Search results for: zinc oxid nanotubes
462 Expression of Micro-RNA268 in Zinc Deficient Rice
Authors: Sobia Shafqat, Saeed Ahmad Qaisrani
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MicroRNAs play an essential role in the regulation and development of all processes in most eukaryotes because of their prospective part as mediators controlling cell growth and differentiation towards the exact position of RNAs response in plants under biotic and abiotic factors or stressors. In a few cases, Zn is oblivious poisonous for plants due to its heavy metal status. Some other metals are extremely toxic, like Cd, Hg, and Pb, but these elements require in rice for the programming of genes under abiotic stress resembling Zn stress when micro RNAs268 was importantly introduced in rice. The micro RNAs overexpressed in transgenic plants with an accumulation of a large amount of melanin dialdehyde, hydrogen peroxide, and an excessive quantity of Zn in the seedlings stage. Let out results for rice pliability under Zn stress micro RNAs act as negative controllers. But the role of micro RNA268 act as a modulator in different ecological condition. It has been explained clearly with a long understanding of the role of micro RNA268 under stress conditions; pliability and practically showed outcome to increase plant sufferance under Zn stress because micro RNAs is an intervention technique for gene regulation in gene expression. The proposed study was experimented with by using genetic factors of Zn stress and toxicity effect on rice plants done at District Vehari, Pakistan. The trial was performed randomly with three replications in a complete block design (RCBD). These blocks were controlled with different concentrations of genetic factors. By overexpression of micro RNA268 rice, seedling growth was not stopped under Zn deficiency due to the accumulation of a large amount of melanin dialdehyde, hydrogen peroxide, and an excessive quantity of Zn in their seedlings. Results showed that micro RNA268 act as a negative controller under Zn stress. In the end, under stress conditions, micro RNA268 showed the necessary function in the tolerance of rice plants. The directorial work sketch gave out high agronomic applications and yield outcomes in rice with a specific amount of Zn application.Keywords: micro RNA268, zinc, rice, agronomic approach
Procedia PDF Downloads 61461 Development of (Cu2o-Zno) Binary Oxide Anode for Electrochemical Degradation of Dye
Authors: M. El Hajji, A. Hallaoui, L. Bazzi, A. Benlhachemi, O. Jbara, A. Tara, B. Bakiz, L. Bazzi, M. Hilali
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The objective of this study was the development of zinc-copper binary oxide "Cu2O-ZnO" thin films by the electrochemical method "cathodic electrodeposition" and their uses for the degradation of a basic dye "Congo Red" by direct anodic oxidation. The anode materials synthesized were characterized by X-ray diffraction "XRD" and by scanning electron microscopy "SEM" coupled to EDS.Keywords: Cu2O-ZnO thin films, cathodic electrodeposition, electrodegradation, Congo Red, BDD
Procedia PDF Downloads 343460 Synthesis and Optimization of Bio Metal-Organic Framework with Permanent Porosity
Authors: Tia Kristian Tajnšek, Matjaž Mazaj, Nataša Zabukovec Logar
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Metal-organic frameworks (MOFs) with their specific properties and the possibility of tuning the structure represent excellent candidates for use in the biomedical field. Their advantage lies in large pore surfaces and volumes, as well as the possibility of using bio-friendly or bioactive constituents. So-called bioMOFs are representatives of MOFs, which are constructed from at least one biomolecule (metal, a small bioactive molecule in metal clusters and/or linker) and are intended for bio-application (usually in the field of medicine; most commonly drug delivery). When designing a bioMOF for biomedical applications, we should adhere to some guidelines for an improved toxicological profile of the material. Such as (i) choosing an endogenous/nontoxic metal, (ii) GRAS (generally recognized as safe) linker, and (iii) nontoxic solvents. Design and synthesis of bioNICS-1 (bioMOF of National Institute of Chemistry Slovenia – 1) consider all these guidelines. Zinc (Zn) was chosen as an endogenous metal with an agreeable recommended daily intake (RDI) and LD50 value, and ascorbic acid (Vitamin C) was chosen as a GRAS and active linker. With these building blocks, we have synthesized a bioNICS-1 material. The synthesis was done in ethanol using a solvothermal method. The synthesis protocol was further optimized in three separate ways. Optimization of (i) synthesis parameters to improve the yield of the synthesis, (ii) input reactant ratio and addition of specific modulators for production of larger crystals, and (iii) differing of the heating source (conventional, microwave and ultrasound) to produce nano-crystals. With optimization strategies, the synthesis yield was increased. Larger crystals were prepared for structural analysis with the use of a proper species and amount of modulator. Synthesis protocol was adjusted to different heating sources, resulting in the production of nano-crystals of bioNICS-1 material. BioNICS-1 was further activated in ethanol and structurally characterized, resolving the crystal structure of new material.Keywords: ascorbic acid, bioMOF, MOF, optimization, synthesis, zinc ascorbate
Procedia PDF Downloads 141459 C-Coordinated Chitosan Metal Complexes: Design, Synthesis and Antifungal Properties
Authors: Weixiang Liu, Yukun Qin, Song Liu, Pengcheng Li
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Plant diseases can cause the death of crops with great economic losses. Particularly, those diseases are usually caused by pathogenic fungi. Metal fungicides are a type of pesticide that has advantages of a low-cost, broad antimicrobial spectrum and strong sterilization effect. However, the frequent and wide application of traditional metal fungicides has caused serious problems such as environmental pollution, the outbreak of mites and phytotoxicity. Therefore, it is critically necessary to discover new organic metal fungicides alternatives that have a low metal content, low toxicity, and little influence on mites. Chitosan, the second most abundant natural polysaccharide next to cellulose, was proved to have broad-spectrum antifungal activity against a variety of fungi. However, the use of chitosan was limited due to its poor solubility and weaker antifungal activity compared with commercial fungicide. Therefore, in order to improve the water solubility and antifungal activity, many researchers grafted the active groups onto chitosan. The present work was to combine free metal ions with chitosan, to prepare more potent antifungal chitosan derivatives, thus, based on condensation reaction, chitosan derivative bearing amino pyridine group was prepared and subsequently followed by coordination with cupric ions, zinc ions and nickel ions to synthesize chitosan metal complexes. The calculations by density functional theory (DFT) show that the copper ions and nickel ions underwent dsp2 hybridization, the zinc ions underwent sp3 hybridization, and all of them are coordinated by the carbon atom in the p-π conjugate group and the oxygen atoms in the acetate ion. The antifungal properties of chitosan metal complexes against Phytophthora capsici (P. capsici), Gibberella zeae (G. zeae), Fusarium oxysporum (F. oxysporum) and Botrytis cinerea (B. cinerea) were also assayed. In addition, a plant toxicity experiment was carried out. The experiments indicated that the derivatives have significantly enhanced antifungal activity after metal ions complexation compared with the original chitosan. It was shown that 0.20 mg/mL of O-CSPX-Cu can 100% inhibit the growth of P. capsici and 0.20 mg/mL of O-CSPX-Ni can 87.5% inhibit the growth of B. cinerea. In general, their activities are better than the positive control oligosaccharides. The combination of the pyridine formyl groups seems to favor biological activity. Additionally, the ligand fashion was precisely analyzed, and the results revealed that the copper ions and nickel ions underwent dsp2 hybridization, the zinc ions underwent sp3 hybridization, and the carbon atoms of the p-π conjugate group and the oxygen atoms of acetate ion are involved in the coordination of metal ions. The phytotoxicity assay of O-CSPX-M was also conducted, unlike the traditional metal fungicides, the metal complexes were not significantly toxic to the leaves of wheat. O-CSPX-Zn can even increase chlorophyll content in wheat leaves at 0.40 mg/mL. This is mainly because chitosan itself promotes plant growth and counteracts the phytotoxicity of metal ions. The chitosan derivative described here may lend themselves to future applicative studies in crop protection.Keywords: coordination, chitosan, metal complex, antifungal properties
Procedia PDF Downloads 317458 Synthesis and Characterization of High-Aspect-Ratio Hematite Nanostructures for Solar Water Splitting
Authors: Paula Quiterio, Arlete Apolinario, Celia T. Sousa, Joao Azevedo, Paula Dias, Adelio Mendes, Joao P. Araujo
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Nowadays one of the mankind's greatest challenges has been the supply of low-cost and environmentally friendly energy sources as an alternative to non-renewable fossil fuels. Hydrogen has been considered a promising solution, representing a clean and low-cost fuel. It can be produced directly from clean and abundant resources, such as sunlight and water, using photoelectrochemical cells (PECs), in a process that mimics the nature´s photosynthesis. Hematite (alpha-Fe2O3) has attracted considerable attention as a promising photoanode for solar water splitting, due to its high chemical stability, nontoxicity, availability and low band gap (2.2 eV), which allows reaching a high thermodynamic solar-to-hydrogen efficiency of 16.8 %. However, the main drawbacks of hematite such as the short hole diffusion length and the poor conductivity that lead to high electron-hole recombination result in significant PEC efficiency losses. One strategy to overcome these limitations and to increase the PEC efficiency is to use 1D nanostructures, such as nanotubes (NTs) and nanowires (NWs), which present high aspect ratios and large surface areas providing direct pathways for electron transport up to the charge collector and minimizing the recombination losses. In particular, due to the ultrathin walls of the NTs, the holes can reach the surface faster than in other nanostructures, representing a key factor for the NTs photoresponse. In this work, we prepared hematite NWs and NTs, respectively by hydrothermal process and electrochemical anodization. For hematite NWs growing, we studied the effect of variable hydrothermal conditions, different annealing temperatures and time, and the use of Ti and Sn dopants on the morphology and PEC performance. The crystalline phase characterization by X-ray diffraction was crucial to distinguish the formation of hematite and other iron oxide phases, alongside its effect on the photoanodes conductivity and consequent PEC efficiency. The conductivity of the as-prepared NWs is very low, in the order of 10-5 S cm-1, but after doping and annealing optimization it increased by a factor of 105. A high photocurrent density of 1.02 mA cm-2 at 1.45 VRHE was obtained under simulated sunlight, which is a very promising value for this kind of hematite nanostructures. The stability of the photoelectrodes was also tested, presenting good stability after several J-V measurements over time. The NTs, synthesized by fast anodizations with potentials ranging from 20-100 V, presented a linear growth of the NTs pore walls, with very low thicknesses from 10 - 18 nm. These preliminary results are also very promising for the use of hematite photoelectrodes on PEC hydrogen applications.Keywords: hematite, nanotubes, nanowires, photoelectrochemical cells
Procedia PDF Downloads 229457 Synthesis, Characterization and Photocatalytic Activity of Electrospun Zinc and/or Titanium Oxide Nanofibers for Methylene Blue Degradation
Authors: Zainab Dahrouch, Beatrix Petrovičová, Claudia Triolo, Fabiola Pantò, Angela Malara, Salvatore Patanè, Maria Allegrini, Saveria Santangelo
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Synthetic dyes dispersed in water cause environmental damage and have harmful effects on human health. Methylene blue (MB) is broadly used as a dye in the textile, pharmaceutical, printing, cosmetics, leather, and food industries. The complete removal of MB is difficult due to the presence of aromatic rings in its structure. The present study is focused on electrospun nanofibers (NFs) with engineered architecture and surface to be used as catalysts for the photodegradation of MB. Ti and/or Zn oxide NFs are produced by electrospinning precursor solutions with different Ti: Zn molar ratios (from 0:1 to 1:0). Subsequent calcination and cooling steps are operated at fast rates to generate porous NFs with capture centers to reduce the recombination rate of the photogenerated charges. The comparative evaluation of the NFs as photocatalysts for the removal of MB from an aqueous solution with a dye concentration of 15 µM under UV irradiation shows that the binary (wurtzite ZnO and anatase TiO₂) oxides exhibit higher catalytic activity compared to ternary (ZnTiO₃ and Zn₂TiO₄) oxides. The higher band gap and lower crystallinity of the ternary oxides are responsible for their lower photocatalytic activity. It has been found that the optimal load for the wurtzite ZnO is 0.66 mg mL⁻¹, obtaining a degradation rate of 7.94.10⁻² min⁻¹. The optimal load for anatase TiO₂ is lower (0.33 mg mL⁻¹) and the corresponding rate constant (1.12×10⁻¹ min⁻¹) is higher. This finding (higher activity with lower load) is of crucial importance for the scaling up of the process on an industrial scale. Indeed, the anatase NFs outperform even the commonly used P25-TiO₂ benchmark. Besides, they can be reused twice without any regeneration treatment, with 5.2% and 18.7% activity decrease after second and third use, respectively. Thanks to the scalability of the electrospinning technique, this laboratory-scale study provides a perspective towards the sustainable large-scale manufacture of photocatalysts for the treatment of industry effluents.Keywords: anatase, capture centers, methylene blue dye, nanofibers, photodegradation, zinc oxide
Procedia PDF Downloads 157456 UV Resistibility of a Carbon Nanofiber Reinforced Polymer Composite
Authors: A. Evcin, N. Çiçek Bezir, R. Duman, N. Duman
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Nowadays, a great concern is placed on the harmfulness of ultraviolet radiation (UVR) which attacks human bodies. Nanocarbon materials, such as carbon nanotubes (CNTs), carbon nanofibers (CNFs) and graphene, have been considered promising alternatives to shielding materials because of their excellent electrical conductivities, very high surface areas and low densities. In the present work, carbon nanofibers have been synthesized from solutions of Polyacrylonitrile (PAN)/ N,N-dimethylformamide (DMF) by electrospinning method. The carbon nanofibers have been stabilized by oxidation at 250 °C for 2 h in air and carbonized at 750 °C for 1 h in H2/N2. We present the fabrication and characterization of transparent and ultraviolet (UV) shielding CNF/polymer composites. The content of CNF filler has been varied from 0.2% to 0.6 % by weight. UV Spectroscopy has been performed to study the effect of composition on the transmittance of polymer composites.Keywords: electrospinning, carbon nanofiber, characterization, composites, nanofiber, ultraviolet radiation
Procedia PDF Downloads 225455 Carbon Nanocomposites : Structure, Characterization and Environmental Application
Authors: Bensacia Nabila, Hadj-Ziane Amel, Sefah Karima
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Carbon nanocomposites have received more attention in the last years in view of their special properties such as low density, high specific surface area, and thermal and mechanical stability. Taking into account the importance of these materials, many studies aimed at improving the synthesis process have been conducted. However, the presence of impurities could affect significantly the properties of these materials, and the characterization of these compounds is an important challenge to assure the quality of the new carbon nanocomposites. The present study aims to develop a new recyclable decontaminating material for dyes removal. This new material consists of an active element based on carbon nanotubes wrapped in a microcapsule of iron oxide. The adsorbent is characterized by Transmission electron microscopy, X-ray diffraction and the surface area was measured by the BET method.Keywords: carbon nanocomposite, chitozen, elimination, dyes
Procedia PDF Downloads 321454 Investigation on the Effect of Titanium (Ti) Plus Boron (B) Addition to the Mg-AZ31 Alloy in the as Cast and After Extrusion on Its Metallurgical and Mechanical Characteristics
Authors: Adnan I. O. Zaid, Raghad S. Hemeimat
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Magnesium - aluminum alloys are versatile materials which are used in manufacturing a number of engineering and industrial parts in the automobile and aircraft industries due to their strength – to –weight -ratio. Against these preferable characteristics, magnesium is difficult to deform at room temperature therefore it is alloyed with other elements mainly Aluminum and Zinc to add some required properties particularly for their high strength - to -weight ratio. Mg and its alloys oxidize rapidly therefore care should be taken during melting or machining them; but they are not fire hazardous. Grain refinement is an important technology to improve the mechanical properties and the micro structure uniformity of the alloys. Grain refinement has been introduced in early fifties; when Cibula showed that the presence of Ti, and Ti+ B, produced a great refining effect in Al. since then it became an industrial practice to grain refine Al. Most of the published work on grain refinement was directed toward grain refining Al and Zinc alloys; however, the effect of the addition of rare earth material on the grain size or the mechanical behavior of Mg alloys has not been previously investigated. This forms the main objective of the research work; where, the effect of Ti addition on the grain size, mechanical behavior, ductility, and the extrusion force & energy consumed in forward extrusion of Mg-AZ31 alloy is investigated and discussed in two conditions, first in the as cast condition and the second after extrusion. It was found that addition of Ti to Mg- AZ31 alloy has resulted in reduction of its grain size by 14%; the reduction in grain size after extrusion was much higher. However the increase in Vicker’s hardness was 3% after the addition of Ti in the as cast condition, and higher values for Vicker’s hardness were achieved after extrusion. Furthermore, an increase in the strength coefficient by 36% was achieved with the addition of Ti to Mg-AZ31 alloy in the as cast condition. Similarly, the work hardening index was also increased indicating an enhancement of the ductility and formability. As for the extrusion process, it was found that the force and energy required for the extrusion were both reduced by 57% and 59% with the addition of Ti.Keywords: cast condition, direct extrusion, ductility, MgAZ31 alloy, super - plasticity
Procedia PDF Downloads 454453 Molecular Dynamics Analysis onI mpact Behaviour of Carbon Nanotubes and Graphene Sheets
Authors: Sajjad Seifoori
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Impact behavior of striker on graphene sheet and carbon nanotube is investigated based on molecular dynamics (MD) simulations. A MD simulation is conducted to obtain the maximum dynamic deflections of a square and rectangular single-layered graphene sheets (SLGSs) with various values of side-length and striker parameter. Effect of (i) chirality, (ii) graphene side-length and nanotube length, (iii) striker mass on the maximum dynamic deflections of graphene and nanotube are investigated. The effect of different types of boundary condition on the maximum dynamic deflections is studied for zigzag and armchair SWCNTs with various aspect ratios (Length/Diameter).Keywords: impact, molecular dynamic, graphene, spring mass
Procedia PDF Downloads 329452 Studies on Radio Frequency Sputtered Copper Zinc Tin Sulphide Absorber Layers for Thin Film Solar Cells
Authors: G. Balaji, R. Balasundaraprabhu, S. Prasanna, M. D. Kannan, K. Sivakumaran, David Mcilroy
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Copper Zin tin sulphide (Cu2ZnSnS4 or CZTS) is found to be better alternative to Copper Indium gallium diselenide as absorber layers in thin film based solar cells due to the utilisation of earth-abundant materials in the midst of lower toxicity. In the present study, Cu2ZnSnS4 thin films were prepared on soda lime glass using (CuS, ZnS, SnS) targets and were deposited by three different stacking orders, using RF Magnetron sputtering. The substrate temperature was fixed at 300 °C during the depositions. CZTS thin films were characterized using X-ray diffraction, X-ray photoelectron spectroscopy, Raman spectroscopy and UV-Vis-NIR spectroscopy. All the samples exhibited X-ray peaks pertaining to (112) kesterite phase of CZTS, along with the presence of a predominant wurtzite CZTS phase. X-ray photoelectron spectroscopy revealed the presence of all the elements in all the samples. The change in stacking order clearly shows that it affects the structural and phase properties of the films. Relative atomic concentrations of Zn, Cu, Sn and S, which are determined by high-resolution XPS core level spectra integrated peak areas revealed that the CZTS films exhibit inhomogeneity in both stoichiometry and elemental composition. Raman spectroscopy studies on the film showed the presence of CZTS phase. The energy band gap of the CZTS thin films was found to be in the range of 1.5 eV to 1.6 eV. The films were then annealed at 450 °C for 5 hrs and it was found that the predominant nature of the X-ray peaks has transformed from Wurtzite to Kesterite phase which is highly desirable for absorber layers in thin film solar cells. The optimized CZTS layer was used as an absorber layer in thin film solar cells. ZnS and CdS were used as buffer layers which in turn prepared by Hot wall epitaxy technique. Gallium doped Zinc oxide was used as a transparent conducting oxide. The solar cell structure Glass/Mo/CZTS/CdS or ZnS/GZO has been fabricated, and solar cell parameters were measured.Keywords: earth-abundant, Kesterite, RF sputtering, thin film solar cells
Procedia PDF Downloads 280451 Synergistic Effect of Plant Growth Promoting Bacteria and Arbuscular Mycorrhizal Fungi to Enhance Wheat Grain Yield, Biofortification and Soil Health: A Field Study
Authors: Radheshyam Yadav, Ramakrishna Wusirika
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Plant Growth Promoting Bacteria (PGPB) and Arbuscular Mycorrhizal (AM) Fungi are ubiquitous in soil and often very critical for crop yield and agriculture sustainability, and this has motivated the agricultural practices to support and promote PGPB and AM Fungi in agriculture. PGPB can be involved in a range of processes that affect Nitrogen (N) and Phosphorus (P) transformations in soil and thus influence nutrient availability and uptake to the plants. A field study with two wheat cultivars, HD-3086, and HD-2967 was performed in Malwa region, Bathinda of Punjab, India, to evaluate the effect of native and non-native PGPB alone and in combination with AM fungi as an inoculant on wheat grain yield, nutrient uptake and soil health parameters (dehydrogenase, urease, β‐glucosidase). Our results showed that despite an early insignificant increase in shoot length, plants treated with PGPB (Bacillus sp.) and AM Fungi led to a significant increase in shoot growth at maturity, aboveground biomass, nitrogen (45% - 40%) and phosphorus (40% - 34%) content in wheat grains relative to untreated control plants. Similarly, enhanced grain yield and nutrients uptake i.e. copper (27.15% - 36.25%) iron (43% - 53%) and zinc (44% - 47%) was recorded in PGPB and AM Fungi treated plants relative to untreated control. Overall, inoculation with native PGPB alone and in combination with AM Fungi provided benefits to enhance grain yield, wheat biofortification, and improved soil fertility, despite this effect varied depending on different PGPB isolates and wheat cultivars. These field study results provide evidence of the benefits of agricultural practices involving native PGPB and AM Fungi to the plants. These native strains and AM Fungi increased accumulations of copper, iron, and zinc in wheat grains, enhanced grain yield, and soil fertility.Keywords: AM Fungi, biofortification, PGPB, soil microbial enzymes
Procedia PDF Downloads 325450 Structural Properties of CuCl, CuBr, and CuI Compounds under Hydrostatic Pressure
Authors: S. Louhibi-Fasla, H. Rekab Djabri, H. Achour
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The aim of this work is to investigate the structural phase-transitions and electronic properties of copper halides. Our calculations were performed within the PLW extension to the first principle FPLMTO method, which enables an accurate treatment of all kinds of structures including the open ones. Results are given for lattice parameters, bulk modulus and its first derivatives in five different surface phases, and are compared with the available theoretical and experimental data. In the zinc-blende (B3) and PbO (B10) phases, the fundamental gap remains direct with both the top of VB and the bottom of CB located at Γ.Keywords: FPLMTO, structural properties, Copper halides, phase transitions, ground state phase
Procedia PDF Downloads 430449 A Study on ZnO Nanoparticles Properties: An Integration of Rietveld Method and First-Principles Calculation
Authors: Kausar Harun, Ahmad Azmin Mohamad
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Zinc oxide (ZnO) has been extensively used in optoelectronic devices, with recent interest as photoanode material in dye-sensitize solar cell. Numerous methods employed to experimentally synthesized ZnO, while some are theoretically-modeled. Both approaches provide information on ZnO properties, but theoretical calculation proved to be more accurate and timely effective. Thus, integration between these two methods is essential to intimately resemble the properties of synthesized ZnO. In this study, experimentally-grown ZnO nanoparticles were prepared by sol-gel storage method with zinc acetate dihydrate and methanol as precursor and solvent. A 1 M sodium hydroxide (NaOH) solution was used as stabilizer. The optimum time to produce ZnO nanoparticles were recorded as 12 hours. Phase and structural analysis showed that single phase ZnO produced with wurtzite hexagonal structure. Further work on quantitative analysis was done via Rietveld-refinement method to obtain structural and crystallite parameter such as lattice dimensions, space group, and atomic coordination. The lattice dimensions were a=b=3.2498Å and c=5.2068Å which were later used as main input in first-principles calculations. By applying density-functional theory (DFT) embedded in CASTEP computer code, the structure of synthesized ZnO was built and optimized using several exchange-correlation functionals. The generalized-gradient approximation functional with Perdew-Burke-Ernzerhof and Hubbard U corrections (GGA-PBE+U) showed the structure with lowest energy and lattice deviations. In this study, emphasize also given to the modification of valence electron energy level to overcome the underestimation in DFT calculation. Both Zn and O valance energy were fixed at Ud=8.3 eV and Up=7.3 eV, respectively. Hence, the following electronic and optical properties of synthesized ZnO were calculated based on GGA-PBE+U functional within ultrasoft-pseudopotential method. In conclusion, the incorporation of Rietveld analysis into first-principles calculation was valid as the resulting properties were comparable with those reported in literature. The time taken to evaluate certain properties via physical testing was then eliminated as the simulation could be done through computational method.Keywords: density functional theory, first-principles, Rietveld-refinement, ZnO nanoparticles
Procedia PDF Downloads 309448 Pressure Induced Phase Transition of Semiconducting Alloy TlxGa1-xAs
Authors: Madhu Sarwan, Ritu Dubey, Sadhna Singh
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We have investigated the structural phase transition from Zinc-Blende (ZB) to Rock-Salt (RS) structure of TlxGa1-xAs by using Interaction Potential Model (IPM). The IPM consists of Coulomb interaction, Three-Body Interaction (TBI), Van Der Wall (vdW) interaction and overlap repulsive short range interaction. The structural phase transition has been computed by using the vegard’s law. The volume collapse is also computed for this alloy. We have also investigated the second order elastic constants with composition for the alloy TlxGa1-xAs.Keywords: III-V alloy, elastic moduli, phase transition, semiconductors
Procedia PDF Downloads 543447 Study on Accumulation of Heavy Metals in Sweet Potato, Grown in Industrially Polluted Regions
Authors: Violina Angelova, Galina Pevicharova
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A comparative research had been carried out to allow us to determine the quantities and the centers of accumulation of Pb, Cu, Zn and Cd in the vegetative and reproductive organs of the sweet potatoes and to ascertain the possibilities for growing them on soils, polluted with heavy metals. The experiments were performed on agricultural fields contaminated by the (1) Non-Ferrous-Metal Works near Plovdiv, (2) Lead and Zinc Complex near Kardjali and (3) a copper smelter near Pirdop, Bulgaria. The soils used in this experiment were characterized by acid, neutral and slightly alkaline reaction, loamy texture and a moderate content of organic matter. The total content of Zn, Pb, and Cd was high and exceeded the limit value in agriculture soils. Sweet potatoes were in a 2-year rotation scheme on three blocks in the experimental field. On reaching commercial ripeness the sweet potatoes were gathered and the contents of heavy metals in their different parts – root, tuber (peel and core), leaves and stems, were determined after microwave mineralization. The quantitative measurements were carried out with inductively coupled plasma atomic emission spectroscopy. The contamination of the sweet potatoes was due mainly to the presence of heavy metals in the soil, which entered the plants through their root system, as well as by diffusion through the peel. Pb, Cu, Zn, and Cd were selectively accumulated in the underground parts of the sweet potatoes, and most of all in the root system and the peel. Heavy metals have an impact on the development and productivity of the sweet potatoes. The high anthropogenic contamination leads to an increased assimilation of heavy metals which reduces the yield and the quality of the production of sweet potatoes, as well as leads to decrease of the absolute dry substance and the quantity of sugars in sweet potatoes. Sweet potatoes could be grown on soils, which are light to medium polluted with lead, zinc, and cadmium, as they do not accumulate these elements. On heavily polluted soils, however, (Pb – 1504 mg/kg, Zn – 3322 mg/kg, Cd – 47 mg/kg) the growing of sweet potatoes is not allowed, as the accumulation of Pb and Cd in the core of the potatoes exceeds the Maximum Acceptable Concentration. Acknowledgment: The authors gratefully acknowledge the financial support by the Bulgarian National Science Fund (Project DFNI DH04/9).Keywords: heavy metals, polluted soils, sweet potatoes, uptake
Procedia PDF Downloads 212446 Improved Mechanical and Electrical Properties and Thermal Stability of Post-Consumer Polyethylene Terephthalate Glycol Containing Hybrid System of Nanofillers
Authors: Iman Taraghi, Sandra Paszkiewicz, Daria Pawlikowska, Anna Szymczyk, Izabela Irska, Rafal Stanik, Amelia Linares, Tiberio A. Ezquerra, Elżbieta Piesowicz
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Currently, the massive use of thermoplastic materials in industrial applications causes huge amounts of polymer waste. The poly (ethylene glycol-co-1,4-cyclohexanedimethanol terephthalate) (PET-G) has been widely used in food packaging and polymer foils. In this research, the PET-G foils have been recycled and reused as a matrix to combine with different types of nanofillers such as carbon nanotubes, graphene nanoplatelets, and nanosized carbon black. The mechanical and electrical properties, as well as thermal stability and thermal conductivity of the PET-G, improved along with the addition of the aforementioned nanofillers and hybrid system of them.Keywords: polymer hybrid nanocomposites, carbon nanofillers, recycling, physical performance
Procedia PDF Downloads 136445 Comparative Studies on Thin Film of ZnO Deposited by Spray Pyrolysis and Sputtering Technique
Authors: Musa Momoh, A. U. Moreh, A. M. Bayawa, Sanusi Abdullahi, I. Atiku
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In this study, thin films of ZnO were synthesized by two techniques namely RF sputtering and spray pyrolysis. The films were deposited on corning glass. The primary materials used are 99.99% pure. The optical and structural properties of the samples were studied. It has been noted that the samples deposited by Spray pyrolysis have and average transmittance, refractive index and extinction coefficient as 80-90%, 1.33-1.44 and 13.11-27.52 respectively. Those deposited by sputtering method are 34-80%, 1.51-1.52 and 3.15-3.28. The XRD patterns of the samples show that they are polycrystalline.Keywords: zinc oxide, spray pyrolysis, rf sputtering, optical properties, electrical properties
Procedia PDF Downloads 266444 Zinc Sorption by Six Agricultural Soils Amended with Municipal Biosolids
Authors: Antoine Karam, Lotfi Khiari, Bruno Breton, Alfred Jaouich
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Anthropogenic sources of zinc (Zn), including industrial emissions and effluents, Zn–rich fertilizer materials and pesticides containing Zn, can contribute to increasing the concentration of soluble Zn at levels toxic to plants in acid sandy soils. The application of municipal sewage sludge or biosolids (MBS) which contain metal immobilizing agents on coarse-textured soils could improve the metal sorption capacity of the low-CEC soils. The purpose of this experiment was to evaluate the sorption of Zn in surface samples (0-15 cm) of six Quebec (Canada) soils amended with MBS (pH 6.9) from Val d’Or (Quebec, Canada). Soil samples amended with increasing amounts (0 to 20%) of MBS were equilibrated with various amounts of Zn as ZnCl2 in 0.01 M CaCl2 for 48 hours at room temperature. Sorbed Zn was calculated from the difference between the initial and final Zn concentration in solution. Zn sorption data conformed to the linear form of Freundlich equation. The amount of sorbed Zn increased considerably with increasing MBS rate. Analysis of variance revealed a highly significant effect (p ≤ 0.001) of soil texture and MBS rate on the amount of sorbed Zn. The average values of the Zn-sorption capacity of MBS-amended coarse-textured soils were lower than those of MBS-amended fine textured soils. The two sandy soils (86-99% sand) amended with MBS retained 2- to 5-fold Zn than those without MBS (control). Significant Pearson correlation coefficients between the Zn sorption isotherm parameter, i.e. the Freundlich sorption isotherm (KF), and commonly measured physical and chemical entities were obtained. Among all the soil properties measured, soil pH gave the best significant correlation coefficients (p ≤ 0.001) for soils receiving 0, 5 and 10% MBS. Furthermore, KF values were positively correlated with soil clay content, exchangeable basic cations (Ca, Mg or K), CEC and clay content to CEC ratio. From these results, it can be concluded that (i) municipal biosolids provide sorption sites that have a strong affinity for Zn, (ii) both soil texture, especially clay content, and soil pH are the main factors controlling anthropogenic Zn sorption in the municipal biosolids-amended soils, and (iii) the effect of municipal biosolids on Zn sorption will be more pronounced for a sandy soil than for a clay soil.Keywords: metal, recycling, sewage sludge, trace element
Procedia PDF Downloads 284443 A Preliminary Research on Constituted Rules of Settlement Housing Alterations of Chinese New Village in Malaysia: A Study of Ampang New Village, Selangor
Authors: Song Hung Chi, Lee Chun Benn
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Follow by the “A Research on Types of Settlement Housing Alterations of Chinese New Village in Malaysia- A Study in Ampang New Village, Selangor” preliminary informed that the main factors for expansion and enlargement suitably due to the needs of user's life and restoration purpose. The alterations behavior generally derived at the rear position of main house with different types of derivatives, the averages expansion area are not exceeding of 100㎡, while building materials used were wooden, wooden structure, and zinc which are non-permanent building materials. Therefore, a subsequent studies taken in this paper, further to analyze the drawing with summarize method, to explore the derived forms and the constituted rules of housing alterations in Ampang Village, as a more complete presentation of housing alterations in New Village. Firstly, classified the existing housing alterations into three types by using summarize method, which are Type 1, Additional of Prototype House; Type 2, Expansion of Prototype House; and Type 3, Diffusion of Additional. The results shows that the derivative mode of alterations can be divided into the use of "continuous wall" or "non-continuous wall," this will affects the structural systems and roof styles of alterations, and formed the different layers of interior space with "stages" and "continuity". On the aspects of spatial distribution, sacrificial area as a prescriptive function of space, it was mostly remains in the original location which in the center of living area after alterations. It is an important characteristic in a New Village house, reflecting the traditional Ethics of Hakka Chinese communities in the settlement. In addition, wooden as the main building materials of constituted rules for the prototype house, although there were appeared other building materials, such as cement, brick, glass, metal and zinc after alterations, but still mostly as "wooden house" pattern. Result show because of the economy of village does not significantly improve, and also forming the similarity types in alterations and constructions of the additional building with the existing. It did not significantly improve on the quality of living, but only increased the area of usage space.Keywords: Ampang new village, derived forms, constituted rules, alterations
Procedia PDF Downloads 320442 Multi-Walled Carbon Nanotube Based Water Filter for Virus Pathogen Removal
Authors: K. Domagala, D. Kata, T. Graule
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Diseases caused by contaminated drinking water are the worldwide problem, which leads to the death and severe illnesses for hundreds of millions million people each year. There is an urgent need for efficient water treatment techniques for virus pathogens removal. The aim of the research was to develop safe and economic solution, which help with the water treatment. In this study, the synthesis of copper-based multi-walled carbon nanotube composites is described. Proposed solution utilize combination of a low-cost material with a high active surface area and copper antiviral properties. Removal of viruses from water was possible by adsorption based on electrostatic interactions of negatively charged virus with a positively charged filter material.Keywords: multi walled carbon nanotubes, water purification, virus removal, water treatment
Procedia PDF Downloads 131441 Addressing Food Grain Losses in India: Energy Trade-Offs and Nutrition Synergies
Authors: Matthew F. Gibson, Narasimha D. Rao, Raphael B. Slade, Joana Portugal Pereira, Joeri Rogelj
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Globally, India’s population is among the most severely impacted by nutrient deficiency, yet millions of tonnes of food are lost before reaching consumers. Across food groups, grains represent the largest share of daily calories and overall losses by mass in India. If current losses remain unresolved and follow projected population rates, we estimate, by 2030, losses from grains for human consumption could increase by 1.3-1.8 million tonnes (Mt) per year against current levels of ~10 Mt per year. This study quantifies energy input to minimise storage losses across India, responsible for a quarter of grain supply chain losses. In doing so, we identify and explore a Sustainable Development Goal (SDG) triplet between SDG₂, SDG₇, and SDG₁₂ and provide insight for development of joined up agriculture and health policy in the country. Analyzing rice, wheat, maize, bajra, and sorghum, we quantify one route to reduce losses in supply chains, by modelling the energy input to maintain favorable climatic conditions in modern silo storage. We quantify key nutrients (calories, protein, zinc, iron, vitamin A) contained within these losses and calculate roughly how much deficiency in these dietary components could be reduced if grain losses were eliminated. Our modelling indicates, with appropriate uncertainty, maize has the highest energy input intensity for storage, at 110 kWh per tonne of grain (kWh/t), and wheat the lowest (72 kWh/t). This energy trade-off represents 8%-16% of the energy input required in grain production. We estimate if grain losses across the supply chain were saved and targeted to India’s nutritionally deficient population, average protein deficiency could reduce by 46%, calorie by 27%, zinc by 26%, and iron by 11%. This study offers insight for development of Indian agriculture, food, and health policy by first quantifying and then presenting benefits and trade-offs of tackling food grain losses.Keywords: energy, food loss, grain storage, hunger, India, sustainable development goal, SDG
Procedia PDF Downloads 129440 Improved Visible Light Activities for Degrading Pollutants on ZnO-TiO2 Nanocomposites Decorated with C and Fe Nanoparticles
Authors: Yuvraj S. Malghe, Atul B. Lavand
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In recent years, semiconductor photocatalytic degradation processes have attracted a lot of attention and are used widely for the destruction of organic pollutants present in waste water. Among various semiconductors, titanium dioxide (TiO2) is the most popular photocatalyst due to its excellent chemical stability, non-toxicity, relatively low cost and high photo-oxidation power. It has been known that zinc oxide (ZnO) with band gap energy 3.2 eV is a suitable alternative to TiO2 due to its high quantum efficiency, however it corrodes in acidic medium. Unfortunately TiO2 and ZnO both are active only in UV light due to their wide band gaps. Sunlight consist about 5-7% UV light, 46% visible light and 47% infrared radiation. In order to utilize major portion of sunlight (visible spectrum), it is necessary to modify the band gap of TiO2 as well as ZnO. This can be done by several ways such as semiconductor coupling, doping the material with metals/non metals. Doping of TiO2 using transition metals like Fe, Co and non-metals such as N, C or S extends its absorption wavelengths from UV to visible region. In the present work, we have synthesized ZnO-TiO2 nanocomposite using reverse microemulsion method. Visible light photocatalytic activity of synthesized nanocomposite was investigated for degradation of aqueous solution of malachite green (MG). To increase the photocatalytic activity of ZnO-TiO2 nanocomposite, it is decorated with C and Fe. Pure, carbon (C) doped and carbon, iron(C, Fe) co-doped nanosized ZnO-TiO2 nanocomposites were synthesized using reverse microemulsion method. These composites were characterized using, X-ray diffraction (XRD), Energy dispersive X-ray spectroscopy (EDX), Scanning electron microscopy (SEM), UV visible spectrophotometery and X-ray photoelectron spectroscopy (XPS). Visible light photocatalytic activities of synthesized nanocomposites were investigated for degradation of aqueous malachite green (MG) solution. C, Fe co-doped ZnO-TiO2 nanocomposite exhibit better photocatalytic activity and showed threefold increase in photocatalytic activity. Effect of amount of catalyst, pH and concentration of MG solution on the photodegradation rate is studied. Stability and reusability of photocatalyst is also studied. C, Fe decorated ZnO-TiO2 nanocomposite shows threefold increase in photocatalytic activity.Keywords: malachite green, nanocomposite, photocatalysis, titanium dioxide, zinc oxide
Procedia PDF Downloads 284439 Investigation of Different Electrolyte Salts Effect on ZnO/MWCNT Anode Capacity in LIBs
Authors: Şeyma Dombaycıoğlu, Hilal Köse, Ali Osman Aydın, Hatem Akbulut
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Rechargeable lithium ion batteries (LIBs) have been considered as one of the most attractive energy storage choices for laptop computers, electric vehicles and cellular phones owing to their high energy and power density. Compared with conventional carbonaceous materials, transition metal oxides (TMOs) have attracted great interests and stand out among versatile novel anode materials due to their high theoretical specific capacity, wide availability and good safety performance. ZnO, as an anode material for LIBs, has a high theoretical capacity of 978 mAh g-1, much higher than that of the conventional graphite anode (∼370 mAhg-1). However, several major problems such as poor cycleability, resulting from the severe volume expansion and contraction during the alloying-dealloying cycles with Li+ ions and the associated charge transfer process, the pulverization and the agglomeration of individual particles, which drastically reduces the total entrance/exit sites available for Li+ ions still hinder the practical use of ZnO powders as an anode material for LIBs. Therefore, a great deal of effort has been devoted to overcome these problems, and many methods have been developed. In most of these methods, it is claimed that carbon nanotubes (CNTs) will radically improve the performance of batteries, because their unique structure may especially enhance the kinetic properties of the electrodes and result in an extremely high specific charge compared with the theoretical limits of graphitic carbon. Due to outstanding properties of CNTs, MWCNT buckypaper substrate is considered a buffer material to prevent mechanical disintegration of anode material during the battery applications. As the bridge connecting the positive and negative electrodes, the electrolyte plays a critical role affecting the overall electrochemical performance of the cell including rate, capacity, durability and safety. Commercial electrolytes for Li-ion batteries normally consist of certain lithium salts and mixed organic linear and cyclic carbonate solvents. Most commonly, LiPF6 is attributed to its remarkable features including high solubility, good ionic conductivity, high dissociation constant and satisfactory electrochemical stability for commercial fabrication. Besides LiPF6, LiBF4 is well known as a conducting salt for LIBs. LiBF4 shows a better temperature stability in organic carbonate based solutions and less moisture sensitivity compared to LiPF6. In this work, free standing zinc oxide (ZnO) and multiwalled carbon nanotube (MWCNT) nanocomposite materials were prepared by a sol gel technique giving a high capacity anode material for lithium ion batteries. Electrolyte solutions (including 1 m Li+ ion) were prepared with different Li salts in glove box. For this purpose, LiPF6 and LiBF4 salts and also mixed of these salts were solved in EC:DMC solvents (1:1, w/w). CR2016 cells were assembled by using these prepared electrolyte solutions, the ZnO/MWCNT buckypaper nanocomposites as working electrodes, metallic lithium as cathode and polypropylene (PP) as separator. For investigating the effect of different Li salts on the electrochemical performance of ZnO/MWCNT nanocomposite anode material electrochemical tests were performed at room temperature.Keywords: anode, electrolyte, Li-ion battery, ZnO/MWCNT
Procedia PDF Downloads 231438 Experimental and Numerical Analysis on Enhancing Mechanical Properties of CFRP Adhesive Joints Using Hybrid Nanofillers
Authors: Qiong Rao, Xiongqi Peng
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In this work, multi-walled carbon nanotubes (MWCNTs) and graphene nanoplates (GNPs) were dispersed into epoxy adhesive to investigate their synergy effects on the shear properties, mode I and mode II fracture toughness of unidirectional composite bonded joints. Testing results showed that the incorporation of MWCNTs and GNPs significantly improved the shear strength, the mode I and mode II fracture toughness by 36.6%, 45% and 286%, respectively. In addition, the fracture surfaces of the bonding area as well as the toughening mechanism of nanofillers were analyzed. Finally, a nonlinear cohesive/friction coupled model for delamination analysis of adhesive layer under shear and normal compression loadings was proposed and implemented in ABAQUS/Explicit via user subroutine VUMAT.Keywords: nanofillers, adhesive joints, fracture toughness, cohesive zone model
Procedia PDF Downloads 133437 Geochemical and Petrological Survey in Northern Ethiopia Basement Rocks for Investigation of Gold and Base Metal Mineral Potential in Finarwa, Southeast Tigray, Ethiopia
Authors: Siraj Beyan Mohamed, Woldia University
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The study is accompanied in northern Ethiopian basement rocks, Finarwa area, and its surrounding areas, south eastern Tigray. From the field observations, the geology of the area haven been described and mapped based on mineral composition, texture, structure, and colour of both fresh and weather rocks. Inductively coupled plasma mass spectrometry (ICP-MS) and atomic absorption spectrometry (AAS) have conducted to analysis gold and base metal mineralization. The ore mineral under microscope are commonly base metal sulphides pyrrhotite, Chalcopyrite, pentilanditeoccurring in variable proportions. Galena, chalcopyrite, pyrite, and gold mineral are hosted in quartz vein. Pyrite occurs both in quartz vein and enclosing rocks as a primary mineral. The base metal sulfides occur as disseminated, vein filling, and replacement. Geochemical analyses result determination of the threshold of geochemical anomalies is directly related to the identification of mineralization information. From samples, stream sediment samples and the soil samples indicated that the most promising mineralization occur in the prospect area are gold(Au), copper (Cu), and zinc (Zn). This is also supported by the abundance of chalcopyrite and sphalerite in some highly altered samples. The stream sediment geochemical survey data shows relatively higher values for zinc compared to Pb and Cu. The moderate concentration of the base metals in some of the samples indicates availability base metal mineralization in the study area requiring further investigation. The rock and soil geochemistry shows the significant concentration of gold with maximum value of 0.33ppm and 0.97 ppm in the south western part of the study area. In Finarwa, artisanal gold mining has become an increasingly widespread economic activity of the local people undertaken by socially differentiated groups with a wide range of education levels and economic backgrounds incorporating a wide variety of ‘labour intensive activities without mechanisation.Keywords: gold, base metal, anomaly, threshold
Procedia PDF Downloads 123436 Chemical Leaching of Metals from Landfill’s Fine Fraction
Authors: E. Balkauskaitė, A. Bučinskas, R. Ivanauskas, M. Kriipsalu, G. Denafas
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Leaching of heavy metals (chromium, zinc, copper) from the fine fraction of the Torma landfill (Estonia) was investigated. The leaching kinetics studies have determined the dependence of some metal’s concentration on the leaching time. Metals were leached with Aqua Regia, distilled water and EDTA (Ethylenediaminetetraacetic acid); process was most intensive 2 hours after the start of the experiment, except for copper with EDTA (0.5 h) and lead with EDTA (4 h). During leaching, steady concentrations of Fe, Mn, Cd and Pb were fully stabilized after 8 h; however concentrations of Cu and Ni were not stabilized after 10 h.Keywords: fine fraction, landfills, leached metals, leaching kinetics
Procedia PDF Downloads 135435 Chronic Renal Failure Associated with Heavy Metal Contamination of Drinking Water in Hail, Kingdom of Saudi Arabia
Authors: Elsayed A. M. Shokr, A. Alhazemi, T. Naser, Talal A. Zuhair, Adel A. Zuhair, Ahmed N. Alshamary, Thamer A. Alanazi, Hosam A. Alanazi
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The main threats to human health from heavy metals are associated with exposure to Pb, Cd, Cu, Mo, Zn, Ni, Mn Co and Cr. is mainly via intake of drinking water being the most important source in most populations. These metals have been extensively studied and their effects on human health regularly reviewed by international bodies such as the WHO. Heavy metals have been used by humans for thousands of years. Although several adverse health effects of heavy metals have been known for a long time, exposure to heavy metals continues, and is even increasing in some parts of the world, in particular in less developed countries, though emissions have declined in most developed countries over the last 100 years. A strong relationship between contaminated drinking water with heavy metals from some of the stations of water shopping in Hail, KSA and chronic diseases such as renal failure, liver cirrhosis, and chronic anemia has been identified in this study. These diseases are apparently related to contaminant drinking water with heavy metals such as Pb, Cd, Cu, Mo, Zn, Ni, Mn Co and Cr. Renal failure is related to contaminate drinking water with lead and cadmium, liver cirrhosis to copper and molybdenum, and chronic anemia to copper and cadmium. Recent data indicate that adverse health effects of cadmium exposure may occur at lower exposure levels than previously anticipated, primarily in the form of kidney damage but possibly also bone effects and fractures. The general population is primarily exposed to mercury via drinking water being a major source of methyl mercury exposure, and dental amalgam. During the last century lead, cadmium, zinc, iron and arsenic is mainly via intake of drinking water being the most important source in most populations. Long-term exposure to lead, cadmium, zinc, iron and arsenic in drinking-water is mainly related to primarily in the form of kidney damage. Studies of these diseases suggest that abnormal incidence in specific areas is related to toxic materials in the groundwater and thereby led to the contamination of drinking water in these areas.Keywords: heavy metals, liver functions, kidney functions and chronic renal failure, hail, renal, water
Procedia PDF Downloads 320434 Characterization of Inkjet-Printed Carbon Nanotube Electrode Patterns on Cotton Fabric
Authors: N. Najafi, Laleh Maleknia , M. E. Olya
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An aqueous conductive ink of single-walled carbon nanotubes for inkjet printing was formulated. To prepare the homogeneous SWCNT ink in a size small enough not to block a commercial inkjet printer nozzle, we used a kinetic ball-milling process to disperse the SWCNTs in an aqueous suspension. When a patterned electrode was overlaid by repeated inkjet printings of the ink on various types of fabric, the fabric resistance decreased rapidly following a power law, reaching approximately 760 X/sq, which is the lowest value ever for a dozen printings. The Raman and Fourier transform infrared spectra revealed that the oxidation of the SWCNTs was the source of the doped impurities. This study proved also that the droplet ejection velocity can have an impact on the CNT distribution and consequently on the electrical performances of the ink.Keywords: ink-jet printing, carbon nanotube, fabric ink, cotton fabric, raman spectroscopy, fourier transform infrared spectroscopy, dozen printings
Procedia PDF Downloads 422433 Atomistic Study of Structural and Phases Transition of TmAs Semiconductor, Using the FPLMTO Method
Authors: Rekab Djabri Hamza, Daoud Salah
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We report first-principles calculations of structural and magnetic properties of TmAs compound in zinc blende(B3) and CsCl(B2), structures employing the density functional theory (DFT) within the local density approximation (LDA). We use the full potential linear muffin-tin orbitals (FP-LMTO) as implemented in the LMTART-MINDLAB code (Calculation). Results are given for lattice parameters (a), bulk modulus (B), and its first derivatives(B’) in the different structures NaCl (B1) and CsCl (B2). The most important result in this work is the prediction of the possibility of transition; from cubic rocksalt (NaCl)→ CsCl (B2) (32.96GPa) for TmAs. These results use the LDA approximation.Keywords: LDA, phase transition, properties, DFT
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