy.

Keywords: polyester viscose blends fabric, sericin, dyes, colour value

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1310 Synthesizing CuFe2O4 Spinel Powders by a Combustion-Like Process for Solid Oxide Fuel Cell Interconnects Coating

Authors: Seyedeh Narjes Hosseini, Mohammad Hossein Enayati, Fathallah Karimzadeh, Nigel Mark Sammes

Abstract:

The synthesis of CuFe2O4 spinel powders by an optimized combustion-like process followed by calcinations is described herein. The samples were characterized by X-ray diffraction (XRD), differential thermal analysis (TG/DTA), scanning electron microscopy (SEM), dilatometry and 4-probe DC methods. Different glycine to nitrate (G/N) ratios of 1 (fuel-deficient), 1.48 (stoichiometric) and 2 (fuel-rich) were employed. Calcining the as-prepared powders at 800 and 1000°C for 5 hours showed that the 2 ratio results in the formation of desired copper spinel single phase at both calcinations temperatures. For G/N=1, formation of CuFe2O4 takes place in three steps. First, iron and copper nitrates decomposes to iron oxide and pure copper. Then, copper transforms to copper oxide and finally, copper and iron oxides react to each other to form copper ferrite spinel phase. The electrical conductivity and the coefficient of thermal expansion of the sintered pelletized samples were obtained 2 S.cm-1 (800°C) and 11×10-6 °C-1 (25-800°C), respectively.

Keywords: SOFC interconnect coatings, Copper ferrite, Spinels, electrical conductivity, Glycine–nitrate process

Procedia PDF Downloads 479
1309 Plastic Strain Accumulation Due to Asymmetric Cyclic Loading of Zircaloy-2 at 400°C

Authors: R. S. Rajpurohit, N. C. Santhi Srinivas, Vakil Singh

Abstract:

Asymmetric stress cycling leads to accumulation of plastic strain which is called as ratcheting strain. The problem is generally associated with nuclear fuel cladding materials used in nuclear power plants and pressurized pipelines. In the present investigation, asymmetric stress controlled fatigue tests were conducted with three different parameters namely, mean stress, stress amplitude and stress rate (keeping two parameters constant and varying third parameter) to see the plastic strain accumulation and its effect on fatigue life and deformation behavior of Zircaloy-2 at 400°C. The tests were conducted with variable mean stress (45-70 MPa), stress amplitude (95-120 MPa) and stress rate (30-750 MPa/s) and tested specimens were characterized using transmission and scanning electron microscopy. The experimental results show that with the increase in mean stress and stress amplitude, the ratcheting strain accumulation increases with reduction in fatigue life. However, increase in stress rate leads to improvement in fatigue life of the material due to small ratcheting strain accumulation. Fractographs showed a decrease in area fraction of fatigue failed region.

Keywords: asymmetric cyclic loading, ratcheting fatigue, mean stress, stress amplitude, stress rate, plastic strain

Procedia PDF Downloads 275
1308 Bounds on the Laplacian Vertex PI Energy

Authors: Ezgi Kaya, A. Dilek Maden

Abstract:

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 245
1307 The Study of Wetting Properties of Silica-Poly (Acrylic Acid) Thin Film Coatings

Authors: Sevil Kaynar Turkoglu, Jinde Zhang, Jo Ann Ratto, Hanna Dodiuk, Samuel Kenig, Joey Mead

Abstract:

Superhydrophilic, crack-free thin film coatings based on silica nanoparticles were fabricated by dip-coating method. Both thermodynamic and dynamic effects on the wetting properties of the thin films were investigated by modifying the coating formulation via changing the particle-to-binder ratio and weight % of silica in solution. The formulated coatings were characterized by a number of analyses. Water contact angle (WCA) measurements were conducted for all coatings to characterize the surface wetting properties. Scanning electron microscope (SEM) images were taken to examine the morphology of the coating surface. Atomic force microscopy (AFM) analysis was done to study surface topography. The presence of hydrophilic functional groups and nano-scale roughness were found to be responsible for the superhydrophilic behavior of the films. In addition, surface chemistry, compared to surface roughness, was found to be a primary factor affecting the wetting properties of the thin film coatings.

Keywords: poly (acrylic acid), silica nanoparticles, superhydrophilic coatings, surface wetting

Procedia PDF Downloads 134
1306 The Effects of pH on the Electrochromism in Nickel Oxide Films

Authors: T. Taşköprü, M. Zor, E. Turan

Abstract:

The advantages of nickel oxide as an electrochromic material are its good contrast of transmittance and its suitable use as a secondary electrochromic film with WO3 for electrochromic devices. Electrochromic nickel oxide film was prepared by using a simple and inexpensive chemical deposition bath (CBD) technique onto fluorine-doped tin oxide (FTO) coated glass substrates from nickel nitrate solution. The films were ace centered cubic NiO with preferred orientation in the (2 0 0) direction. The electrochromic (EC) properties of the films were studied as a function of pH (8, 9, 10 and 11) in an aqueous alkaline electrolyte (0.3 M KOH) using cyclic voltammetry (CV). The EC cell was formed with the following configuration; FTO/nickel oxide film/0.3 M KOH/Pt The potential was cycled from 0.1 to 0.6V at diffferent potential sweep rates in the range 10- 50 mV/s. The films exhibit anodic electrochromism, changing colour from transparent to black.CV results of a nickel oxide film showed well-resolved anodic current peak at potential; 45 mV and cathodic peak at potential 28 mV. The structural, morphological, and optical changes in NiO film following the CV were investigated by means of X-ray diffractometer (XRD), field emission electron microscopy (FESEM) and UV-Vis- NIR spectrophotometry. No change was observed in XRD, besides surface morphology undergoes change due to the electrical discharge. The change in tansmittance between the bleached and colored state is 68% for the film deposited with pH=11 precursor.

Keywords: nickel oxide, XRD, SEM, cyclic voltammetry

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1305 Effect of Particle Size on Sintering Characteristics of Injection Molded 316L Powder

Authors: H. Özkan Gülsoy, Antonyraj Arockiasamy

Abstract:

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 365
1304 Coating of Polyelectrolyte Multilayer Thin Films on Poly(S/EGDMA) HIPE Loaded with Hydroxyapatite as a Scaffold for Tissue Engineering Application

Authors: Kornkanok Noulta, Pornsri Pakeyangkoon, Stephen T. Dubas, Pomthong Malakul, Manit Nithithanakul

Abstract:

In recent years, interest in the development of material for tissue engineering application has increased considerably. Poly(High Internal Phase Emulsion) (PolyHIPE) foam is a material that is good candidate for used in tissue engineering application due to its 3D structure and highly porous with interconnected pore. The PolyHIPE was prepared from poly (styrene/ethylene glycol dimethacrylate) through high internal phase emulsion polymerization technique and loaded with hydroxyapatite (HA) to improve biocompatibility. To further increase hydrophilicity of the obtained polyHIPE, layer-by-layer polyelectrolyte multilayers (PEM) technique was used. A surface property of polyHIPE was characterized by contact angle measurement. Morphology and pore size was observed by scanning electron microscope (SEM). The cell viability was revealed by the 3-(4, 5-dimethylthiazol-2-yl)-2, 5-diphenyltetrazolium bromide (MTT) assay technique.

Keywords: polyelectrolyte multilayer thin film, high internal phase emulsion, polyhipe foam, scaffold, tissue engineering

Procedia PDF Downloads 351
1303 Polyhydroxybutyrate (PHB): Highly Porous Scaffold for Biomedicine

Authors: Neda Sinaei, Davood Zare, Mehrdad Azin

Abstract:

Polyhydroxyalkanoates (PHAs) are biocompatible and biodegradable polymers produced by a wide range of bacterial strains. These biopolymers are significantly studied for drug delivery and tissue engineering applications because of their fascinating physicochemical properties. Polyhydroxybutyrate (PHB) scaffold that has been extracted from a novel bacteria using oil wastewater was selected to study. Some physical parameters affecting scaffold properties such as PHB concentration, solvent evaporation speed, and ultrasonic time were investigated. Scanning electron microscopy was used to evaluate the porosity. Afterward, the biocompatibility of PHB scaffold was assessed. Initial results showed the highly porous PHB scaffold structure with a variety of pore sizes. Subsequent results indicated that more unique pore sizes can be obtained by optimizing physical factors. It would be noticed that the morphology of the pore structure was accordingly affected by ultrasonic time. Hence, In vitro cell viability tests on the PHB scaffold using human foreskin fibroblasts revealed strong cell attachment and proliferation supports. Therefore, it can be concluded that the cost-effective PHB scaffold has the potential using as a biomaterial cell adhesion substrate in therapeutic applications.

Keywords: Polyhydroxybutyrate, biocompatible, scaffold, porous, tissue engineering

Procedia PDF Downloads 232
1302 Enhancement of Hardness and Corrosion Resistance of Plasma Nitrided Low Alloy Tool Steel

Authors: Kalimi Trinadh, Corinne Nouveau, A. S. Khanna, Karanveer S. Aneja, K. Ram Mohan Rao

Abstract:

This study concerns improving the corrosion resistance of low alloy steel after plasma nitriding performed at variable time and temperature. Nitriding carried out in the temperature range of 450-550ᵒC for a various time period of 1-8 hrs. at 500Pa in a glow discharge plasma of H₂ and N₂ (80:20). The substrate was kept biased negatively at 250V. Following nitriding the X-ray diffraction studies shown that the phases formed were mainly γ′ (Fe₄N) and ε (Fe₂₋₃N). The ε (Fe₂₋₃N) phase found to be the dominating phase. Cross sections of the samples under scanning electron microscope point analyses revealed the presence of nitrogen in the surface region. For the assessment of corrosion resistance property, potentiodynamic polarization tests were performed in 3.5% NaCl solution. It has been shown that the plasma nitriding significantly improved the corrosion resistance when compared to the as-received steel. Furthermore, it has also been found that nitriding for 6h has more corrosion resistance than nitriding for the 8h duration. The hardness of the nitrided samples was measured by Vicker’s microhardness tester. The hardness of the nitrided steel was found to be improved much above the hardness of the steel in the as-received condition. It was found to be around two-fold of the initial hardness.

Keywords: corrosion, steel, plasma nitriding, X-ray diffraction

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1301 U11 Functionalised Luminescent Gold Nanoclusters for Pancreatic Tumor Cells Labelling

Authors: Regina M. Chiechio, Rémi Leguevél, Helene Solhi, Marie Madeleine Gueguen, Stephanie Dutertre, Xavier, Jean-Pierre Bazureau, Olivier Mignen, Pascale Even-Hernandez, Paolo Musumeci, Maria Jose Lo Faro, Valerie Marchi

Abstract:

Thanks to their ultra-small size, high electron density, and low toxicity, gold nanoclusters (Au NCs) have unique photoelectrochemical and luminescence properties that make them very interesting for diagnosis bio-imaging and theranostics. These applications require control of their delivery and interaction with cells; for this reason, the surface chemistry of Au NCs is essential to determine their interaction with the targeted biological objects. Here we demonstrate their ability as markers of pancreatic tumor cells. By functionalizing the surface of the NCs with a recognition peptite (U11), the nanostructures are able to preferentially bind to pancreatic cancer cells via a receptor (uPAR) overexpressed by these cells. Furthermore, the NCs can mark even the nucleus without the need of fixing the cells. These nanostructures can therefore be used as a non-toxic, multivalent luminescent platform, capable of selectively recognizing tumor cells for bioimaging, drug delivery, and radiosensitization.

Keywords: gold nanoclusters, luminescence, biomarkers, pancreatic cancer, biomedical applications, bioimaging, fluorescent probes, drug delivery

Procedia PDF Downloads 151
1300 Non-Enzymatic Electrochemical Detection of Glucose in Disposable Paper-Based Sensor Using a Graphene and Cobalt Phthalocyanine Composite

Authors: Sudkate Chaiyo, Weena Siangproh, Orawon Chailapakul, Kurt Kalcher

Abstract:

In the present work, a simple and sensitive non-enzymatic electrochemical detection of glucose in disposable paper-based sensor was developed at ionic liquid/graphene/cobalt phthalocyanine composite (IL/G/CoPc) modified electrode. The morphology of the fabricated composite was characterized and confirmed by scanning electron microscopy and UV-Vis spectroscopy. The UV-Vis spectroscopy results confirmed that the G/CoPc composite formed via the strong π–π interaction between CoPc and G. Amperometric i-t technique was used for the determination of glucose. The response of glucose was linear over the concentration ranging from 10 µM to 1.5 mM. The response time of the sensor was found as 30 s with a limit of detection of 0.64 µM (S/N=3). The fabricated sensor also exhibited its good selectivity in the presence of common interfering species. In addition, the fabricated sensor exhibited its special advantages such as low working potential, good sensitivity along with good repeatability and reproducibility for the determination of glucose.

Keywords: glucose, paper-based sensor, ionic liquid/graphene/cobalt phthalocyanine composite, electrochemical detection

Procedia PDF Downloads 164
1299 Colorimetric Detection of Ceftazdime through Azo Dye Formation on Polyethylenimine-Melamine Foam

Authors: Pajaree Donkhampa, Fuangfa Unob

Abstract:

Ceftazidime is an antibiotic drug commonly used to treat several human and veterinary infections. However, the presence of ceftazidime residues in the environment may induce microbial resistance and cause side effects to humans. Therefore, monitoring the level of ceftazidime in environmental resources is important. In this work, a melamine foam platform was proposed for simultaneous extraction and colorimetric detection of ceftazidime based on the azo dye formation on the surface. The melamine foam was chemically modified with polyethyleneimine (PEI) and characterized by scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR). Ceftazidime is a sample that was extracted on the PEI-modified melamine foam and further reacted with nitrite in an acidic medium to form an intermediate diazonium ion. The diazotized molecule underwent an azo coupling reaction with chromotropic acid to generate a red-colored compound. The material color changed from pale yellow to pink depending on the ceftazidime concentration. The photo of the obtained material was taken by a smartphone camera and the color intensity was determined by Image J software. The material fabrication and ceftazidime extraction and detection procedures were optimized. The detection of a sub-ppm level of ceftazidime was achieved without using a complex analytical instrument.

Keywords: colorimetric detection, ceftazidime, melamine foam, extraction, azo dye

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1298 Synthesis, Characterization of Benzodiazepine Derivatives through Condensation Reaction, Crystal Structure, and DFT Calculations

Authors: Samir Hmaimou, Marouane Ait Lahcen, Mohamed Adardour, Mohamed Maatallah, Abdesselam Baouid

Abstract:

The stereoisomers (E)-2,2-dimethyl-4-(4-subsitutedstyryl)-2,3-dihydro-1H-[1,5]-benzodiazepine 3(a-d) were synthesized via the condensation reaction of 2,2,3 4-trimethyl-2,3-dihydro-1H-1,5-benzodiazepine (BZD) 1 with the benzaldehyde derivatives 2(a-d) in polar protic solvent as ethanol. The chemical structure of the prepared products was confirmed by NMR (¹H and ¹³C), HRMS, and X-ray analysis of the crystal structure 3d. The condensation reaction was examined using DFT calculations at the theoretical level of B3LYP/6-311G(d,p). Frontier molecular orbital analysis shows that the most favorable interaction is between the HOMO of BZD 1 and the LUMO of 2(a-d). On the other hand, the calculation of the global reactivity indices (softness, hardness, and chemical potential) confirmed that benzodiazepine BDZ 1 act as a nucleophile, whereas the aldehyde derivatives 2(a-d) play the role of electrophile. Furthermore, we identified each reagent's reactive sites by the measurement of the reactivity indices to explain the experimentally observed regioselectivity, using Fukui local reactivity descriptors. A one-step mechanism reaction and order 2 water elimination were investigated. We also looked at how the electron-withdrawing groups (EWG) of various aldehydes affected the reaction's mechanism and the stability of products 3(a-d).

Keywords: benzodiazepine, DFT calculations, crystal structure, regioselective, condensation Reaction

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1297 Development of Impressive Tensile Properties of Hybrid Rolled Ta0.5Nb0.5Hf0.5ZrTi1.5 Refractory High Entropy Alloy

Authors: M. Veeresham

Abstract:

The microstructure, texture, phase stability, and tensile properties of annealed Ta0.5Nb0.5Hf0.5ZrTi1.5 alloy have been investigated in the present research. The alloy was severely hybrid-rolled up to 93.5% thickness reduction, subsequently rolled samples subjected to an annealing treatment at 800 °C and 1000 °C temperatures for 1 h. Consequently, the rolled condition and both annealed temperatures have a body-centered cubic (BCC) structure. Furthermore, quantitative texture measurements (orientation distribution function (ODF) analysis) and microstructural examinations (analytical electron backscatter diffraction (EBSD) maps) permitted to establish a good relationship between annealing texture and microstructure and universal testing machine (UTM) utilized for obtaining the mechanical properties. Impressive room temperature tensile properties combination with the tensile strength (1380 MPa) and (24.7%) elongation is achieved for the 800 °C heat-treated condition. The evolution of the coarse microstructure featured in the case of 1000 °C annealed temperature ascribed to the influence of high thermal energy.

Keywords: refractory high entropy alloys, hybrid-rolling, recrystallization, microstructure, tensile properties

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1296 Aqueous Extract of Argemone Mexicana Roots for Effective Corrosion Inhibition of Mild Steel in HCl Environment

Authors: Gopal Ji, Priyanka Dwivedi, Shanthi Sundaram, Rajiv Prakash

Abstract:

Inhibition effect of aqueous Argemone Mexicana root extract (AMRE) on mild steel corrosion in 1 M HCl has been studied by weight loss, Tafel polarization curves, electrochemical impedance spectroscopy (EIS), scanning electron microscopy (SEM) and atomic force microscopy (AFM) techniques. Results indicate that inhibition ability of AMRE increases with the increasing amount of the extract. A maximum corrosion inhibition of 94% is acknowledged at the extract concentration of 400 mg L-1. Polarization curves and impedance spectra reveal that both cathodic and anodic reactions are suppressed due to passive layer formation at metal-acid interface. It is also confirmed by SEM micro graphs and FTIR studies. Furthermore, the effects of acid concentration (1-5 M), immersion time (120 hours) and temperature (30-60˚C) on inhibition potential of AMRE have been investigated by weight loss method and electrochemical techniques. Adsorption mechanism is also proposed on the basis of weight loss results, which shows good agreement with Langmuir isotherm.

Keywords: mild steel, polarization, SEM, acid corrosion, EIS, green inhibition

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1295 Understanding the Role of Alkali-Free Accelerators in Wet-Mix Shotcrete

Authors: Ezgi Yurdakul, Klaus-Alexander Rieder, Richard Sibbick

Abstract:

Most of the shotcrete projects require compliance with meeting a specified early-age strength target (e.g., reaching 1 MPa in 1 hour) that is selected based on the underground conditions. To meet the desired early-age performance characteristics, accelerators are commonly used as they increase early-age strength development rate and accelerate the setting thereby reducing sagging and rebound. The selection of accelerator type and its dosage is made by the setting time and strength required for the shotcrete application. While alkaline and alkali-free accelerators are the two main types used in wet-mix shotcrete; alkali-free admixtures increasingly substitute the alkaline accelerators to improve the performance and working safety. This paper aims to evaluate the impact of alkali-free accelerators in wet-mix on various tests including set time, early and later-age compressive strength, boiled absorption, and electrical resistivity. Furthermore, the comparison between accelerated and non-accelerated samples will be made to demonstrate the interaction between cement and accelerators. Scanning electron microscopy (SEM), fluorescent resin impregnated thin section and cut and polished surface images will be used to understand the microstructure characterization of mixes in the presence of accelerators.

Keywords: accelerators, chemical admixtures, shotcrete, sprayed concrete

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1294 Hafnium and Samarium Hydroxyapatite Composites and Their Characterization

Authors: Meltem Nur Erdöl, Feyzanur Bayrak, Elif Emanetçi, Faik Nüzhet Oktar, Cevriye Kalkandelen, Oğuzhan Gündüz

Abstract:

Nowadays, the bioceramic graft applications are very important due to the fact that especially European population is getting much older. Consequently, healing approaches for some health problems become more important in the near future. For instance, osteoporosis is one of the reasons for serious hip fractures. Beside these, the traffic accidents playing role increasing of various hip fractures and other bone fractures. Naturally all these are leading the importance developing new bioceramic graft materials. Hydroxyapatite (HA) is one of the leading bioceramics on the market. Beside the high biocompatibility HA bioceramics unfortunately are weak materials for loaded areas. For improvement mechanical properties of HA material, some oxides and metallic powders can be added. In this study, some rare earth oxides like hafnium (IV) oxide (HfO₂) and samarium (III) oxide (Sm₂O₃) are added to HA for improvement of their material characteristics. Thus, compression, microhardness and theoretical density tests are performed. X-ray diffraction patterns are also investigated corresponding x-ray diffraction equipment. At the end, studies of scanning electron microscope (SEM) and energy-dispersive x-ray spectroscopy (EDX) are completed. All values were compared with past BHA and various composites.

Keywords: biocomposite, hafnium oxide, hydroxyapatite, nanotechnology, samarium oxide

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1293 Nickel Catalyst Promoted with Lanthanum- Alumina for Dry Reforming of Methane

Authors: Radia Imane Fertout

Abstract:

In recent years, the reaction of dry reforming of methane (DRM) has attracted much attention due to its environmental and industrial importance. Various catalysts, including Ni-based catalysts, have been investigated for the DRM. Doping Ni/Al₂O₃ by lanthanum and alkaline earth element may strongly influence solid-state reaction and increases the stability of catalysts due to the lower density and high basicity of these oxides. The effect of SrO on the activity and stability of Ni/Al₂O₃-La₂O₃ in dry reforming of methane was investigated. These catalysts have been prepared with the impregnation method, calcined in air at 450 and 650°C, then characterized by BET surface area, X-ray diffraction (XRD), and scanning electron microscopy (SEM) techniques and tested in DRM. The results showed that the addition of strontium to Ni/Al2O₃-La₂O₃ decreased the specific surface area. XRD results revealed the presence of different phases of Al₂O₃, La(OH)₃, La₂O₂CO₃, and SrCO₃. The catalytic evaluation results showed that adding SrO increased the catalytic activity and stability, that explained by the strong basicity of strontium. SEM analysis after the reaction indicates the formation of carbon over the spent catalyst and that the addition of strontium stabilized the surface of the catalyst.

Keywords: dry reforming of methane, Ni/Al₂O₃-La₂O₃ catalyst, strontium, nickel

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1292 Active Bio-Packaging Fabricated from Coated Bagasse Papers with Polystyrene Nanocomposites

Authors: Hesham Moustafa, Ahmed M. Youssef

Abstract:

The demand for green packagingin the food field has been gained increasing attention in recent decades because of its degradability and safely. Thus, this study revealed that the by-product bagasse papers (BPs) derived from sugarcane waste can be decorated with a thin layer of polystyrene (PS) nanocomposites using the spreading approach.Three variable concentrations of TiO2 nanoparticles (i.e. 0.5, 1.0, 1.5 wt.%) were used to fabricate PS nanocomposites. The morphology of coated BP-PS biofilms was examined by X-ray diffraction, Fourier transferred Infrared spectroscopy (FT-IR), and scanning electron microscopy (SEM). Moreover, other measurements such as mechanical, thermal stability, flammability, wettability by the contact angle, water vapor, and gas barrier properties were carried out on the fabricated BP-PS biofilms. Most outcomes showed that the major properties were enhanced when the PS nanocomposites were implemented. The use of 1.5 wt.% TiO2 in PS nanocomposite for coated BP-PS biofilm increased the tensile stress by ~ 217 % compared to uncoated BP film. Furthermore, the rate of burning for BP-PS-1.5% film was reduced to ~ 33 mm/min because of the crystallinity of PS and the barrier effect provided by TiO₂ NPs. These coated sheets provide a promising candidate for use in advanced packaging applications.

Keywords: bagasse paper, polystyrene nanocomposites, TiO2 nanoparticles, active packaging, mechanical properties, flammability

Procedia PDF Downloads 85
1291 Structural, Magnetic, Dielectric, and Electrical Properties of ZnFe2O4 Nanoparticles

Authors: Raghvendra Singh Yadav, Ivo Kuřitka, Jarmila Vilcakova, Pavel Urbanek, Michal Machovsky, Milan Masař, Martin Holek

Abstract:

ZnFe2O4 spinel ferrite nanoparticles were synthesized by sol-gel auto-combustion method. The synthesized spinel ferrite nanoparticles were annealed at different higher temperature to achieve different size nanoparticles. The as synthesized and annealed samples were characterized by powder X-ray Diffraction Spectroscopy, Raman Spectroscopy, Fourier Transform Infrared Spectroscopy, UV-Vis absorption Spectroscopy and Scanning Electron Microscopy. The magnetic properties were studied by vibrating sample magnetometer. The variation in magnetic parameters was noticed with variation in grain size. The dielectric constant and dielectric loss with variation of frequency shows normal behaviour of spinel ferrite. The variation in conductivity with variation in grain size is noticed. Modulus and Impedance Spectroscopy shows the role of grain and grain boundary on the electrical resistance and capacitance of different grain sized spinel ferrite nanoparticles. Acknowledgment: This work was supported by the Ministry of Education, Youth and Sports of the Czech Republic – Program NPU I (LO1504).

Keywords: spinel ferrite, nanoparticles, magnetic properties, dielectric properties

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1290 Influence of Bio-Based Admixture on Compressive Strength of Concrete for Columns

Authors: K. Raza, S. Gul, M. Ali

Abstract:

Concrete is a fundamental building material, extensively utilized by the construction industry. Problems related to the strength of concrete is an immense issue for the sustainability of concrete structures. Concrete mostly loses its strength due to the cracks produced in it by shrinkage or hydration process. This study aims to enhance the strength and service life of the concrete structures by incorporating bio-based admixture in the concrete. By the injection of bio-based admixture (BBA) in concrete, it will self-heal the cracks by producing calcium carbonate. Minimization of cracks will compact the microstructure of the concrete, due to which strength will increase. For this study, Bacillus subtilis will be used as a bio-based admixture (BBA) in concrete. Calcium lactate up to 1.5% will be used as the food source for the Bacillus subtilis in concrete. Two formulations containing 0 and 5% of Bacillus subtilis by weight of cement, will be used for the casting of concrete specimens. Direct mixing method will be adopted for the usage of bio-based admixture in concrete. Compressive strength test will be carried out after 28 days of curing. Scanning electron microscopy (SEM) and X-ray diffraction analysis (XRD) will be performed for the examination of micro-structure of concrete. Results will be drawn by comparing the test results of 0 and 5% the formulations. It will be recommended to use to bio-based admixture (BBA) in concrete for columns because of the satisfactory increase in the compressive strength of concrete.

Keywords: bio-based admixture, Bacillus subtilis, calcium lactate, compressive strength

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1289 Genotoxic Effect of Tricyclieandidepressant Drug “Clomipramine Hydrochloride’ on Somatic and Germ Cells of Male Mice

Authors: Samia A. El-Fiky, F. A. Abou-Zaid, Ibrahim M. Farag, Naira M. Efiky

Abstract:

Clomipramine hydrochloride is one of the most used tricyclic antidepressant drug in Egypt. This drug contains in its chemical structure on two benzene rings. Benzene is considered to be toxic and clastogenic agent. So, the present study was designed to assess the genotoxic effect of Clomipramine hydrochloride on somatic and germ cells in mice. Three dose levels 0.195 (Low), 0.26 (Medium), and 0.65 (High) mg/kg.b.wt. were used. Seven groups of male mice were utilized in this work. The first group was employed as a control. In the remaining six groups, each of the above doses was orally administrated for two groups, one of them was treated for 5 days and the other group was given the same dose for 30 days. At the end of experiments, the animals were sacrificed for cytogenetic and sperm examination as well as histopathological investigations by using hematoxylin and eosin stains (H and E stains) and electron microscope. Concerning the sperm studies, these studies were confined to 5 days treatment with different dose levels. Moreover, the ultrastructural investigation by electron microscope was restricted to 30 days treatment with drug doses. The results of the dose dependent effect of Clomipramine showed that the treatment with three different doses induced increases of frequencies of chromosome aberrations in bone marrow and spermatocyte cells as compared to control. In addition, mitotic and meiotic activities of somatic and germ cells were declined. The treatments with medium or high doses were more effective for inducing significant increases of chromosome aberrations and significant decreases of cell divisions than treatment with low dose. The effect of high dose was more pronounced for causing such genetic deleterious in respect to effect of medium dose. Moreover, the results of the time dependent effect of Clomipramine observed that the treatment with different dose levels for 30 days led to significant increases of genetic aberrations than treatment for 5 days. Sperm examinations revealed that the treatment with Clomipramine at different dose levels caused significant increase of sperm shape abnormalities and significant decrease in sperm count as compared to control. The adverse effects on sperm shape and count were more obviousness by using the treatments with medium or high doses than those found in treatment with low dose. The group of mice treated with high dose had the highest rate of sperm shape abnormalities and the lowest proportion of sperm count as compared to mice received medium dose. In histopathological investigation, hematoxylin and eosin stains showed that, the using of low dose of Clomipramine for 5 or 30 days caused a little pathological changes in liver tissue. However, using medium and high doses for 5 or 30 days induced severe damages than that observed in mice treated with low dose. The treatment with high dose for 30 days gave the worst results of pathological changes in hepatic cells. Moreover, ultrastructure examination revealed, the mice treated with low dose of Clomipramine had little differences in liver histological architecture as compared to control group. These differences were confined to cytoplasmic inclusions. Whereas, prominent pathological changes in nuclei as well as dilated of rough Endoplasmic Reticulum (rER) were observed in mice treated with medium or high doses of Clomipramine drug. In conclusion, the present study adds evidence that treatments with medium or high doses of Clomipramine have genotoxic effects on somatic and germ cells of mice, as unwanted side effects. However, the using of low dose (especially for short time, 5 days) can be utilized as a therapeutic dose, where it caused relatively similar proportions of genetic, sperm, and histopathological changes as those found in normal control.

Keywords: clomipramine, mice, chromosome aberrations, sperm abnormalities, histopathology

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1288 Self-Assembled Nano Aggregates Based On Polyaspartamide Graft Copolymers for pH-Controlled Release of Doxorubicin

Authors: Van Tran Thi Thuy, Cheol Won Lim, Dukjoon Kim

Abstract:

A series of biodegradable copolymers based on polyaspartamide (PASPAM) were synthesized by grafting hydrophilic O-(2-aminoethyl)-O'-methylpoly(ethylene glycol) (MPEG), hydrophobic cholic acid (CA), and pH-sensitive hydrazine (Hyd) segments on a PASPAM backbone. The hydrazine group was effectively cleaved to release doxorubicin (DOX) conjugated on PASPAM in an acidic environment. The chemical structure of the polymer and the degree of substitution of each graft segment were analyzed using FT-IR and 1H-NMR spectroscopy. The size of the MPEG/Hyd/CA-g-PASPAM copolymer self-aggregates was examined by dynamic light scattering (DLS) and transmission electron microscope (TEM). The mean diameter of the self - aggregates increased from 125 to 200 nm at pH 7.4, as the degree of substitution of CA increased from 10 to 20 %. The release kinetics of DOX was strongly affected by the pH of the releasing medium. While less than 30% of the DOX-loaded was released in about 30 h at pH 7.4, more than 60% was released at pH 5.0 within the same time. The viability tests of human breast cancer cells (MCF-7) and human embryonic kidney cells (293T) show the potential application of MPEG/Hyd/CA-g-PASPAM copolymer self-aggregates in the controlled intracellular delivery for cancer treatments.

Keywords: pH-sensitive, drug delivery, polyaspartamide, self-assembly, nano-aggregates

Procedia PDF Downloads 358
1287 Structural, Elastic, Vibrational and Thermal Properties of Perovskites AHfO3 (a=Ba,Sr,Eu)

Authors: H. Krarcha

Abstract:

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

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1286 Microwave Assisted Synthesis of Ag/ZnO Sub-Microparticles Deposited on Various Cellulose Surfaces

Authors: Lukas Munster, Pavel Bazant, Ivo Kuritka

Abstract:

Zinc oxide sub-micro particles and metallic silver nano particles (Ag/ZnO) were deposited on micro crystalline cellulose surface by a fast, simple and environmentally friendly one-pot microwave assisted solvo thermal synthesis in an open vessel system equipped with an external reflux cooler. In order to increase the interaction between the surface of cellulose and the precipitated Ag/ZnO particles, oxidized form of cellulose (cellulose dialdehyde, DAC) prepared by periodate oxidation of micro crystalline cellulose was added to the reaction mixture of Ag/ZnO particle precursors and untreated micro crystalline cellulose. The structure and morphology of prepared hybrid powder materials were analysed by X-ray diffraction (XRD), energy dispersive analysis (EDX), scanning electron microscopy (SEM) and nitrogen absorption method (BET). Microscopic analysis of the prepared materials treated by ultra-sonication showed that Ag/ZnO particles deposited on the cellulose/DAC sample exhibit increased adhesion to the surface of the cellulose substrate which can be explained by the DAC adhesive effect in comparison with the material prepared without DAC addition.

Keywords: microcrystalline cellulose, microwave synthesis, silver nanoparticles, zinc oxide sub-microparticles, cellulose dialdehyde

Procedia PDF Downloads 478