Search results for: atomic orbitals

Authors: Omar Omar, Yuan Jun, Hong Jinghua, Jin Chuanhong

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In this work molybdenum dioxide (MoO2) and sulphur powders are used to grow MoS2 mono layers at elevated temperatures T≥800 °C. Centimetre scale continues thin films with grain size up to 410 µm have been grown using chemical vapour deposition. To our best knowledge, these domains are the largest that have been grown so far. Advantage of our approach is not only because of the high quality films with large domain size one can produce, but also the procedure is potentially less hazardous than other methods tried. The thin films have been characterized using transmission electron microscopy (TEM), atomic force microscopy (AFM) and Raman spectroscopy.

Keywords: molybdenum disulphide (MoS2), monolayers, chemical vapour deposition (CVD), growth and characterization

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Authors: A. Rezaei, M. Huisman, W. Van Paepegem

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Atomic interactions in molecular systems are mainly studied by particle mechanics. Nevertheless, researches have also put on considerable effort to simulate them using continuum methods. In early 2000, simple equivalent finite element models have been developed to study the mechanical properties of carbon nanotubes and graphene in composite materials. Afterward, many researchers have employed similar structural simulation approaches to obtain mechanical properties of nanostructured materials, to simplify interface behavior of fiber-reinforced composites, and to simulate defects in carbon nanotubes or graphene sheets, etc. These structural approaches, however, are limited to small deformations due to complicated local rotational coordinates. This article proposes a method for the finite element simulation of molecular mechanics. For ease in addressing the approach, here it is called Structural Finite Element Molecular Modeling (SFEMM). SFEMM method improves the available structural approaches for large deformations, without using any rotational degrees of freedom. Moreover, the method simulates molecular conformation, which is a big advantage over the previous approaches. Technically, this method uses nonlinear multipoint constraints to simulate kinematics of the atomic multibody interactions. Only truss elements are employed, and the bond potentials are implemented through constitutive material models. Because the equilibrium bond- length, bond angles, and bond-torsion potential energies are intrinsic material parameters, the model is independent of initial strains or stresses. In this paper, the SFEMM method has been implemented in ABAQUS finite element software. The constraints and material behaviors are modeled through two Fortran subroutines. The method is verified for the bond-stretch, bond-angle and bond-torsion of carbon atoms. Furthermore, the capability of the method in the conformation simulation of molecular structures is demonstrated via a case study of a graphene sheet. Briefly, SFEMM builds up a framework that offers more flexible features over the conventional molecular finite element models, serving the structural relaxation modeling and large deformations without incorporating local rotational degrees of freedom. Potentially, the method is a big step towards comprehensive molecular modeling with finite element technique, and thereby concurrently coupling an atomistic domain to a solid continuum domain within a single finite element platform.

Keywords: finite element, large deformation, molecular mechanics, structural method

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Authors: M. I. Mohammed, A. M. Sani, A. S. Bayero

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The aim of this work is to study the effect of farm site location by determining the levels of hazardous metals in poultry eggs samples collected near auto mechanics, industrial areas and roadsides in Kaduna and Kano States of Nigeria. Atomic absorption spectrophotometer was used for the analysis of the metals. The mean concentration ranges of the metals analysed in egg white and egg yolk were Pb: 0.05-0.10mgkg⁻¹, Ni: 0.10-0.30mgkg⁻¹ and Cd: not detected -0.03mgkg⁻¹. It was concluded that farm site locations has very low significant effect on the concentration of hazardous metals level.

Keywords: albumen, Egg, hazardous metals, poultry farms

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Authors: A. Argiri, A. Molla, Tzouvalekas, E. Skoufogianni, N. Danalatos

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The release of heavy metals into the environment has increased over the last years. In this study, 25 soil samples (0-15 cm) from the fields near the mining area in Drama region were selected. The samples were analyzed in the laboratory for their physicochemical properties and for seven “pseudo-total’’ heavy metals content, namely Pb, Zn, Cd, Cr, Cu, Ni, and Mn. The total metal concentrations (Pb, Zn, Cd, Cr, Cu, Ni and Mn) in digests were determined by using the atomic absorption spectrophotometer. According to the results, the mean concentration of the listed heavy metals in 25 soil samples are Cd 1.1 mg/kg, Cr 15 mg/kg, Cu 21.7 mg/kg, Ni 30.1 mg/kg, Pd 50.8 mg/kg, Zn 99.5 mg/kg and Mn 815.3 mg/kg. The results show that the heavy metals remain in the soil even if the mining closed many years ago.

Keywords: Greece, heavy metals, mining, pollution

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Authors: Ahmed S. Fayed, Umima M. Mansour

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Three polyvinyl chloride membrane sensors were developed for the electrochemical evaluation of ferrous, manganese and zinc ions. The sensors were used for assaying metal ions in cervical mucus (CM) of Egyptian river buffalo-cows (Bubalus bubalis) as their levels vary dependent on cyclical hormone variation during different phases of estrus cycle. The presented sensors are based on using ionophores, β-cyclodextrin (β-CD), hydroxypropyl β-cyclodextrin (HP-β-CD) and sulfocalix-4-arene (SCAL) for sensors 1, 2 and 3 for Fe²⁺, Mn²⁺ and Zn²⁺, respectively. Dioctyl phthalate (DOP) was used as the plasticizer in a polymeric matrix of polyvinylchloride (PVC). For increasing the selectivity and sensitivity of the sensors, each sensor was enriched with a suitable complexing agent, which enhanced the sensor’s response. For sensor 1, β-CD was mixed with bathophenanthroline; for sensor 2, porphyrin was incorporated with HP-β-CD; while for sensor 3, oxine was the used complexing agent with SCAL. Linear responses of 10^-7-10^-2 M with cationic slopes of 53.46, 45.01 and 50.96 over pH range 4-8 were obtained using coated graphite sensors for ferrous, manganese and zinc ionic solutions, respectively. The three sensors were validated, according to the IUPAC guidelines. The obtained results by the presented potentiometric procedures were statistically analyzed and compared with those obtained by atomic absorption spectrophotometric method (AAS). No significant differences for either accuracy or precision were observed between the two techniques. Successful application for the determination of the three studied cations in CM, for the purpose to determine the proper time for artificial insemination (AI) was achieved. The results were compared with those obtained upon analyzing the samples by AAS. Proper detection of estrus and correct time of AI was necessary to maximize the production of buffaloes. In this experiment, 30 multi-parous buffalo-cows were in second to third lactation and weighting 415-530 kg, and were synchronized with OVSynch protocol. Samples were taken in three times around ovulation, on day 8 of OVSynch protocol, on day 9 (20 h before AI) and on day 10 (1 h before AI). Beside analysis of trace elements (Fe²⁺, Mn²⁺ and Zn²⁺) in CM using the three sensors, the samples were analyzed for the three cations and also Cu²⁺ by AAS in the CM samples and blood samples. The results obtained were correlated with hormonal analysis of serum samples and ultrasonography for the purpose of determining of the optimum time of AI. The results showed significant differences and powerful correlation with Zn²⁺ composition of CM during heat phase and the ovulation time, indicating that the parameter could be used as a tool to decide optimal time of AI in buffalo-cows.

Keywords: PVC Sensors, buffalo-cows, cyclodextrins, atomic absorption spectrophotometry, artificial insemination, OVSynch protocol

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Authors: Jamal A. Mayouf, Hashim Salih Al Bayati

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Green tea is one of the most common drinks in all cities of Libyan. Heavy metal contents such as cadmium (Cd), lead (Pb), nickel (Ni) and zinc (Zn) were determined in four green tea samples collected from Libyan market and their tea infusions by using atomic emission spectrophotometry after acid digestion. The results obtained indicate that the concentrations of Cd, Pb, Ni, and Zn in tea infusions samples ranged from 0.07-0.12, 0.19-0.28, 0.09-0.15, 0.18-0.43 mg/l after boiling for 5 min., 0.06-0.08, 0.18-0.23, 0.08-0.14, 0.17-0.27 mg/l after boiling for 10 min., 0.07-0.11, 0.18-0.24, 0.08-0.14, 0.21-0.34 mg/l after boiling for 15 min. respectively. On the other hand, the concentrations of the same element mentioned above obtained in tea leaves ranged from 6.0-18.0, 36.0-42.0, 16.0-20.0, 44.0-132.0 mg/kg respectively. The concentrations of Cd, Pb, Ni and Zn in tea leaves samples were higher than Prevention of Food Adulteration (PFA) limit and World Health Organization(WHO) permissible limit.

Keywords: tea, infusion, metals, Libya

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Authors: Mkhize Xolile, Davies Theopheluis

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The purpose of the study was to develop a variety of fruit, vegetable and indigenous wild herb (amaranth) based juices, which can increase mineral consumption (of Ca, Fe, K, Mg, Zn). Ten samples of juice varieties were developed. The concentration range for the standards was between 10 and 150 ppm. Standards and samples were analysed using Perkin Elmer Atomic Absorption Spectrophotometer and the AAnalyst 400 model was used. The indigenous herb based juice was the most nutritious than all the other varieties developed. Mg and Fe could contribute significantly in improving cardio vascular health, bone functionality and immunity of elderly.

Keywords: minerals, elderly, juice, hypertension, intervention

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Authors: Jamal A. Mayouf, Hashim Salih Al Bayati, Eltayeb M. Emmima

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Green tea is one of the most common drinks in all cities of Libyan. Heavy metal contents such as cadmium (Cd), lead (Pb), nickel (Ni) and zinc (Zn) were determined in four green tea samples collected from Libyan market and their tea infusions by using atomic emission spectrophotometry after acid digestion. The results obtained indicate that the concentrations of Cd, Pb, Ni and Zn in tea infusions samples ranged from 0.07-0.12, 0.19-0.28, 0.09-0.15, 0.18-0.43 mg/l after boiling for 5 min., 0.06-0.08, 0.18-0.23, 0.08-0.14, 0.17-0.27 mg/l after boiling for 10 min., 0.07-0.11, 0.18-0.24, 0.08-0.14, 0.21-0.34 mg/l after boiling for 15 min. respectively. On the other hand, the concentrations of the same element mentioned above obtained in tea leaves ranged from 6.0-18.0, 36.0-42.0, 16.0-20.0, 44.0-132.0 mg/kg respectively. The concentrations of Cd, Pb, Ni and Zn in tea leaves samples were higher than Prevention of Food Adulteration (PFA) limit and World Health Organization(WHO) permissible limit.

Keywords: boiling, infusion, metals, tea

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Authors: Sou Watanabe, Hiromichi Ogi, Atsuhiro Shibata, Kazunori Nomura

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As a part of STRAD project conducted by JAEA, condensation of radioactive liquid waste containing various chemical compounds using reverse osmosis (RO) membrane filter was examined for efficient and safety treatment of the liquid wastes accumulated inside hot laboratories. NH₄⁺ ion in the feed solution was successfully concentrated, and NH₄⁺ ion involved in the effluents became lower than target value; 100 ppm. Solidification of simulated aqueous and organic liquid wastes was also tested. Those liquids were successfully solidified by adding cement or coagulants. Nevertheless, optimization in materials for confinement of chemicals is required for long time storage of the final solidified wastes.

Keywords: condensation, radioactive liquid waste, solidification, STRAD project

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Authors: Chro Kawyan

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Endothelin-1 (ET-1), the principal individual from the newfound mammalian endothelin group of organically dynamic peptides, was initially distinguished as a 21 buildup powerful vasoconstrictor peptide in vascular endothelial cells. However, it has since been demonstrated to have a wide range of pharmacological activities in tissues both inside and outside the cardiovascular system. Additionally, peptides that have a striking resemblance to ET-1 have been identified as the primary toxic component of snake venom. In addition, late examinations have proposed that warm blooded creatures, including people, produce three unmistakable individuals from this peptide family, ET-1, ET-2 and ET-J, which might have various profiles of organic action and may follow up on particular subtypes of endothelin receptor. Masashi Yanagisawa and Tomoh Masaki survey the ongoing status of the organic chemistry and sub-atomic science of endothelin.

Keywords: thelin, microbiology, molecular biology, cell

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Authors: Samar Y. Al-Dabagh, Adawiya J. Haider, Mirvat D. Majed

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Pure nanostructure TiO2 and thin films doped with transition metal Fe were prepared by pulsed laser deposition (PLD) on Si (111) substrate. The thin films structures were determined by X-ray diffraction (XRD). The morphology properties were determined from atomic force microscopy (AFM), which shows that the roughness increases when TiO2 is doped with Fe. Results show TiO2 doped with Fe metal thin films deposited on Si (111) substrate has maximum sensitivity to ethanol vapor at 10 mbar oxygen pressure than at 0.01 and 0.1 mbar with optimum operation temperature of 250°C.

Keywords: pulsed laser deposition (PLD), TiO2 doped thin films, nanostructure, gas sensor

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Authors: Ahmed Tamer AlMotasem, Jens Bergström, Anders Gåård, Pavel Krakhmalev, Thijs Jan Holleboom

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In sheet metal forming processes, accumulation and transfer of sheet material to tool surfaces, often referred to as galling, is the major cause of tool failure. Initiation of galling is assumed to occur due to local adhesive wear between two surfaces. Therefore, reducing adhesion between the tool and the work sheet has a great potential to improve the tool materials galling resistance. Experimental observations and theoretical studies show that the presence of primary micro-sized carbides and/or nitrides in alloyed steels may significantly improve galling resistance. Generally, decreased adhesion between the ceramic precipitates and the sheet material counter-surface are attributed as main reason to the latter observations. On the other hand, adhesion processes occur at an atomic scale and, hence, fundamental understanding of galling can be obtained via atomic scale simulations. In the present study, molecular dynamics simulations are used, with utilizing second nearest neighbor embedded atom method potential to investigate the influence of nano-sized cementite precipitates embedded in tool atoms. The main aim of the simulations is to gain new fundamental knowledge on galling initiation mechanisms. Two tool/work piece configurations, iron/iron and iron-cementite/iron, are studied under dry sliding conditions. We find that the average frictional force decreases whereas the normal force increases for the iron-cementite/iron system, in comparison to the iron/iron configuration. Moreover, the average friction coefficient between the tool/work-piece decreases by about 10 % for the iron-cementite/iron case. The increase of the normal force in the case of iron-cementite/iron system may be attributed to the high stiffness of cementite compared to bcc iron. In order to qualitatively explain the effect of cementite on adhesion, the adhesion force between self-mated iron/iron and cementite/iron surfaces has been determined and we found that iron/cementite surface exhibits lower adhesive force than that of iron-iron surface. The variation of adhesion force with temperature was investigated up to 600 K and we found that the adhesive force, generally, decreases with increasing temperature. Structural analyses show that plastic deformation is the main deformation mechanism of the work-piece, accompanied with dislocations generation.

Keywords: adhesion, cementite, galling, molecular dynamics

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Authors: Yisau Adelaja Odusote, Olakanmi Felix Akinto

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The associative tendency between like atoms in molten Cd-Ga and Cd-In alloy systems has been studied by using the Quasi-Chemical Approximation Model (QCAM). The concentration dependence of the microscopic functions (the concentration-concentration fluctuations in the long-wavelength limits, Scc(0), the chemical short-range order (CSRO) parameter α1 as well as the chemical diffusion) and the mixing properties as the free energy of mixing, GM, enthalpy of mixing and entropy of mixing of the two molten alloys have been determined. Thermodynamic properties of both systems deviate positively from Raoult's law, while the systems are characterized by positive interaction energy. The role of atomic size ratio on the alloying properties was discussed.

Keywords: homo-pairs, interchange energy, enthalpy, entropy, Cd-Ga, Cd-In

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Authors: Pankaj Kumar Das, Niranjan Kumar, Prasun Chakraborti

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Temperature dependent tribologiocal properties of nuclear grade turbostatic graphite were studied using 100Cr6 steel counterbody. High value of friction coefficient (0.25) and high wear loss was observed at room temperature and this value decreased to 0.1 at 150oC. Consequently, wear loss is also decreased. Such behavior is explained by oxidation/vaporization of graphite and water molecules. At room temperature, the adsorbed water in graphite does not decompose and effect of passivation mechanism does not work. However, at 150oC, the water decomposed into OH, atomic hydrogen and oxygen which efficiently passivates the carbon dangling bonds. This effect is known to decrease the energy of the contact and protect against abrasive wear.

Keywords: high temperature tribology, oxidation, turbostratic graphite, wear

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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: 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: 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: 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: 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: 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: F. Fernandes, C. Poleto

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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: C. Rattanakawin, S. Vasailor

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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

Procedia PDF Downloads 314

Authors: Kristina Zuzek, Xuan Xu, Awais Ikram, Richard Sheridan, Allan Walton, Saso Sturm

Abstract:

Recycling of end-of-life REEs based Nd-Fe-B magnets is an important strategy for reducing the environmental dangers associated with rare-earth mining and overcoming the well-documented supply risks related to the REEs. However, challenges on their reprocessing still remain. We report on the possibility of direct electrochemical recycling and reprocessing of Nd-Fe(B)-based magnets. In this investigation, we were able first to electrochemically leach the end-of-life NdFeB magnet and to electrodeposit Nd–Fe using a 1-ethyl-3-methyl imidazolium dicyanamide ([EMIM][DCA]) ionic liquid-based electrolyte. We observed that Nd(III) could not be reduced independently. However, it can be co-deposited on a substrate with the addition of Fe(II). Using advanced TEM techniques of electron-energy-loss spectroscopy (EELS) it was shown that Nd(III) is reduced to Nd(0) during the electrodeposition process. This gave a new insight into determining the Nd oxidation state, as X-ray photoelectron spectroscopy (XPS) has certain limitations. This is because the binding energies of metallic Nd (Nd0) and neodymium oxide (Nd₂O₃) are very close, i. e., 980.5-981.5 eV and 981.7-982.3 eV, respectively, making it almost impossible to differentiate between the two states. These new insights into the electrodeposition process represent an important step closer to efficient recycling of rare piles of earth in metallic form at mild temperatures, thus providing an alternative to high-temperature molten-salt electrolysis and a step closer to deposit Nd-Fe-based magnetic materials. Further, we propose a new concept of recycling the sintered Nd-Fe-B magnets by direct recovering the 2:14:1 matrix phase. Via an electrochemical etching method, we are able to recover pure individual 2:14:1 grains that can be re-used for new types of magnet production. In the frame of physical reprocessing, we have successfully synthesized new magnets out of hydrogen (HDDR)-recycled stocks with a contemporary technique of pulsed electric current sintering (PECS). The optimal PECS conditions yielded fully dense Nd-Fe-B magnets with the coercivity Hc = 1060 kA/m, which was boosted to 1160 kA/m after the post-PECS thermal treatment. The Br and Hc were tackled further and increased applied pressures of 100 – 150 MPa resulted in Br = 1.01 T. We showed that with a fine tune of the PECS and post-annealing it is possible to revitalize the Nd-Fe-B end-of-life magnets. By applying advanced TEM, i.e. atomic-scale Z-contrast STEM combined with EDXS and EELS, the resulting magnetic properties were critically assessed against various types of structural and compositional discontinuities down to atomic-scale, which we believe control the microstructure evolution during the PECS processing route.

Keywords: electrochemistry, Nd-Fe-B, pulsed electric current sintering, recycling, reprocessing

Procedia PDF Downloads 132

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

Procedia PDF Downloads 331

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

Procedia PDF Downloads 437

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

Abstract:

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

Procedia PDF Downloads 265