Search results for: single metal atom catalysts

Authors: Khalil H. Al-Bayati, G. Nasma, Hussein Ban H. Adel

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The purpose of the present work is to calculate the expectation value of potential energy for different spin states (ααα ≡ βββ, αβα ≡ βαβ) and compare it with spin states (αββ, ααβ ) for lithium excited state (1s2s3s) and Li-like ions (Be+, B+2) using Hartree-Fock wave function by partitioning technique. The result of inter particle expectation value shows linear behaviour with atomic number and for each atom and ion the shows the trend ααα < ααβ < αββ < αβα.

Keywords: lithium excited state, potential energy, 1s2s3s, mathematical physics

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Authors: Mohammed Umar Manko

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A series of batch experiments were conducted in order to investigate the feasibility of Balanitesaegyptiaca seeds based activated carbon as compared with industrial activated carbon for the removal of chromium and lead ions from aqueous solution by the adsorption process within 30 to 150 minutes contact time. The activated samples were prepared using zinc chloride and tetraoxophophate(VI) acid. The results obtained showed that the activated carbon of Balanitesaegyptiaca seeds studied had relatively high adsorption capacities for these heavy metal ions compared with industrial Activated Carbon. The percentage removal of Cr (VI) and lead (II) ions by the three activated carbon samples were 64%, 70% and 71%; 60%, 66% and 60% respectively. Adsorption equilibrium was established in 90 minutes for the heavy metal ions. The equilibrium data fitted the pseudo second order out of the pseudo first, pseudo second, Elovich ,Natarajan and Khalaf models tested. The investigation also showed that the adsorbents can effectively remove metal ions from similar wastewater and aqueous media.

Keywords: activated carbon, pseudo second order, chromium, lead, Elovich model

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Authors: Dibya Jivan Pati, Kazuhisa Iki, Riken Homma

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Unlike other metro cities of India, Bhubaneswar–the capital city of Odisha, is expected to reach 1-million-mark population by now. The demands of dwelling unit requirement mostly among urban poor belonging to Economically Weaker section (EWS) and Low Income groups (LIG) is becoming a challenge due to high housing cost and rents. As a matter of fact, it’s also noted that, with increase in population, the solid waste generation also increases subsequently affecting the environment due to inefficiency in collection of waste by local government bodies. Methods of utilizing Solid Waste - especially in form of Plastic bottles, Glass bottles and Metal cans (PGM) are now widely used as an alternative material for construction of low-cost building by Non-Government Organizations (NGOs) in developing countries like India to help the urban poor afford a shelter. The application of disposed plastic bottle used in construction of single dwelling significantly reduces the overall cost of construction to as much as 14% compared to traditional construction material. Therefore, considering its cost-benefit result, it’s possible to provide housing to EWS and LIGs at an affordable price. In this paper, we estimated the quantity of plastic bottles generated in Bhubaneswar which further helped to estimate the possible number of single dwelling unit that can be constructed on yearly basis so as to refrain from further housing shortage. The estimation results will be practically used for planning and managing low-cost housing business by local government and NGOs.

Keywords: construction, dwelling unit, plastic bottle, solid waste generation, groups

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Authors: Arjun, Gautam, Sanjeev Naval

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Concrete technology has been changing rapidly and constantly since its discovery. Concrete is the most widely used man-made construction material, versatility of making concrete is the 2nd largest consumed material on earth. In this paper an effort has been made to use metal aggregates in concrete has been discussed, the metal aggregates has been named as “BAUT” which had outstandingly qualities to resist shear, tension and compression forces. In this paper, COARSE BAUT AGGREGATES (C.B.A.) 10mm & 20mm and FINE BAUT AGGREGATES (F.B.A.) 3mm were divided and used for making high performance concrete (H.P.C). This “BAUT” had cutting edge technology through draft and design by the use of Auto CAD, ANSYS software can be used effectively In this research paper we study high performance concrete (H.P.C) with “BAUT” and consider the grade of M65 and finally we achieved the result of 90-95 Mpa (high compressive strength) for mega structures and irregular structures where center of gravity (CG) is not balanced. High Performance BAUT Concrete is the extraordinary qualities like long-term performance, no sorptivity by BAUT AGGREGATES, better rheological, mechanical and durability proportion that conventional concrete. This high strength BAUT concrete using “BAUT” is applied in the construction of mega structure like skyscrapers, dam, marine/offshore structures, nuclear power plants, bridges, blats and impact resistance structures. High Performance BAUT Concrete which is a controlled concrete possesses invariable high strength, reasonable workability and negligibly permeability as compare to conventional concrete by the mix of Super Plasticizers (SMF), silica fume and fly ash.

Keywords: BAUT, High Strength Concrete, High Performance Concrete, Fine BAUT Aggregate, Coarse BAUT Aggregate, metal aggregates, cutting edge technology

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Authors: Feng Wang, Vladislav Vasilyev

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Ferrocene (Fe(C5H5)2, i.e., di-cyclopentadienyle iron (FeCp2) or Fc) is a unique example of ‘wrong but seminal’ in chemistry history. It has significant applications in a number of areas such as homogeneous catalysis, polymer chemistry, molecular sensing, and nonlinear optical materials. However, the ‘molecular carousel’ has been a ‘notoriously difficult example’ and subject to long debate for its conformation and properties. Ferrocene is a dynamic molecule. As a result, understanding of the dynamical properties of ferrocene is very important to understand the conformational properties of Fc. In the present study, molecular dynamic (MD) simulations are performed. In the simulation, we use 5 geometrical parameters to define the overall conformation of Fc and all the rest is a thermal noise. The five parameters are defined as: three parameters d---the distance between two Cp planes, α and δ to define the relative positions of the Cp planes, in which α is the angle of the Cp tilt and δ the angle the two Cp plane rotation like a carousel. Two parameters to position the Fe atom between two Cps, i.e., d1 for Fe-Cp1 and d2 for Fe-Cp2 distances. Our preliminary MD simulation discovered the five parameters behave differently. Distances of Fe to the Cp planes show that they are independent, practically identical without correlation. The relative position of two Cp rings, α, indicates that the two Cp planes are most likely not in a parallel position, rather, they tilt in a small angle α≠ 0°. The mean plane dihedral angle δ ≠ 0°. Moreover, δ is neither 0° nor 36°, indicating under those conditions, Fc is neither in a perfect eclipsed structure nor a perfect staggered structure. The simulations show that when the temperature is above 80K, the conformers are virtually in free rotations, A very interesting result from the MD simulation is the five C-Fe bond distances from the same Cp ring. They are surprisingly not identical but in three groups of 2, 2 and 1. We describe the pentagon formed by five carbon atoms as ‘turtle swimming’ for the motion of the Cp rings of Fc as shown in their dynamical animation video. The Fe- C(1) and Fe-C(2) which are identical as ‘the turtle back legs’, Fe-C(3) and Fe-C(4) which are also identical as turtle front paws’, and Fe-C(5) ---’the turtle head’. Such as ‘turtle swimming’ analog may be able to explain the single substituted derivatives of Fc. Again, the mean Fe-C distance obtained from MD simulation is larger than the quantum mechanically calculated Fe-C distances for eclipsed and staggered Fc, with larger deviation with respect to the eclipsed Fc than the staggered Fc. The same trend is obtained for the five Fe-C-H angles from same Cp ring of Fc. The simulated mean IR spectrum at 7K shows split spectral peaks at approximately 470 cm-1 and 488 cm-1, in excellent agreement with quantum mechanically calculated gas phase IR spectrum for eclipsed Fc. As the temperature increases over 80K, the clearly splitting IR spectrum become a very board single peak. Preliminary MD results will be presented.

Keywords: ferrocene conformation, molecular dynamics simulation, conformer orientation, eclipsed and staggered ferrocene

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Authors: Ali Dehghan Manshadi, David H. StJohn, Matthew S. Dargusch, M. Qian

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Biocompatible, highly porous titanium scaffolds were manufactured by metal injection moulding of spherical titanium powder (powder size: -45 µm) with potassium chloride (powder size: -250 µm) as a space holder. Property evaluation of scaffolds confirmed a high level of compatibility between their mechanical properties and those of human cortical bone. The optimum sintering temperature was found to be 1250°C producing scaffolds with more than 90% interconnected pores in the size range of 200-250 µm, yield stress of 220 MPa and Young’s modulus of 7.80 GPa, all of which are suitable for bone tissue engineering. Increasing the sintering temperature to 1300°C increased the Young’s modulus to 22.0 GPa while reducing the temperature to 1150°C reduced the yield stress to 120 MPa due to incomplete sintering. The residual potassium chloride was determined vs. sintering temperature. A comparison was also made between the porous titanium scaffolds fabricated in this study and the additively manufactured titanium lattices of similar porosity reported in the literature.

Keywords: titanium, metal injection moulding, mechanical properties, scaffolds

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Authors: Siraj Beyan Mohamed, Woldia University

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The study is accompanied in northern Ethiopian basement rocks, Finarwa area, and its surrounding areas, south eastern Tigray. From the field observations, the geology of the area haven been described and mapped based on mineral composition, texture, structure, and colour of both fresh and weather rocks. Inductively coupled plasma mass spectrometry (ICP-MS) and atomic absorption spectrometry (AAS) have conducted to analysis gold and base metal mineralization. The ore mineral under microscope are commonly base metal sulphides pyrrhotite, Chalcopyrite, pentilanditeoccurring in variable proportions. Galena, chalcopyrite, pyrite, and gold mineral are hosted in quartz vein. Pyrite occurs both in quartz vein and enclosing rocks as a primary mineral. The base metal sulfides occur as disseminated, vein filling, and replacement. Geochemical analyses result determination of the threshold of geochemical anomalies is directly related to the identification of mineralization information. From samples, stream sediment samples and the soil samples indicated that the most promising mineralization occur in the prospect area are gold(Au), copper (Cu), and zinc (Zn). This is also supported by the abundance of chalcopyrite and sphalerite in some highly altered samples. The stream sediment geochemical survey data shows relatively higher values for zinc compared to Pb and Cu. The moderate concentration of the base metals in some of the samples indicates availability base metal mineralization in the study area requiring further investigation. The rock and soil geochemistry shows the significant concentration of gold with maximum value of 0.33ppm and 0.97 ppm in the south western part of the study area. In Finarwa, artisanal gold mining has become an increasingly widespread economic activity of the local people undertaken by socially differentiated groups with a wide range of education levels and economic backgrounds incorporating a wide variety of ‘labour intensive activities without mechanisation.

Keywords: gold, base metal, anomaly, threshold

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Authors: Madhan Vinu, Yue-Chun Jiang, Yi-Feng Lin, Chia-Her Lin

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An effective approach to enhance the ethanol/water pervaporation of mixed matrix membranes prepared from three microporous aluminium based metal-organic frameworks (MOFs), [Al(OH)(BPDC)] (DUT-5), [Al(OH)(NDC)] (DUT-4) and [Al(OH)(BzPDC)] (CAU-8) have been synthesized by employing solvothermal reactions. Interestingly, all Al-MOFs showed attractive surface area with microporous 12.3, 10.2 and 8.0 Å for DUT-5, DUT-4 and CAU-8 MOFs which are confirmed through N₂ gas sorption measurements. All the microporous compounds are highly stable as confirmed by thermogravimetric analysis and temperature-dependent powder X-ray diffraction measurements. Furthermore, the synthesized microporous MOF particles of DUT-5, DUT-4, and CAU-8 were successfully incorporated into biological chitosan (CS) membranes to form DUT-5@CS, DUT-4@CS, and CAU-8@CS membranes. The different MOF loadings such as 0.1, 0.15, and 0.2 wt% in CS networks have been prepared, and the same were used to separate mixtures of water and ethanol at 25ºC in the pervaporation process. In particular, when 0.15 wt% of DUT-5 was loaded, MOF@CS membrane displayed excellent permeability and selectivity in ethanol/water separation than that of the previous literature. These CS based membranes separation through functionalized microporous MOFs reveals the key governing factors that are essential for designing novel MOF membranes for bioethanol purification.

Keywords: metal-organic framework, microporous materials, separation, chitosan membranes

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Authors: Fisseha Zewdie, Naresh Bhatnagar

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Lightweight and strong aluminum foam is developed by reinforcing Al-Si-Cu alloy (LM24) with Cermet Hollow Spheres (CHS) as porous creating agents. The foam samples were prepared by mixing the CHS in molten LM24 at 750°C, using gravity and stir casting. The CHSs were fabricated using a blend of silicon carbide and stainless-steel powders using the powder metallurgy technique. It was found that CHS reinforcement greatly enhances the performance of the composite metal foam, making it suitable for high impact loading applications such as crash protection and shock absorption. This study examined the strength, density, energy absorption and possible applications of the new aluminum foam. The results revealed that the LM24 foam reinforced with the CHS has the highest energy absorption of about 88 MJ/m3 among all categories of foam samples tested. Its density was found to be 1.3 g/cm3, while the strength, densification strains and porosity were 420 MPa, 34% and 70%, respectively. Besides, the matrix and reinforcement's microstructure, chemical composition, X-ray diffraction, HRTEM and related micrographic analyses are performed for characterization and verifications.

Keywords: composite metal foam, hollow spheres, gravity casting, energy absorption

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Authors: Ashish Bohre, Blaž Likozar, Saikat Dutta, Dionisios G. Vlachos, Basudeb Saha

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Graphene oxide, decorated with surface oxygen functionalities, has emerged as a sustainable alternative to precious metal catalysts for many reactions. Herein, we report for the first time that graphene oxide becomes super active for C-C coupling upon incorporation of multilayer crystalline features, highly oxidized surface, Brønsted acidic functionalities and defect sites on the surface and edges via modified oxidation. The resulting improved graphene oxide (IGO) demonstrates superior activity to commonly used framework zeolites for upgrading of low carbon biomass furanics to long carbon chain aviation fuel precursors. A maximum 95% yield of C15 fuel precursor with high selectivity is obtained at low temperature (60 C) and neat conditions via hydroxyalkylation/alkylation (HAA) of 2-methylfuran (2-MF) and furfural. The coupling of 2-MF with carbonyl molecules ranging from C3 to C6 produced the precursors of carbon numbers 12 to 21. The catalyst becomes inactive in the 4th cycle due to the loss of oxygen functionalities, defect sites and multilayer features; however, regains comparable activity upon regeneration. Extensive microscopic and spectroscopic characterization of the fresh and reused IGO is presented to elucidate high activity of IGO and to establish a correlation between activity and surface and structural properties. Kinetic Monte Carlo (KMC) and density functional theory (DFT) calculations are presented to further illustrate the surface features and the reaction mechanism.

Keywords: methacrylic acid, itaconic acid, biomass, monomer, solid base catalyst

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Authors: Ren Zuo Wang

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In this paper, in order to investigate the behavior of the wood structure, the non-linearity of wood material model in LS-DYNA is adopted. It is difficult and less efficient to conduct the experiment of the ancient wood structure, hence LS-DYNA software can be used to simulate nonlinear responses of ancient wood structure. In LS-DYNA software, there is material model called *MAT_WOOD or *MAT_143. This model is to simulate a single-element response of the wood subjected to tension and compression under the parallel and the perpendicular material directions. Comparing with the exact solution and numerical simulations results using LS-DYNA, it demonstrates the accuracy and the efficiency of the proposed simulation method.

Keywords: LS-DYNA, wood structure, single-element simulations, MAT_143

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Authors: Deniz Sahin

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This study provides a literature review of the special issue on wastewater treatment technologies, especially membrane technologies. Currently, wastewater is a serious and increasing worldwide problem with an adverse effect on the environment and living organisms. For this reason, many technologies have been developed to treat wastewater before discharging it to water bodies. We have been discussed membrane technologies to remove contaminants from wastewater such as heavy metals, dyes, pesticides, etc., which represent the main pollutants in wastewater. All the properties of these technologies including performance, economics, simplicity, and operability are also compared with other wastewater treatment technologies. The conventional water treatment technologies have the disadvantages of low separation efficiency, high energy consumption, and strict operating temperature. To overcome these difficulties, membrane technologies have been developed and used in wastewater treatment. Membrane technology uses a selectively permeable membrane to remove suspended and dissolved solids from water. This membrane is a very thin film of synthetic organic or inorganic materials, that can allow a very selective separation between a mixture and its components. Examples of membrane technologies include microfiltration (MF), ultrafiltration (UF), nanofiltration (NF), reverse osmosis (RO), electrodialysis (ED), gas separation, etc. Most of these technologies have been used extensively for the treatment of heavy metal wastewater. For instance, wastewater that contains Cu²⁺, Cd²⁺, Pb²⁺, Zn²⁺ was treated by ultrafiltration technology. It was shown that complete removal of metal ions could be achieved.

Keywords: industrial pollution, membrane technologies, metal ions, wastewater

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Authors: B. N. Makhanya, S. F. Ndulini, M. S. Mthembu

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Heavy metals are hazardous pollutants present in both industrial and domestic wastewater. They are usually disposed directly into natural streams, and when left untreated, they are a major cause of natural degradation and diseases. This study aimed to determine the ability of microalgae to remove heavy metals from coal mine wastewater. The green algae were grown and used for heavy metal removal in a laboratory bench. The physicochemical parameters and heavy metal removal were determined at 24 hours intervals for 5 days. The highest removal efficiencies were found to be 85%, 95%, and 99%, for Fe, Zn, and Cd, respectively. Copper and aluminium both had 100%. The results also indicated that the correlation between physicochemical parameters and all heavy metals were ranging from (0.50 ≤ r ≤ 0.85) for temperature, which indicated moderate positive to a strong positive correlation, pH had a very weak negative to a very weak positive correlation (-0.27 ≤ r ≤ 0.11), and chemical oxygen demand had a fair positive to a very strong positive correlation (0.69 ≤ r ≤ 0.98). The paired t-test indicated the removal of heavy metals to be statistically significant (0.007 ≥ p ≥ 0.000). Therefore, results showed that the microalgae used in the study were capable of removing heavy metals from industrial wastewater using possible mechanisms such as binding and absorption. Compared to the currently used technology for wastewater treatment, the microalgae may be the alternative to industrial wastewater treatment.

Keywords: heavy metals, industrial wastewater, microalgae, physiochemical parameters

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Authors: Salima Tabti, Amel Djedouani., Djouhra Aggoun, Ismail Warad

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The reaction of copper (II) with 4-hydroxy-3-[(2E)-3-(1H-indol-3-yl)prop-2-enoyl]-6-methyl-2H-pyran-2-one (HL) lead to a new complexe: Cu(L)₂(DMF)₂. The crystal structure of the Cu(L)₂(DMF)₂ complex have been determined by X-ray diffraction methods. The Cu(II) lying on an inversion centre is coordinated to six oxygen atoms forming an octahedral elongated. Additionally, the electrochemical behavior of the metal complexe was investigated by cyclic voltammetry at a glassy carbon electrode (GC) in CH₃CN solution, showing the quasi-reversible redox process ascribed to the reduction of the MII/MI couple. The X-ray single crystal structure data of the complex was matched excellently with the optimized monomer structure of the desired compound; Hirschfeld surface analysis supported the packed crystal lattice 3D network intermolecular forces.

Keywords: chalcones, cyclic voltametry, X-ray, Hirschfeld surface

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Authors: Amit Kumar Haldar, Mark Simms, Ian McDevitt, Anthony Comer

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Interface properties of fiber metal laminates (FML) affects the integrity and deformation failure modes. In this paper, the mechanical behaviours of Ti/GFRP/Ti laminates were experimentally investigated through low-velocity impact tests. Two different surface treatments of Titanium (Ti-6Al-4V) alloy sheets were prepared to obtain the composite interface properties based on annealing and sandblast surface treatment processes. The deformation failure modes, impact load sustaining ability and energy absorption capacity of FMLs were analysed. The impact load and modulus were shown to be dependent on the surface treatments of Titanium (Ti-6Al-4V) alloy sheets. It was demonstrated that the impact load performance was enhanced when titanium surfaces were annealed and sandblasted. It has also been shown that the values of the strength and energy absorption were slightly higher when the tests conducted at relatively higher loading rate, as a result of the rate-sensitive effects on the damage resistance of the FML.

Keywords: fiber metal laminates, metal composite interface, indentation, low velocity impact

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Authors: B. Ravi Kumar, S. Gajanana, K. Hemachandra Reddy, K. Udayani

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Physically into various derived shapes and sizes under the effect of externally applied forces. The spinning process is an advanced plastic working technology and is frequently used for manufacturing axisymmetric shapes. Over the last few decades, Sheet metal spinning has developed significantly and spun products have widely used in various industries. Nowadays the process has been expanded to new horizons in industries, since tendency to use minimum tool and equipment costs and also using lower forces with the output of excellent surface quality and good mechanical properties. The automation of the process is of greater importance, due to its wider applications like decorative household goods, rocket nose cones, gas cylinders, etc. This paper aims to gain insight into the conventional spinning process by employing experimental and numerical methods. The present work proposes an approach for optimizing process parameters are mandrel speed (rpm), roller nose radius (mm), thickness of the sheet (mm). Forming force, surface roughness and strain are the responses.in spinning of Aluminum (2024-T3) using DOE-Response Surface Methodology (RSM) and Analysis of variance (ANOVA). The FEA software is used for modeling and analysis. The process parameters considered in the experimentation.

Keywords: FEA, RSM, process parameters, sheet metal spinning

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Authors: Siddhi Khaire, Samarth Hawaldar, Baladitya Suri

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As efforts towards quantum communication advance, the need for single photon sources becomes imminent. Due to the extremely low energy of a single microwave photon, efforts to build single photon sources and detectors in the microwave range are relatively recent. We plan to use a Cooper Pair Box (CPB) that has a ‘sweet-spot’ where the two energy levels have minimal separation. Moreover, these qubits have fairly large anharmonicity making them close to ideal two-level systems. If the external gate voltage of these qubits is varied rapidly while passing through the sweet-spot, due to Landau-Zener effect, the qubit can be excited almost deterministically. The rapid change of the gate control voltage through the sweet spot induces a non-adiabatic population transfer from the ground to the excited state. The qubit eventually decays into the emission line emitting a single photon. The advantage of this setup is that the qubit can be excited without any coherent microwave excitation, thereby effectively increasing the usable source efficiency due to the absence of control pulse microwave photons. Since the probability of a Landau-Zener transition can be made almost close to unity by the appropriate design of parameters, this source behaves as an on-demand source of single microwave photons. The large anharmonicity of the CPB also ensures that only one excited state is involved in the transition and multiple photon output is highly improbable. Such a system has so far not been implemented and would find many applications in the areas of quantum optics, quantum computation as well as quantum communication.

Keywords: quantum computing, quantum communication, quantum optics, superconducting qubits, flux qubit, charge qubit, microwave single photon source, quantum information processing

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Authors: Uwa C. A., Jamiru T.

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Aluminum based alloys with a certain compositional blend and manufacturing method have been reported to have excellent electrical conductors. In the current investigation, metal powders of Aluminum (Al), Copper (Cu), Niobium (Nb), and Molybdenum (Mo) were weighed in accordance with certain ratios and spread equally by combining the powder particles. The metal particles were mixed using a tube mixer for 12 hours. Before pouring into a 30mm-diameter graphite mold, pre-pressed, and placed into an SPS furnace, the thermal conductivity of the mixed metal powders was evaluated using a portable Thermtest device. Axial pressure of 50 MPa was used at a heating rate of 50 oC/min, and a multi-stage heating procedure with a holding period of 10 min. was used to sinter at temperatures between 300 oC and 480 oC. After being cooled to room temperature, the specimens were unmolded to produce the aluminum, copper, niobium, and molybdenum alloy material. The HPS 2662 Precision Four-point Probe Meter was used to determine the electrical resistivity and the values used to calculate the electrical conductivity of the sintered alloy samples. Finally, the alloy with the highest electrical conductivity and thermal conductivity qualities was the one with the following composition: Al 93.5Cu4Nb1.5Mo1. It also had a density of 3.23 g/cm3. It could be advisable for usage in automobile radiator and electric transmission line components.

Keywords: Al-Cu-Nb-Mo, electrical conductivity, alloy, sintering, thermal conductivity

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Authors: Hyun-Seok Hong, Tae-Chul Jeong, Huai-Cong Liu, Ju Lee

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In this paper, proposes to replace the three-phase SPM for tilting by a single-phase torque actuator of the hybrid multi-DOF system. If a three-phase motor for tilting SPM as acting as instantaneous, low electricity use efficiency, controllability is bad disadvantages. It uses a single-phase torque actuator has a high electrical efficiency compared, good controllability. Thus this will have a great influence on the development and practical use of the system. This study designed a single phase torque actuator in consideration of the magnetic saturation. And compared the SPM and FEM analysis and validation through testing of the production model.

Keywords: hybrid multi-DOF system, SPM, torque actuator, UAV, drone

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Authors: Amani Tahat, Serdal Kirmizialtin

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Trajectory fragment methods such as Markov State Models (MSM), Milestoning (MS) and Transition Path sampling are the prime choice of extending the timescale of all atom Molecular Dynamics simulations. In these approaches, a set of structures that covers the accessible phase space has to be chosen a priori using cluster analysis. Structural clustering serves to partition the conformational state into natural subgroups based on their similarity, an essential statistical methodology that is used for analyzing numerous sets of empirical data produced by Molecular Dynamics (MD) simulations. Local transition kernel among these clusters later used to connect the metastable states using a Markovian kinetic model in MSM and a non-Markovian model in MS. The choice of clustering approach in constructing such kernel is crucial since the high dimensionality of the biomolecular structures might easily confuse the identification of clusters when using the traditional hierarchical clustering methodology. Of particular interest, in the case of MS where the milestones are very close to each other, accurate determination of the milestone identity of the trajectory becomes a challenging issue. Throughout this work we present two cluster analysis methods applied to the cis–trans isomerism of dinucleotide AA. The choice of nucleic acids to commonly used proteins to study the cluster analysis is two fold: i) the energy landscape is rugged; hence transitions are more complex, enabling a more realistic model to study conformational transitions, ii) Nucleic acids conformational space is high dimensional. A diverse set of internal coordinates is necessary to describe the metastable states in nucleic acids, posing a challenge in studying the conformational transitions. Herein, we need improved clustering methods that accurately identify the AA structure in its metastable states in a robust way for a wide range of confused data conditions. The single linkage approach of the hierarchical clustering available in GROMACS MD-package is the first clustering methodology applied to our data. Self Organizing Map (SOM) neural network, that also known as a Kohonen network, is the second data clustering methodology. The performance comparison of the neural network as well as hierarchical clustering method is studied by means of computing the mean first passage times for the cis-trans conformational rates. Our hope is that this study provides insight into the complexities and need in determining the appropriate clustering algorithm for kinetic analysis. Our results can improve the effectiveness of decisions based on clustering confused empirical data in studying conformational transitions in biomolecules.

Keywords: milestoning, self organizing map, single linkage, structure clustering

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Authors: B. S. Yadav, A. Mani, S. Srivastava

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Chickpea (Cicer arietinum L.) is an annual, self-pollinating, diploid (2n = 2x = 16) pulse crop that ranks second in world legume production after common bean (Phaseolus vulgaris). ICC 4958 flowers approximately 39 days after sowing under peninsular Indian conditions and the crop matures in less than 90 days in rained environments. The estimated collective yield losses due to abiotic stresses (6.4 million t) have been significantly higher than for biotic stresses (4.8 million t). Most legumes are known to be salt sensitive, and therefore, it is becoming increasingly important to produce cultivars tolerant to high-salinity in addition to other abiotic and biotic stresses for sustainable chickpea production. Our aim was to identify the genes that are involved in the defence mechanism against heavy metal toxicity in chickpea and establish the biological network of heavy metal toxicity in chickpea. ICC4958 variety of chick pea was taken and grown in normal condition and 150µM concentration of different heavy metal salt like CdCl₂, K₂Cr2O₇, NaAsO₂. At 15th day leave samples were collected and stored in RNA Later solution microarray was performed for checking out differential gene expression pattern. Our studies revealed that 111 common genes that involved in defense mechanism were up regulated and 41 genes were commonly down regulated during treatment of 150µM concentration of CdCl₂, K₂Cr₂O₇, and NaAsO₂. Biological network study shows that the genes which are differentially expressed are highly connected and having high betweenness and centrality.

Keywords: abiotic stress, biological network, chickpea, microarray

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Authors: Neelima Meravi, Santosh Prajapati

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The present study was conducted over a period of three years on fly ash dyke. The physicochemical analysis of fly ash (pH, WHC, BD, porosity, EC% OC & available P, heavy metal content etc.) was performed before and after the growth of plant species. Fly ash was analyzed after concentrated nitric acid digestion by atomic absorption spectrophotometer AAS-7000b(Shimadzu) for heavy metals. The dyke was colonized by the propagules of native species over a period of time, and it was observed that fly ash was contaminated by heavy metals and plants were able to ameliorate the metal concentration of dyke. The growth of plant species also improved the condition of fly ash so that it can be used for agricultural purposes. Phytosociological studies of the fly ash dyke were performed so that these plants may be used for reclamation of fly ash for subsequent use in agriculture.

Keywords: fly ash, heavy metals, IVI, phytosociology, reclamation

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Authors: Umashankar Morya, Somnath Basu

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Metalloids like arsenic are often present as contaminants in industrial effluents. Removal of the same is essential before the safe discharge of the wastewater into the environment. Otherwise, these pollutants tend to percolate into aquifers over a period of time and contaminate drinking water sources. Several adsorbents, including metal powders, carbon nanotubes and zeolites, are being used for this purpose, with varying degrees of success. However, most of these solutions are not only costly but also not always readily available. This restricts their use, especially among financially weaker communities. Slag generated globally from primary steelmaking operations exceeds 200 billion kg every year. Some of it is utilized for applications like road construction, filler in reinforced concrete, railway track ballast and recycled into iron ore agglomeration processes. However, these usually involve low-value addition, and a significant amount of the slag still ends up in a landfill. However, there is a strong possibility that the constituents in the steelmaking slag may immobilize metalloid contaminants present in wastewater through a combination of adsorption and precipitation of insoluble product(s). Preliminary experiments have already indicated that exposure to basic oxygen steelmaking slag does reduce pollutant concentration in wastewater. In addition, the slag is relatively inexpensive and available in large quantities and in several countries across the world. Investigations on the mechanism of interactions at the water-solid interfaces have been in progress for some time. However, at the same time, there are concerns about the possibility of leaching of metal ions from the slag particles in concentrations greater than what exists in the water bodies where the “treated” wastewater would eventually be discharged. The effect of such leached ions on the aquatic flora and fauna is yet uncertain. This has prompted the present investigation, which focuses on the leaching of metal ions from steelmaking slag particles in contact with wastewater, and the influence of these ions on the removal of contaminant species. Experiments were carried out to quantify the leaching behavior of different ionic species upon exposure of the slag particles to simulated wastewater, both with and without specific metalloid contaminants.

Keywords: slag, water, metalloid, heavy metal, wastewater

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Authors: Mohamed Gouda

Abstract:

Antibacterial wound dressings based on cellulose nanofibers containing different metal nanoparticles (CMC-MNPs) were synthesized using an electrospinning technique. First, the composite of carboxymethyl cellulose containing different metal nanoparticles (CMC/MNPs), such as copper nanoparticles (CuNPs), iron nanoparticles (FeNPs), zinc nanoparticles (ZnNPs), cadmium nanoparticles (CdNPs) and cobalt nanoparticles (CoNPs) were synthesized, and finally, these composites were transferred to the electrospinning process. Synthesized CMC-MNPs were characterized using scanning electron microscopy (SEM) coupled with high-energy dispersive X-ray (EDX) and UV-visible spectroscopy used to confirm nanoparticle formation. The SEM images clearly showed regular flat shapes with semi-porous surfaces. All MNPs were well distributed inside the backbone of the cellulose without aggregation. The average particle diameters were 29-39 nm for ZnNPs, 29-33 nm for CdNPs, 25-33 nm for CoNPs, 23-27 nm for CuNPs and 22-26 nm for FeNPs. Surface morphology, water uptake and release of MNPs from the nanofibers in water and antimicrobial efficacy were studied. SEM images revealed that electrospun CMC-MNPs nanofibers are smooth and uniformly distributed without bead formation with average fiber diameters in the range of 300 to 450 nm. Fiber diameters were not affected by the presence of MNPs. TEM images showed that MNPs are present in/on the electrospun CMC-MNPs nanofibers. The diameter of the electrospun nanofibers containing MNPs was in the range of 300–450 nm. The MNPs were observed to be spherical in shape. The CMC-MNPs nanofibers showed good hydrophilic properties and had excellent antibacterial activity against the Gram-negative bacteria Escherichia coli and the Gram-positive bacteria Staphylococcus aureus.

Keywords: electrospinning technique, metal nanoparticles, cellulosic nanofibers, wound dressing

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Authors: Ahmed Emara, Maged Ghoneima, Mohamed Dessouky

Abstract:

Demand for low power fast memories is increasing with the increase in IC’s complexity, in this paper we introduce a proposal for a compact SRAM based on memristor devices. The compact size of the proposed cell (1T2M compared to 6T of traditional SRAMs) allows denser memories on the same area. In this paper, we will discuss the proposed memristor memory cell for single/multi bit data storing configurations along with the writing and reading operations. Stored data stability across successive read operation will be illustrated, operational simulation results and a comparison of our proposed design with previously conventional SRAM and previously proposed memristor cells will be provided.

Keywords: memristor, multi-bit, single-bit, circuits, systems

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Authors: Mhaned Oubounyt, Jan Baumbach

Abstract:

Differences in co-expression networks between two or multiple cells (sub)types across conditions is a pressing problem in single-cell RNA sequencing (scRNA-seq). A key challenge is to define those co-variations that differ between or among cell types and/or conditions and phenotypes to examine small regulatory networks that can explain mechanistic differences. To this end, we developed SCANet, an all-in-one Python package that uses state-of-the-art algorithms to facilitate the workflow of a combined single-cell GCN (Gene Correlation Network) and GRN (Gene Regulatory Networks) pipeline, including inference of gene co-expression modules from scRNA-seq, followed by trait and cell type associations, hub gene detection, co-regulatory networks, and drug-gene interactions. In an example case, we illustrate how SCANet can be applied to identify regulatory drivers behind a cytokine storm associated with mortality in patients with acute respiratory illness. SCANet is available as a free, open-source, and user-friendly Python package that can be easily integrated into systems biology pipelines.

Keywords: single-cell, co-expression networks, drug-gene interactions, co-regulatory networks

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Authors: Rui Zhao, Dongxu Zhang, Min Wan

Abstract:

Composite materials are widely used in the fields of aviation, aerospace, and transportation due to their lightweight and high strength. Functionalization of composite structures is a hot topic in the future development of composite materials. This article proposed a polyimide-resin based composite material with a sensing function. This material can serve as a sensor to achieve deformation monitoring of metal sheets in room temperature environments. In the deformation process of metal sheets, the slope of the linear fitting line for the corresponding material resistance change rate is different in the elastic stage and the plastic strengthening stage. Therefore, the slope of the material resistance change rate can be used to characterize the deformation stage of the metal sheet. In addition, the resistance change rate of the material exhibited a good negative linear relationship with temperature in a high-temperature environment, and the determination coefficient of the linear fitting line for the change rate of material resistance in the range of 520-650℃ was 0.99. These results indicate that the material has the potential to be applied in the monitoring of mechanical properties of structural materials and temperature monitoring of high-temperature environments.

Keywords: polyimide, composite, sensing, resistance change rate

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Authors: B. S. Boyanov, A. B. Peltekov, K. I. Ivanov

Abstract:

The ferrites of Zn, Cd, Cu, and mixed ferrites with NiO, MnO, MgO, CoO, ZnO, BaO combine the properties of dielectrics, semiconductors, ferro-magnets, catalysts, etc. The ferrites are used in an impressive range of applications due to their remarkable properties. A specific disadvantage of ferrites is that they are undesirably obtained in a lot of processes connected with metal production. They are very stable and poorly soluble compounds. The obtained ZnFe2O4 in zinc production connecting about 15% of the total zinc remains practically insoluble in dilute solutions of sulfuric acid. This decreases the degree of recovery of zinc and necessitates to further process the zinc-containing cake. In this context, the ferrites; ZnFe2O4, CdFe2O4, and CuFe2O4 are synthesized in laboratory conditions using ceramic technology. Their homogeneity and structure are proven by X-Ray diffraction analysis and Mössbauer spectroscopy. The synthesized ferrites are subjected to strong acid and high temperature leaching with solutions of H2SO4, HCl, and HNO3 (7, 10 and 15 %). The results indicate that the highest degree of leaching of Zn, Cd, and Cu from the ferrites is achieved by use of HCl. The resulting values for the degree of leaching of metals using H2SO4 are lower, but still remain significantly higher for all of the experimental conditions compared to the values obtained using HNO3. Five zinc sulfide concentrates are characterized for iron content by chemical analysis, Web-based Information System, and iron phases by Mössbauer spectroscopy. The charging was optimized using the criterion of minimal amount of zinc ferrite produced when roasting the concentrates in a fluidized bed. The results obtained are interpreted in terms of the hydrometallurgical zinc production and maximum recovery of zinc, copper and cadmium from initial zinc sulfide concentrates after their roasting.

Keywords: hydrometallurgy, inorganic acids, solubility, zinc ferrite

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Authors: Mariam Alsharifi, Hussein Znad, Ming Ang

Abstract:

Considering the environmental issues and the shortage in the conventional fossil fuel sources, biodiesel has gained a promising solution to shift away from fossil based fuel as one of the sustainable and renewable energy. It is synthesized by transesterification of vegetable oils or animal fats with alcohol (methanol or ethanol) in the presence of a catalyst. This study focuses on synthesizing a high efficient Li/TiO2 heterogeneous catalyst for biodiesel production from canola oil. In this work, lithium immobilized onto TiO2 by the simple impregnation method. The catalyst was evaluated by transesterification reaction in a batch reactor under moderate reaction conditions. To study the effect of Li concentrations, a series of LiNO3 concentrations (20, 30, 40 wt. %) at different calcination temperatures (450, 600, 750 ºC) were evaluated. The Li/TiO2 catalysts are characterized by several spectroscopic and analytical techniques such as XRD, FT-IR, BET, TG-DSC and FESEM. The optimum values of impregnated Lithium nitrate on TiO2 and calcination temperature are 30 wt. % and 600 ºC, respectively, along with a high conversion to be 98 %. The XRD study revealed that the insertion of Li improved the catalyst efficiency without any alteration in structure of TiO2 The best performance of the catalyst was achieved when using a methanol to oil ratio of 24:1, 5 wt. % of catalyst loading, at 65◦C reaction temperature for 3 hours of reaction time. Moreover, the experimental kinetic data were compatible with the pseudo-first order model and the activation energy was (39.366) kJ/mol. The synthesized catalyst Li/TiO2 was applied to trans- esterify used cooking oil and exhibited a 91.73% conversion. The prepared catalyst has shown a high catalytic activity to produce biodiesel from fresh and used oil within mild reaction conditions.

Keywords: biodiesel, canola oil, environment, heterogeneous catalyst, impregnation method, renewable energy, transesterification

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Authors: Pitigalage Chamath Chandira Peiris

Abstract:

A widely researched domain in the field of image processing in recent times has been single image super-resolution, which tries to restore a high-resolution image from a single low-resolution image. Many more single image super-resolution efforts have been completed utilizing equally traditional and deep learning methodologies, as well as a variety of other methodologies. Deep learning-based super-resolution methods, in particular, have received significant interest. As of now, the most advanced image restoration approaches are based on convolutional neural networks; nevertheless, only a few efforts have been performed using Transformers, which have demonstrated excellent performance on high-level vision tasks. The effectiveness of CNN-based algorithms in image super-resolution has been impressive. However, these methods cannot completely capture the non-local features of the data. Enhancer is a simple yet powerful Transformer-based approach for enhancing the resolution of images. A method for single image super-resolution was developed in this study, which utilized an efficient and effective transformer design. This proposed architecture makes use of a locally enhanced window transformer block to alleviate the enormous computational load associated with non-overlapping window-based self-attention. Additionally, it incorporates depth-wise convolution in the feed-forward network to enhance its ability to capture local context. This study is assessed by comparing the results obtained for popular datasets to those obtained by other techniques in the domain.

Keywords: single image super resolution, computer vision, vision transformers, image restoration

Procedia PDF Downloads 105