Search results for: atomic hydrogen

Authors: Francesca Gullo, Paola Palmero, Massimo Messori

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Transparent wood is considered a promising structural material for the development of environmentally friendly, energy-efficient engineered components. To obtain transparent wood from natural wood materials two approaches can be used: i) bottom-up and ii) top-down. Through the second method, the color of natural wood samples is lightened through a chemical bleaching process that acts on chromophore groups of lignin, such as the benzene ring, quinonoid, vinyl, phenolics, and carbonyl groups. These chromophoric units form complex conjugate systems responsible for the brown color of wood. There are two strategies to remove color and increase the whiteness of wood: i) lignin removal and ii) lignin bleaching. In the lignin removal strategy, strong chemicals containing chlorine (chlorine, hypochlorite, and chlorine dioxide) and oxidizers (oxygen, ozone, and peroxide) are used to completely destroy and dissolve the lignin. In lignin bleaching methods, a moderate reductive (hydrosulfite) or oxidative (hydrogen peroxide) is commonly used to alter or remove the groups and chromophore systems of lignin, selectively discoloring the lignin while keeping the macrostructure intact. It is, therefore, essential to manipulate nanostructured wood by precisely controlling the nanopores in the cell walls by monitoring both chemical treatments and process conditions, for instance, the treatment time, the concentration of chemical solutions, the pH value, and the temperature. The elimination of wood light scattering is the second step in the fabrication of transparent wood materials, which can be achieved through two-step approaches: i) the polymer impregnation method and ii) the densification method. For the polymer impregnation method, the wood scaffold is treated with polymers having a corresponding refractive index (e.g., PMMA and epoxy resins) under vacuum to obtain the transparent composite material, which can finally be pressed to align the cellulose fibers and reduce interfacial defects in order to have a finished product with high transmittance (>90%) and excellent light-guiding. However, both the solution-based bleaching and the impregnation processes used to produce transparent wood generally consume large amounts of energy and chemicals, including some toxic or pollutant agents, and are difficult to scale up industrially. Here, we report a method to produce optically transparent wood by modifying the lignin structure with a chemical reaction at room temperature using small amounts of hydrogen peroxide in an alkaline environment. This method preserves the lignin, which results only deconjugated and acts as a binder, providing both a strong wood scaffold and suitable porosity for infiltration of biobased polymers while reducing chemical consumption, the toxicity of the reagents used, polluting waste, petroleum by-products, energy and processing time. The resulting transparent wood demonstrates high transmittance and low thermal conductivity. Through the combination of process efficiency and scalability, the obtained materials are promising candidates for application in the field of construction for modern energy-efficient buildings.

Keywords: bleached wood, energy-efficient components, hydrogen peroxide, transparent wood, wood composites

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Authors: Jack Mason, Ahmad Pourmovhed

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This paper will discuss the advantages and disadvantages of the internal combustion engine when compared to different types of electric vehicles. The Internal Combustion Engine (ICE)'s overall cost, environmental impact, and usability will all be compared to different types of Electric Vehicles (EVs) including Battery Electric Vehicles (BEVs) and Hydrogen Fuel Cell Electric Vehicles (FCEVs). Also, the ways to solve the issues of the problems each vehicle presents will be discussed.

Keywords: interal combustion engine, battery electric vehicle, fuel cell electric vehicle, emissions

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Authors: N. Wijayati, Kusoro Siadi, Hanny Wijaya, Maggy Thenawijjaja Suhartono

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This work describes the lipase-mediated synthesis of α-pinene oxide at ambient temperature. The immobilized lipase from Pseudomonas aeruginosa is used to generate peroxyoctanoic acid directly from octanoic acid and hydrogen peroxide. The peroxy acid formed is then applied for in situ oxidation of α-pinene. High conversion of α-pinene to α-pinene oxide (approximately 78%) was achieved when using 0,1 g enzim lipase, 6 mmol H2O2, dan 5 mmol octanoic acid. Various parameters affecting the conversion of α-pinene to α pinene oxide were studied.

Keywords: α-Pinene; P. aeruginosa; Octanoic acid

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Authors: Bernt O. Myrvold

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Lignosulfonates (LS) find widespread use as dispersants, binders, anti-oxidants, and fillers. In most of these applications LS is used in formulation together with a number of other components. To better understand the interactions between LS and water and possibly other components in a formulation, the Hansen solubility parameters have been determined for some LS. The Hansen solubility parameter splits the total solubility parameter into three components, the dispersive, polar and hydrogen bonding part. The Hansen solubility parameter was determined by comparing the solubility in a number of solvents and solvent mixtures. We have found clear differences in the solubility parameters, with softwood LS being closer to water than hardwood LS.

Keywords: Hansen solubility parameter, lignosulfonate (LS), solubility, solvent

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Authors: Joudia Akil, Stephane Siffert, Laurence Pirault-Roy, Renaud Cousin, Christophe Poupin

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Oxyfuel combustion is a promising method that enables to obtain a CO2 rich stream, with water vapor ( ̴10%), unburned components such as CO and NO, which must be cleaned before the use of CO2. Our objective is then the final treatment of CO and NO by catalysis. Three-way catalysts are well-developed material for simultaneous conversion of NO, CO and hydrocarbons. Pt and/or Rh ensure a quasi-complete removal of NOx, CO and HC and there is also a growing interest in partly replacing Pt with less-expensive Pd. The use of alumina and ceria as support ensures, respectively, the stabilization of such species in active state and discharging or storing oxygen to control the oxidation of CO and HC and the reduction of NOx. In this work, we will compare different metals (Pd, Rh and Pt) supported on Al2O3 and CeO2, for CO2 purification from oxyfuel combustion. The catalyst must reduce NO by CO in an oxidizing environment, in the presence of CO2 rich stream and resistant to water. In this study, Al2O3 and CeO2 were used as support materials of the catalysts. 1wt% M/Support where M = Pd, Rh or Pt catalysts were obtained by wet impregnation on supports with a precursor of palladium [Pd(acac)2], rhodium [Rh(NO3)3] and platinum [Pt(NO2)2(NO3)2]. Materials were characterized by BET surface area, H2 chemisorption, and TEM. Catalytic activity was evaluated in CO2 purification which is carried out in a fixed-bed flow reactor containing 150 mg of catalyst at atmospheric pressure. The flow of the reactant gases is composed of: 20% CO2, 10% O2, 0.5% CO, 0.02% NO and 8.2% H2O (He as eluent gas) with a total flow of 200 mL.min−1, with same GHSV (2.24x104 h-1). The catalytic performances of the samples were investigated with and without water. It shows that the total oxidation of CO occurred over the different materials. This study evidenced an important effect of the nature of the metals, supports and the presence or absence of H2O during the reduction of NO by CO in oxyfuel combustions conditions. Rh based catalysts show that the addition of water has a very positive influence especially on the Rh catalyst on CeO2. Pt based catalysts keep a good activity despite the addition of water on the both supports studied. For the NO reduction, addition of water act as a poison with Pd catalysts. The interesting results of Rh based catalysts with water can be explained by a production of hydrogen through the water gas shift reaction. The produced hydrogen acts as a more effective reductant than CO for NO removal. Furthermore, in TWCs, Rh is the main component responsible for NOx reduction due to its especially high activity for NO dissociation. Moreover, cerium oxide is a promotor for WGSR.

Keywords: carbon dioxide, environmental chemistry, heterogeneous catalysis

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Authors: Zi-Gui Huang, Shen-Hsien Hu

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This study proposes a fabrication of phononic-crystal acoustic wave device. A graphene-like atomic structure was adopted as the main research subject, and a graphene-like structure was designed using piezoelectric material zinc oxide and its periodic boundary conditions were defined using the finite element method. The effects of a hexagonal honeycomb structure were investigated regarding the band gap phenomenon. The use of micro-electromechanical systems process technology to make the film etched micron graphics, designed to produce four kinds of different piezoelectric structure (plat, periodic, single defect and double defects). Frequency response signals and phase change were also measured in this paper.

Keywords: MEMS, phononic crystal, piezoelectric material, Zinc oxide

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Authors: J. Tirano, H. Zea, C. Luhrs

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It is well known that titanium dioxide is a semiconductor with several applications in photocatalytic process. Its band gap makes it very interesting in the photoelectrodes manufacturing used in photoelectrochemical cells for hydrogen production, a clean and environmentally friendly fuel. The synthesis of 1D titanium dioxide nanostructures, such as nanotubes, makes possible to produce more efficient photoelectrodes for solar energy to hydrogen conversion. In essence, this is because it increases the charge transport rate, decreasing recombination options. However, its principal constraint is to be mainly sensitive to UV range, which represents a very low percentage of solar radiation that reaches earth's surface. One of the alternatives to modifying the TiO2’s band gap and improving its photoactivity under visible light irradiation is to dope the nanotubes with transition metals. This option requires fabricating efficient nanostructured photoelectrodes with controlled morphology and specific properties able to offer a suitable surface area for metallic doping. Hence, currently one of the central challenges in photoelectrochemical cells is the construction of nanomaterials with a proper band position for driving the reaction while absorbing energy over the VIS spectrum. This research focuses on the synthesis and characterization of Nidoped TiO2 nanotubes for improving its photocatalytic activity in solar energy conversion applications. Initially, titanium dioxide nanotubes (TNTs) with controlled morphology were synthesized by two-step potentiostatic anodization of titanium foil. The anodization was carried out at room temperature in an electrolyte composed of ammonium fluoride, deionized water and ethylene glycol. Consequent thermal annealing of as-prepared TNTs was conducted in the air between 450 °C - 550 °C. Afterwards, the nanotubes were superficially modified by nickel deposition. Morphology and crystalline phase of the samples were carried out by SEM, EDS and XRD analysis before and after nickel deposition. Determining the photoelectrochemical performance of photoelectrodes is based on typical electrochemical characterization techniques. Also, the morphological characterization associated electrochemical behavior analysis were discussed to establish the effect of nickel nanoparticles modification on the TiO2 nanotubes. The methodology proposed in this research allows using other transition metal for nanotube surface modification.

Keywords: dimensionally stable electrode, nickel nanoparticles, photo-electrode, TiO₂ nanotubes

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Authors: Mustafa A. Al-Refai

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This paper investigates the energy storage technologies that can potentially enhance the use of solar energy. Water electrolysis systems are seen as the principal means of producing a large amount of hydrogen in the future. Starting from the analysis of the models of the system components, a complete simulation model was realized in the Matlab-Simulink environment. Results of the numerical simulations are provided. The operation of electrolysis and photovoltaic array combination is verified at various insulation levels. It is pointed out that solar cell arrays and electrolysers are producing the expected results with solar energy inputs that are continuously varying.

Keywords: electrolyzer, simulink, solar energy, storage system

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Authors: Anitha Kandasamy, Thirumurugan Ramaiah

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Interestingly, organic materials exhibit large optical nonlinearity with quick responses and having the flexibility of molecular tailoring using computational modelling and favourable synthetic methodologies. Pyridine based organic compounds and carboxylic acid contained aromatic compounds play a crucial role in crystal engineering of NCS complexes that displays admirable optical nonlinearity with fast response and favourable physicochemical properties such as low dielectric constant, wide optical transparency and large laser damage threshold value requires for optoelectronics device applications. Based on these facts, it was projected to form an acentric molecule of π-conjugated system interaction with appropriately replaced electron donor and acceptor groups for achieving higher SHG activity in which quinoline-2-carboyxlic acid is chosen as an electron acceptor and capable of acting as an acid as well as a base molecule, while 2-amino-4-methylpyridine is used as an electron donor and previously employed in numerous proton transfer complexes for synthesis of NLO materials for optoelectronic applications. 2-amino-4-mehtylpyridinium quinoline-2-carboxylate molecular complex (2AQ) is having π-donor-acceptor groups in which 2-amino-4-methylpyridine donates one of its electron to quinoline -2-carboxylic acid thereby forming a protonated 2-amino-4-methyl pyridinium moiety and mono ionized quinoline-2-carboxylate moiety which are connected via N-H…O intermolecular interactions with non-centrosymmetric crystal packing arrangement at microscopic scale is accountable to the enhancement of macroscopic second order NLO activity. The 2AQ crystal was successfully grown by a slow evaporation solution growth technique and its structure was determined in orthorhombic crystal system with acentric, P212121, space group. Hirshfeld surface analysis reveals that O…H intermolecular interactions primarily contributed with 31.0 % to the structural stabilization of 2AQ. The molecular structure of title compound has been confirmed by 1H and 13C NMR spectral studies. The vibrational modes of functional groups present in 2AQ have been assigned by using FTIR and FT-Raman spectroscopy. The grown 2AQ crystal exhibits high optical transparency with lower cut-off wavelength (275 nm) within the region of 275-1500 nm. The laser study confirmed that 2AQ exhibits high SHG efficiency of 12.6 times greater than that of KDP. TGA-DTA analysis revealed that 2AQ crystal had a thermal stability of 223 °C. The low dielectric constant and low dielectric loss at higher frequencies confirmed good crystalline nature with fewer defects of grown 2AQ crystal. The grown crystal exhibits soft material and positive photoconduction behaviour. Mulliken atomic distribution and FMOs analysis suggested that the strong intermolecular hydrogen bonding which lead to the enhancement of NLO activity. These properties suggest that 2AQ crystal is a suitable material for optoelectronic and laser frequency conversion applications.

Keywords: crystal growth, NLO activity, proton transfer complex, quantum chemical investigation

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Authors: Ahtesham Javaid, Costin S. Bildea

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The design and plantwide control of an integrated plant where the endothermic 1,4-butanediol dehydrogenation and the exothermic furfural hydrogenation is simultaneously performed in a single reactor is studied. The reactions can be carried out in an adiabatic reactor using small hydrogen excess and with reduced parameter sensitivity. The plant is robust and flexible enough to allow different production rates of γ-butyrolactone and 2-methyl furan, keeping high product purities. Rigorous steady state and dynamic simulations performed in AspenPlus and AspenDynamics to support the conclusions.

Keywords: dehydrogenation and hydrogenation, reaction coupling, design and control, process integration

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Authors: Hamid Khachab, Yamani Abdelkafi, Mouna Barhmi

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The epitaxial growth has great important in the fabricate of the new semi-conductors devices and upgrading many factors, such as the quality of crystallization and efficiency with their deferent types and the most effective epitaxial technique is the molecular beam epitaxial. The MBE growth modeling allows to confirm the experiments results out by atomic beam and to analyze the microscopic phenomena. In of our work, we determined the growth processes specially the ZnSe epitaxial technique by Kinetic Monte Carlo method and we also give observations that are made in real time at the growth temperature using reflection high energy electron diffraction (RHEED) and photoemission current.

Keywords: molecular beam epitaxy, II-VI, morpholy, photoemission, RHEED, simulation, kinetic Monte Carlo, ZnSe

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Authors: Nikhil Agrawal, Adam A. Skelton

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Alzheimer’s disease (AD) is one of the most common forms of dementia, which is caused by misfolding and aggregation of amyloid beta (Aβ) peptides into amyloid-β fibrils (Aβ fibrils). To disrupt the remodeling of Aβ fibrils, a number of candidate molecules have been proposed. To study the molecular mechanisms of Aβ fibrils remodeling we performed a series of all-atom molecular dynamics simulations, a total time of 3µs, in explicit solvent. Several previously undiscovered candidate molecule-Aβ fibrils binding modes are unraveled; one of which shows the direct conformational change of the Aβ fibril by understanding the physicochemical factors responsible for binding and subsequent remodeling of Aβ fibrils by the candidate molecule, open avenues into structure-based drug design for AD can be opened.

Keywords: alzheimer’s disease, amyloid, MD simulations, misfolded protein

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Authors: Yao-Hui Huang, Ming-Chun Yen, Jui-Yen Lin, Yu-Jen Shih

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This work investigated the reclamation of boron in industrial wastewaters by a chemical oxo-precipitation (COP) technique at room temperature. In COP, the boric acid was pretreated with H₂O₂, yielding various perborate anions. Afterwards, calcium chloride was used to efficiently remove boron through precipitation of calcium perborate. The important factors included reacted pH and the molar ratio of [Ca]/[B]. Under conditions of pH 11 and [Ca]/[B] of 1, the boron concentration could be reduced immediately from 600 ppm to 50 ppm in 10 minutes. The boron removal was enhanced with a higher [Ca]/[B], which further reduced boron to 20 ppm in 10 minutes. Nevertheless, the dissolution of carbon dioxide potentially affected the efficacy of COP and increased the boron concentration after 10 minutes.

Keywords: chemical oxo-precipitation, boron, carbon dioxide, hydrogen peroxide

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Authors: Nicola G. G. Cecca

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In Italian IPSSEOAs, high schools that give a vocational education to students that will work in the field of Enogastronomy and Hotel Management, the course of Food Science allows the students to start and see food as a mixture of substances that they will transform during their profession. These substances are characterized not only by a chemical composition but also by a molecular structure that makes them nutritionally active. But the increasing number of new products proposed by Food Industry, the modern techniques of production and transformation, the innovative preparations required by customers have made many information reported in the most wide spread Food Science textbooks not up-to-date or too poor for the people who will work in catering sector. Often Authors offer information aged to Bohr’s Atomic Model and to the ‘Octet Rule’ proposed by G.N. Lewis to describe the Chemical Bond, without giving any reference to new as Orbital Atomic Model and Molecular Orbital Theory that, in the meantime, start to be old themselves. Furthermore, this antiquated information precludes an easy understanding of a wide range of properties of nutritive substances and many reactions in which the food constituents are involved. In this paper, our attention is pointed out to use GEOMAG™ to represent the dynamics with which the chemical bond is formed during the synthesis of the molecules. GEOMAG™ is a toy, produced by the Swiss Company Geomagword S.A., pointed to stimulate in children, aged between 6-10 years, their fantasy and their handling ability and constituted by metallic spheres and metallic magnetic bars coated by coloured plastic materials. The simulation carried out with GEOMAG™ is based on the similitude existing between the Coulomb’s force and the magnetic attraction’s force and in particular between the formulae with which they are calculated. The electrostatic force (F in Newton) that allows the formation of the chemical bond can be calculated by mean Fc = kc q1 q2/d2 where: q1 e q2 are the charge of particles [in Coulomb], d is the distance between the particles [in meters] and kc is the Coulomb’s constant. It is surprising to observe that the attraction’s force (Fm) acting between the magnetic extremities of GEOMAG™ used to simulate the chemical bond can be calculated in the same way by using the formula Fm = km m1 m2/d2 where: m1 e m2 represent the strength of the poles [A•m], d is the distance between the particles [m], km = μ/4π in which μ is the magnetic permeability of medium [N•A-2]. The magnetic attraction can be tested by students by trying to keep the magnetic elements of GEOMAG™ separate by hands or trying to measure by mean an appropriate dynamometric system. Furthermore, by using a dynamometric system to measure the magnetic attraction between the GEOMAG™ elements is possible draw a graphic F=f(d) to verify that the curve obtained during the simulation is very similar to that one hypnotized, around the 1920’s by Linus Pauling to describe the formation of H2+ in according with Molecular Orbital Theory.

Keywords: chemical bond, molecular orbital theory, magnetic attraction force, GEOMAG™

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Authors: Sergio Rapagnà, Alessandro Antonio Papa, Armando Vitale, Andre Di Carlo

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In recent years the world population has enormously increased the use of plastic products for their living needs, in particular for transporting and storing consumer goods such as food and beverage. Plastics are widely used in the automotive industry, in construction of electronic equipment, clothing and home furnishings. Over the last 70 years, the annual production of plastic products has increased from 2 million tons to 460 million tons. About 20% of the last quantity is mismanaged as waste. The consequence of this mismanagement is the release of plastic waste into the terrestrial and marine environments which represents a danger to human health and the ecosystem. Recycling all plastics is difficult because they are often made with mixtures of polymers that are incompatible with each other and contain different additives. The products obtained are always of lower quality and after two/three recycling cycles they must be eliminated either by thermal treatment to produce heat or disposed of in landfill. An alternative to these current solutions is to obtain a mixture of gases rich in H₂, CO and CO₂ suitable for being profitably used for the production of chemicals with consequent savings fossil sources. Obtaining a hydrogen-rich syngas can be achieved by gasification process using the fluidized bed reactor, in presence of steam as the fluidization medium. The fluidized bed reactor allows the gasification process of plastics to be carried out at a constant temperature and allows the use of different plastics with different compositions and different grain sizes. Furthermore, during the gasification process the use of steam increase the gasification of char produced by the first pyrolysis/devolatilization process of the plastic particles. The bed inventory can be made with particles having catalytic properties such as olivine, capable to catalyse the steam reforming reactions of heavy hydrocarbons normally called tars, with a consequent increase in the quantity of gases produced. The plant is composed of a fluidized bed reactor made of AISI 310 steel, having an internal diameter of 0.1 m, containing 3 kg of olivine particles as a bed inventory. The reactor is externally heated by an oven up to 1000 °C. The hot producer gases that exit the reactor, after being cooled, are quantified using a mass flow meter. Gas analyzers are present to measure instantly the volumetric composition of H₂, CO, CO₂, CH₄ and NH₃. At the conference, the results obtained from the continuous gasification of polypropylene (PP) particles in a steam atmosphere at temperatures of 840-860 °C will be presented.

Keywords: gasification, fluidized bed, hydrogen, olivine, polypropyle

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Authors: Branko Skoric, Aleksandar Miletic, Pal Terek, Lazar Kovacevic, Milan Kukuruzovic

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In this paper, we present the results of a study of TiN thin films which are deposited by a Physical Vapour Deposition (PVD) and Ion Beam Assisted Deposition (IBAD). In the present investigation the subsequent ion implantation was provided with N⁵⁺ ions. The ion implantation was applied to enhance the mechanical properties of surface. The thin film deposition process exerts a number of effects such as crystallographic orientation, morphology, topography, densification of the films. A variety of analytic techniques were used for characterization, such as scratch test, calo test, Scanning electron microscopy (SEM), Atomic Force Microscope (AFM), X-ray diffraction (XRD) and Energy Dispersive X-ray analysis (EDAX).

Keywords: coating, super hard, ion implantation, nanohardness

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

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

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

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Authors: Michel Moliere

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In the next decades, the thermal power generation segment will survive only if it achieves deep mutations, including drastical abatements of CO2 emissions and strong efficiency gains. In this challenging perspective, stationary gas turbines appear as serious candidates to lead the energy transition. Indeed, during the past decades, these turbomachines have made brisk technological advances in terms of efficiency, reliability, fuel flex (including the combustion of hydrogen), and the ability to hybridize with regenrables. It is, therefore, timely to summarize the progresses achieved by gas turbines in the recent past and to examine what are their assets to face the challenges of the energy transition.

Keywords: energy transition, gas turbines, decarbonization, power generation

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

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

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

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Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: S. Vasailor, C. Rattanakawin

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

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

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Authors: Sangram Dhumal, Anil Karale

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The effect of different pretreatments and modified atmosphere packaging on the quality of minimally processed pomegranate arils of Bhagwa cultivar was evaluated during storage at 1⁰C for 16 days. Hand extracted pomegranate arils were pretreated with different antioxidants and surfactants viz., 100ppm sodium hypochlorite plus 0.5 percent ascorbic acid plus 0.5 percent citric acid, 10 and 20 percent honey solution, 0.1 percent nanosilver stipulated food grade hydrogen peroxide alone and in combination with 10 percent honey solution and control. The disinfected, rinsed and air-dried pomegranate arils were packed in polypropylene punnets (135g each) with different modified atmospheres and stored up to 16 days at 1⁰C. Changes in colour, pH, total soluble solids, sugars, anthocyanins, phenols, acidity, antioxidant activity, microbial and yeast and mold count over initial values were recorded in all the treatments under study but highest on those without antioxidant and surfactant treatments. Pretreated arils stored at 1⁰C recorded decrease in L*, b* value, pH, levels of non-reducing and total sugars, polyphenols, antioxidant activity and acceptability of arils and increase in total soluble solids, a* value, anthocyanins and microbial count. Increase in anthocyanin content was observed in modified atmosphere packaged pretreated arils stored at 1⁰C. Modified atmosphere packaging with 100 percent nitrogen recorded minimum changes in physicochemical and sensorial parameters with minimum microbial growth. Untreated arils in perforated punnets and with air (control) gave shelf life up to 6 days only. The pretreatment of arils with 10 percent honey plus 0.1 percent nanosilver stipulated food grade hydrogen peroxide and packaging in 100 percent nitrogen recorded minimum changes in physicochemical parameters. The treatment also restricted microbial growth and maintained colour, anthocyanin pigmentation, antioxidant activity and overall fresh like quality of arils. The same dipping treatment along with modified atmosphere packaging extended the shelf life of fresh ready to eat arils up to 14 to 16 days with enhanced acceptability when stored at 1⁰C.

Keywords: anthocyanin content, pomegranate, MAP, minimally processed, microbial quality, Bhagwa, shelf-life, overall quality

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Authors: F. Fernandes, C. Poleto

Abstract:

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

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

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Authors: Fatima Zohra Zeggai, Benjamin Carbonnier, Aïcha Hachemaoui, Ahmed Yahiaoui, Samia Mahouche-Chergui, Zakaria Salmi

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A series of polyaniline (PANI)/modified Montmorillonite (MMT) Clay nanocomposite materials have been successfully prepared by In-Situ polymerization in the presence of modified MMT-Clay or Diazonium-MMT-Clay. The obtained nanocomposites were characterized and compared by various physicochemical techniques. The presence of physicochemical interaction, probably hydrogen bonding, between clay and polyaniline, which was confirmed by FTIR, UV-Vis Spectroscopy. The electrical conductivity of neat PANI and a series of the obtained nanocomposites were also studied by cyclic voltammograms.

Keywords: polyaniline, clay, nanocomposites, in-situ polymerization, polymers conductors, diazonium salt

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Authors: C. Rattanakawin, S. Vasailor

Abstract:

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

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

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

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

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

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Authors: Abdulfattah M. Alkherraz, Zaineb I. Lusta, Ahmed E. Zubi

Abstract:

The environmental pollution by heavy metals became more problematic nowadays. To solve the problem of Cadmium accumulation in human organs which lead to dangerous effects on human health, and to determine its concentration, the organic legand 1-phenyl-3-benzoyl-2-thiourea was used to extract the cadmium ions from its solution. This legand as one of thiourea derivatives was successfully synthesized. The legand was characterized by NMR and CHN elemental analysis, and used to extract the cadmium from its solutions by formation of a stable complex at neutral pH. The complex was characterized by elemental analysis and melting point. The concentrations of cadmium ions before and after the extraction were determined by Atomic Absorption Spectrophotometer (AAS). The data show the percentage of the extract was more than 98.7% of the concentration of cadmium used in the study.

Keywords: thiourea derivatives, cadmium extraction, water, environment

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

Abstract:

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

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

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

Abstract:

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

Keywords: DFF, nitrogen, p-type, ZnO

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

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

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

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