Search results for: charge
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 913

Search results for: charge

313 Modelling and Simulating CO2 Electro-Reduction to Formic Acid Using Microfluidic Electrolytic Cells: The Influence of Bi-Sn Catalyst and 1-Ethyl-3-Methyl Imidazolium Tetra-Fluoroborate Electrolyte on Cell Performance

Authors: Akan C. Offong, E. J. Anthony, Vasilije Manovic

Abstract:

A modified steady-state numerical model is developed for the electrochemical reduction of CO2 to formic acid. The numerical model achieves a CD (current density) (~60 mA/cm2), FE-faradaic efficiency (~98%) and conversion (~80%) for CO2 electro-reduction to formic acid in a microfluidic cell. The model integrates charge and species transport, mass conservation, and momentum with electrochemistry. Specifically, the influences of Bi-Sn based nanoparticle catalyst (on the cathode surface) at different mole fractions and 1-ethyl-3-methyl imidazolium tetra-fluoroborate ([EMIM][BF4]) electrolyte, on CD, FE and CO2 conversion to formic acid is studied. The reaction is carried out at a constant concentration of electrolyte (85% v/v., [EMIM][BF4]). Based on the mass transfer characteristics analysis (concentration contours), mole ratio 0.5:0.5 Bi-Sn catalyst displays the highest CO2 mole consumption in the cathode gas channel. After validating with experimental data (polarisation curves) from literature, extensive simulations reveal performance measure: CD, FE and CO2 conversion. Increasing the negative cathode potential increases the current densities for both formic acid and H2 formations. However, H2 formations are minimal as a result of insufficient hydrogen ions in the ionic liquid electrolyte. Moreover, the limited hydrogen ions have a negative effect on formic acid CD. As CO2 flow rate increases, CD, FE and CO2 conversion increases.

Keywords: carbon dioxide, electro-chemical reduction, ionic liquids, microfluidics, modelling

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312 The Analysis of Spatial Development: Malekan City

Authors: Rahim Sarvar, Bahram Azadbakht, Samira Safaee

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The leading goal of all planning is to attain sustainable development, regional balance, suitable distribution of activities, and maximum use of environmental capabilities in the process of development of regions. Intensive concentration of population and activities in one or some limited geographical locality is of main characteristics of most developing countries, especially Iran. Not considering the long-term programs and relying on temporary and superficial plans by people in charge of decision-making to attain their own objectives causes obstacles, resulting in unbalance development. The basic reason for these problems is to establish the development planning while economic aspects are merely considered and any attentions are not paid to social and regional feedbacks, what have been ending up to social and economic inequality, unbalanced distribution of development among the regions as well. In addition to study of special planning and structure of the county of Malekan, this research tries to achieve some other aims, i.e. recognition and introduction of approaches in order to utilize resources optimally, to distribute the population, activities, and facilities in optimum fashion, and to investigate and identify the spatial development potentials of the County. Based on documentary, descriptive, analytical, and field studies, this research employs maps to analyze the data, investigates the variables, and applies SPSS, Auto CAD, and Arc View software. The results show that the natural factors have a significant influence on spatial layout of settlements; distribution of facilities and functions are not equal among the rural districts of the county; and there is a spatial equivalence in the region area between population and number of settlements.

Keywords: development, entropy index, Malekan City, planning, regional equilibrium

Procedia PDF Downloads 439
311 Towards Binder-Free and Self Supporting Flexible Supercapacitor from Carbon Nano-Onions and Their Composite with CuO Nanoparticles

Authors: Debananda Mohapatra, Subramanya Badrayyana, Smrutiranjan Parida

Abstract:

Recognizing the upcoming era of carbon nanostructures and their revolutionary applications, we investigated the formation and supercapacitor application of highly pure and hydrophilic carbon nano-onions (CNOs) by economical one-step flame-synthesis procedure. The facile and scalable method uses easily available organic carbon source such as clarified butter, restricting the use of any catalyst, sophisticated instrumentation, high vacuum and post processing purification procedure. The active material was conformally coated onto a locally available cotton wipe by “sonicating and drying” process to obtain novel, lightweight, inexpensive, flexible, binder-free electrodes with strong adhesion between nanoparticles and porous wipe. This interesting electrode with CNO as the active material delivers a specific capacitance of 102.16 F/g, the energy density of 14.18 Wh/kg and power density of 2448 W/kg which are the highest values reported so far in symmetrical two electrode cell configuration with 1M Na2SO4 as an electrolyte. Incorporation of CuO nanoparticles to these functionalized CNOs by one-step hydrothermal method add up to a significant specific capacitance of 420 F/g with deliverable energy and power density at 58.33 Wh/kg and 4228 W/kg, respectively. The free standing CNOs, as well as CNO-CuO composite electrode, showed an excellent cyclic performance and stability retaining 95 and 90% initial capacitance even after 5000 charge-discharge cycles at a current density of 5 A/g. This work presents a new platform for high performance supercapacitors for next generation wearable electronic devices.

Keywords: binder-free, flame synthesis, flexible, carbon nano-onion

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310 Efficient Oxygen Evolution and Gas Bubble Release by a Low-Bubble-Adhesion Iron-Nickel Vanadate Electrocatalyst

Authors: Kamran Dastafkan, Chuan Zhao

Abstract:

Improving surface chemistry is a promising approach in addition to the rational alteration in the catalyst composition to advance water electrolysis. Here, we demonstrate an evident enhancement of oxygen evolution on an iron-nickel vanadate catalyst synthesized by a facile successive ionic adsorption and reaction method. The vanadate-modified catalyst demonstrates a highly efficient oxygen evolution in 1 M KOH by requiring low overpotentials of 274 and 310 mV for delivering large current densities of 100 and 400 mA cm⁻², respectively where vigorous gas bubble evolution occurs. Vanadate modification augments the OER activity from three aspects. (i) Both the electrochemical surface area (47.1 cm²) and intrinsic activity (318 mV to deliver 10 mA cm⁻² per unit ECSA) of the catalytic sites are improved. (ii) The amorphous and roughened nanoparticle-comprised catalyst film exhibits a high surface wettability and a low-gas bubble-adhesion, which is beneficial for the accelerated mass transport and gas bubble dissipation at large current densities. The gas bubble dissipation behavior is studied by operando dynamic specific resistance measurements where a significant change in the variation of the interfacial resistance during the OER is detected for the vanadate-modified catalyst. (iii) The introduced vanadate poly-oxo-anions with high charge density have electronic interplay with Fe and Ni catalytic centers. Raman study reveals the structural evolution of β-NiOOH and γ-FeOOH phases during the OER through the vanadate-active site synergistic interactions. Achievement of a high catalytic turnover of 0.12 s⁻¹ put the developed FeNi vanadate among the best recent catalysts for water oxidation.

Keywords: gas bubble dissipation, iron-nickel vanadate, low-gas bubble-adhesion catalyst, oxygen evolution reaction

Procedia PDF Downloads 129
309 White Light Emitting Carbon Dots- Surface Modification of Carbon Dots Using Auxochromes

Authors: Manasa Perikala, Asha Bhardwaj

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Fluorescent carbon dots (CDs), a young member of Carbon nanomaterial family, has gained a lot of research attention across the globe due to its highly luminescent emission properties, non-toxic behavior, stable emission properties, and zero re-absorption lose. These dots have the potential to replace the use of traditional semiconductor quantum dots in light-emitting devices (LED’s, fiber lasers) and other photonic devices (temperature sensor, UV detector). However, One major drawback of Carbon dots is that, till date, the actual mechanism of photoluminescence (PL) in carbon dots is still an open topic of discussion among various researchers across the globe. PL mechanism of CDs based on wide particle size distribution, the effect of surface groups, hybridization in carbon, and charge transfer mechanisms have been proposed. Although these mechanisms explain PL of CDs to an extent, no universally accepted mechanism to explain complete PL behavior of these dots is put forth. In our work, we report parameters affecting the size and surface of CDs, such as time of the reaction, synthesis temperature and concentration of precursors and their effects on the optical properties of the carbon dots. The effect of auxochromes on the emission properties and re-modification of carbon surface using an external surface functionalizing agent is discussed in detail. All the explanations have been supported by UV-Visible absorption, emission spectroscopies, Fourier transform infrared spectroscopy and Transmission electron microscopy and X-Ray diffraction techniques. Once the origin of PL in CDs is understood, parameters affecting PL centers can be modified to tailor the optical properties of these dots, which can enhance their applications in the fabrication of LED’s and other photonic devices out of these carbon dots.

Keywords: carbon dots, photoluminescence, size effects on emission in CDs, surface modification of carbon dots

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308 Design and Development of Tandem Dynamometer for Testing and Validation of Motor Performance Parameters

Authors: Vedansh More, Lalatendu Bal, Ronak Panchal, Atharva Kulkarni

Abstract:

The project aims at developing a cost-effective test bench capable of testing and validating the complete powertrain package of an electric vehicle. Emrax 228 high voltage synchronous motor was selected as the prime mover for study. A tandem type dynamometer comprising of two loading methods; inertial, using standard inertia rollers and absorptive, using a separately excited DC generator with resistive coils was developed. The absorptive loading of the prime mover was achieved by implementing a converter circuit through which duty of the input field voltage level was controlled. This control was efficacious in changing the magnetic flux and hence the generated voltage which was ultimately dropped across resistive coils assembled in a load bank with all parallel configuration. The prime mover and loading elements were connected via a chain drive with a 2:1 reduction ratio which allows flexibility in placement of components and a relaxed rating of the DC generator. The development will aid in determination of essential characteristics like torque-RPM, power-RPM, torque factor, RPM factor, heat loads of devices and battery pack state of charge efficiency but also provides a significant financial advantage over existing versions of dynamometers with its cost-effective solution.

Keywords: absorptive load, chain drive, chordal action, DC generator, dynamometer, electric vehicle, inertia rollers, load bank, powertrain, pulse width modulation, reduction ratio, road load, testbench

Procedia PDF Downloads 232
307 Preparation of Electrospun PLA/ENR Fibers

Authors: Jaqueline G. L. Cosme, Paulo H. S. Picciani, Regina C. R. Nunes

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Electrospinning is a technique for the fabrication of nanoscale fibers. The general electrospinning system consists of a syringe filled with polymer solution, a syringe pump, a high voltage source and a grounded counter electrode. During electrospinning a volumetric flow is set by the syringe pump and an electric voltage is applied. This forms an electric potential between the needle and the counter electrode (collector plate), which results in the formation of a Taylor cone and the jet. The jet is moved towards the lower potential, the counter electrode, wherein the solvent of the polymer solution is evaporated and the polymer fiber is formed. On the way to the counter electrode, the fiber is accelerated by the electric field. The bending instabilities that occur form a helical loop movements of the jet, which result from the coulomb repulsion of the surface charge. Trough bending instabilities the jet is stretched, so that the fiber diameter decreases. In this study, a thermoplastic/elastomeric binary blend of non-vulcanized epoxidized natural rubber (ENR) and poly(latic acid) (PLA) was electrospun using polymer solutions consisting of varying proportions of PCL and NR. Specifically, 15% (w/v) PLA/ENR solutions were prepared in /chloroform at proportions of 5, 10, 25, and 50% (w/w). The morphological and thermal properties of the electrospun mats were investigated by scanning electron microscopy (SEM) and differential scanning calorimetry analysis. The SEM images demonstrated the production of micrometer- and sub-micrometer-sized fibers with no bead formation. The blend miscibility was evaluated by thermal analysis, which showed that blending did not improve the thermal stability of the systems.

Keywords: epoxidized natural rubber, poly(latic acid), electrospinning, chemistry

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306 Simultaneous Detection of Dopamine and Uric Acid in the Presence of Ascorbic Acid at Physiological Level Using Anodized Multiwalled Carbon Nanotube–Poldimethylsiloxane Paste Electrode

Authors: Angelo Gabriel Buenaventura, Allan Christopher Yago

Abstract:

A carbon paste electrode (CPE) composed of Multiwalled Carbon Nanotube (MWCNT) conducting particle and Polydimethylsiloxane (PDMS) binder was used for simultaneous detection of Dopamine (DA) and Uric Acid (UA) in the presence of Ascorbic Acid (AA) at physiological level. The MWCNT-PDMS CPE was initially activated via potentiodynamic cycling in a basic (NaOH) solution, which resulted in enhanced electrochemical properties. Electrochemical Impedance Spectroscopy measurements revealed a significantly lower charge transfer resistance (Rct) for the OH--activated MWCNT-PDMS CPE (Rct = 5.08kΩ) as compared to buffer (pH 7)-activated MWCNT-PDMS CPE (Rct = 25.9kΩ). Reversibility analysis of Fe(CN)63-/4- redox couple of both Buffer-Activated CPE and OH--Activated CPE showed that the OH—Activated CPE have peak current ratio (Ia/Ic) of 1.11 at 100mV/s while 2.12 for the Buffer-Activated CPE; this showed an electrochemically reversible behavior for Fe(CN)63-/4- redox couple even at relatively fast scan rate using the OH--activated CPE. Enhanced voltammetric signal for DA and significant peak separation between DA and UA was obtained using the OH--activated MWCNT-PDMS CPE in the presence of 50 μM AA via Differential Pulse Voltammetry technique. The anodic peak currents which appeared at 0.263V and 0.414 V were linearly increasing with increasing concentrations of DA and UA, respectively. The linear ranges were obtained at 25 μM – 100 μM for both DA and UA. The detection limit was determined to be 3.86 μM for DA and 5.61 μM for UA. These results indicate a practical approach in the simultaneous detection of important bio-organic molecules using a simple CPE composed of MWCNT and PDMS with base anodization as activation technique.

Keywords: anodization, ascorbic acid, carbon paste electrodes, dopamine, uric acid

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305 Zeolite Supported Iron-Sensitized TIO₂ for Tetracycline Photocatalytic ‎Degradation under Visible Light: A Comparison between Doping and Ion ‎Exchange ‎

Authors: Ghadeer Jalloul, Nour Hijazi, Cassia Boyadjian, Hussein Awala, Mohammad N. Ahmad, ‎Ahmad Albadarin

Abstract:

In this study, we applied Fe-sensitized TiO₂ supported over embryonic Beta zeolite (BEA) zeolite ‎for the photocatalytic degradation of Tetracycline (TC) antibiotic under visible light. Four different ‎samples having 20, 40, 60, and 100% w/w as a ratio of TiO₂/BEA were prepared. The ‎immobilization of solgel TiO₂ (33 m²/g) over BEA (390 m²/g) increased its surface area to (227 ‎m²/g) and enhanced its adsorption capacity from 8% to 19%. To expand the activity of TiO₂ ‎photocatalyst towards the visible light region (λ>380 nm), we explored two different metal ‎sensitization techniques with Iron ions (Fe³⁺). In the ion-exchange method, the substitutional cations ‎in the zeolite in TiO₂/BEA were exchanged with (Fe³⁺) in an aqueous solution of FeCl₃. In the ‎doping technique, solgel TiO₂ was doped with (Fe³⁺) from FeCl₃ precursor during its synthesis and ‎before its immobilization over BEA. (Fe-TiO₂/BEA) catalysts were characterized using SEM, XRD, ‎BET, UV-VIS DRS, and FTIR. After testing the performance of the various ion-exchanged catalysts ‎under blue and white lights, only (Fe-TiO₂/BEA 60%) showed better activity as compared to pure ‎TiO₂ under white light with 100 ppm initial catalyst concentration and 20 ppm TC concentration. As ‎compared to ion-exchanged (Fe-TiO₂/BEA), doped (Fe-TiO₂/BEA) resulted in higher photocatalytic ‎efficiencies under blue and white lights. The 3%-Fe-doped TiO₂/BEA removed 92% of TC ‎compared to 54% by TiO₂ under white light. The catalysts were also tested under real solar ‎irradiations. This improvement in the photocatalytic performance of TiO₂ was due to its higher ‎adsorption capacity due to BEA support combined with the presence of Iron ions that enhance the ‎visible light absorption and minimize the recombination effect by the charge carriers. ‎

Keywords: Tetracycline, photocatalytic degradation, immobilized TiO₂, zeolite, iron-doped TiO₂, ion-exchange

Procedia PDF Downloads 106
304 Aggregation of Electric Vehicles for Emergency Frequency Regulation of Two-Area Interconnected Grid

Authors: S. Agheb, G. Ledwich, G.Walker, Z.Tong

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Frequency control has become more of concern for reliable operation of interconnected power systems due to the integration of low inertia renewable energy sources to the grid and their volatility. Also, in case of a sudden fault, the system has less time to recover before widespread blackouts. Electric Vehicles (EV)s have the potential to cooperate in the Emergency Frequency Regulation (EFR) by a nonlinear control of the power system in case of large disturbances. The time is not adequate to communicate with each individual EV on emergency cases, and thus, an aggregate model is necessary for a quick response to prevent from much frequency deviation and the occurrence of any blackout. In this work, an aggregate of EVs is modelled as a big virtual battery in each area considering various aspects of uncertainty such as the number of connected EVs and their initial State of Charge (SOC) as stochastic variables. A control law was proposed and applied to the aggregate model using Lyapunov energy function to maximize the rate of reduction of total kinetic energy in a two-area network after the occurrence of a fault. The control methods are primarily based on the charging/ discharging control of available EVs as shunt capacity in the distribution system. Three different cases were studied considering the locational aspect of the model with the virtual EV either in the center of the two areas or in the corners. The simulation results showed that EVs could help the generator lose its kinetic energy in a short time after a contingency. Earlier estimation of possible contributions of EVs can help the supervisory control level to transmit a prompt control signal to the subsystems such as the aggregator agents and the grid. Thus, the percentage of EVs contribution for EFR will be characterized in the future as the goal of this study.

Keywords: emergency frequency regulation, electric vehicle, EV, aggregation, Lyapunov energy function

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303 Development of Nanoparticulate Based Chimeric Drug Delivery System Using Drug Bioconjugated Plant Virus Capsid on Biocompatible Nanoparticles

Authors: Indu Barwal, Shloka Thakur, Subhash C. Yadav

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The plant virus capsid protein based nanoparticles are extensively studied for their application in biomedical research for development of nanomedicines and drug delivery systems. We have developed a chimeric drug delivery system by controlled in vitro assembly of separately bioconjugated fluorescent dye (as reporting molecule), folic acid (as receptor binding biomolecule for targeted delivery) and doxorubicin (as anticancer drug) using modified EDC NHS chemistry on heterologously overexpressed (E. coli) capsid proteins of cowpea chlorotic mottle virus (CCMV). This chimeric vehicle was further encapsidated on gold nanoparticles (20nm) coated with 5≠ thiolated DNA probe to neutralize the positive charge of capsid proteins. This facilitates the in vitro assembly of modified capsid subunits on the gold nanoparticles to develop chimeric GNPs encapsidated targeted drug delivery system. The bioconjugation of functionalities, number of functionality on capsid subunits as well as virus like nanoparticles, structural stability and in vitro assembly were confirmed by SDS PAGE, relative absorbance, MALDI TOF, ESI-MS, Circular dichroism, intrinsic tryptophan fluorescence, zeta particle size analyzer and TEM imaging. This vehicle was stable at pH 4.0 to 8.0 suitable for many organelles targeting. This in vitro assembled chimeric plant virus like particles could be suitable for ideal drug delivery vehicles for subcutaneous cancer treatment and could be further modified for other type of cancer treatment by conjugating other functionalities (targeting, drug) on capsids.

Keywords: chimeric drug delivery vehicles, bioconjugated plant, virus, capsid

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302 Electrophoretic Deposition of p-Type Bi2Te3 for Thermoelectric Applications

Authors: Tahereh Talebi, Reza Ghomashchi, Pejman Talemi, Sima Aminorroaya

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Electrophoretic deposition (EPD) of p-type Bi2Te3 material has been accomplished, and a high quality crack-free thick film has been achieved for thermoelectric (TE) applications. TE generators (TEG) can convert waste heat into electricity, which can potentially solve global warming problems. However, TEG is expensive due to the high cost of materials, as well as the complex and expensive manufacturing process. EPD is a simple and cost-effective method which has been used recently for advanced applications. In EPD, when a DC electric field is applied to the charged powder particles suspended in a suspension, they are attracted and deposited on the substrate with the opposite charge. In this study, it has been shown that it is possible to prepare a TE film using the EPD method and potentially achieve high TE properties at low cost. The relationship between the deposition weight and the EPD-related process parameters, such as applied voltage and time, has been investigated and a linear dependence has been observed, which is in good agreement with the theoretical principles of EPD. A stable EPD suspension of p-type Bi2Te3 was prepared in a mixture of acetone-ethanol with triethanolamine as a stabilizer. To achieve a high quality homogenous film on a copper substrate, the optimum voltage and time of the EPD process was investigated. The morphology and microstructures of the green deposited films have been investigated using a scanning electron microscope (SEM). The green Bi2Te3 films have shown good adhesion to the substrate. In summary, this study has shown that not only EPD of p-type Bi2Te3 material is possible, but its thick film is of high quality for TE applications.

Keywords: electrical conductivity, electrophoretic deposition, mechanical property, p-type Bi2Te3, Seebeck coefficient, thermoelectric materials, thick films

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301 Catalytic Synthesis and Characterization of N-(4-(Tert-Butyl) Benzyl)-1-(4-Tert-Butyl) Phenyl)-N-Methyl Methanaminium Chloride from Tert-Butyl Benzyl Derivatives

Authors: Muhammad A. Muhammad

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Butenafine (N-4-tert-butyl benzyl-N-methyl-1-naphthylene methylamine hydrochloride) is a benzylamine antimycotic (antifungal) agent that has a broad spectrum of action. The quest for improved antimycotic action brought about many research on the structure-activity properties of butenafine in relation to other antifungal agents. Of all those research, only little or no effort was recorded on the substituents attached to the aromatic systems in butenafine. In this research, N-(4-(tert-butyl) benzyl)-1-(4-tert-butyl) phenyl)-N-methyl methanaminium chloride, which is a butenafine analogue was synthesised from tert-butyl benzyl derivatives, by reductive amination using various solvents through a direct approach, where 1,2-dichloroethane gave the best solvent action at 40 °C (Yield: 75%) and of all the reducing agents used, sodium borohydride was found to give the best reducing action in the presence of silica chloride at room temperature (Yield: 50%). Characterization of the compound by 1H NMR showed a singlet peak of 18 hydrogen atoms with a chemical shift at 1.3-1.5 ppm for the presence of 6 methyl groups in the two tert-butyl substituents, the 13C NMR also indicated the presence of the two tert-butyl substituents by the peak with a chemical shift at 31-32 ppm for the six methyl carbon atoms, the IR indicated the presence of a tertiary ammonium ion by a strong band at 2460 cm-1 and finally the EIS-MS confirmed the molar mass of the compound by a mass to charge ratio of 324.2693. These results suggested that the target molecule was actually synthesised and therefore, 1,2-dichloroethane is a good solvent for this synthesis, and the most suitable reducing agent is sodium borohydride.

Keywords: antimicrobial agents, antimycotic agents, butenafine, chemotherapeutic agents, semisynthetic agents

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300 Pattern the Location and Area of Earth-Dumping Stations from Vehicle GPS Data in Taiwan

Authors: Chun-Yuan Chen, Ming-Chang Li, Xiu-Hui Wen, Yi-Ching Tu

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The objective of this study explores GPS (Global Positioning System) applied to trace construction vehicles such as trucks or cranes, help to pattern the earth-dumping stations of traffic construction in Taiwan. Traffic construction in this research is defined as the engineering of high-speed railways, expressways, and which that distance more than kilometers. Audit the location and check the compliance with regulations of earth-dumping stations is one of important tasks in Taiwan EPA. Basically, the earth-dumping station was known as one source of particulate matter from air pollution during construction process. Due to GPS data can be analyzed quickly and be used conveniently, this study tried to find out dumping stations by modeling vehicles tracks from GPS data during work cycle of construction. The GPS data updated from 13 vehicles related to an expressway construction in central Taiwan. The GPS footprints were retrieved to Keyhole Markup Language (KML) files so that can pattern the tracks of trucks by computer applications, the data was collected about eight months- from Feb. to Oct. in 2017. The results of GPS footprints identified dumping station and outlined the areas of earthwork had been passed to the Taiwan EPA for on-site inspection. Taiwan EPA had issued advice comments to the agency which was in charge of the construction to prevent the air pollution. According to the result of this study compared to the commonly methods in inspecting environment by manual collection, the GPS with KML patterning and modeling method can consumes less time. On the other hand, through monitoring the GPS data from construction vehicles could be useful for administration to development and implementation of strategies in environmental management.

Keywords: automatic management, earth-dumping station, environmental management, Global Positioning System (GPS), particulate matter, traffic construction

Procedia PDF Downloads 164
299 Fate of Sustainability and Land Use Array in Urbanized Cities

Authors: Muhammad Yahaya Ubale

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Substantial rate of urbanization as well as economic growth is the tasks and prospects of sustainability. Objectives of the paper are: to ascertain the fate of sustainability in urbanized cities and; to identify the challenges of land use array in urbanized cities. Methodology engaged in this paper employed the use of secondary data where articles, conference proceedings, seminar papers and literature materials were effectively used. The paper established the fact that while one thinks globally, it is reciprocal to act locally if at all sustainability should be achieved. The speed and scale of urbanization must be equal to natural and cost-effective deliberations. It also discovered a podium that allows a city to work together as an ideal conglomerate, engaging all city departments as a source of services, engaging residents, businesses, and contractors. It also revealed that city should act as a leader and partner within an urban region, engaging senior government officials, utilities, rural settlements, private sector stakeholders, NGOs, and academia. Cities should assimilate infrastructure system design and management to enhance efficiency of resource flows in an urban area. They should also coordinate spatial development; integrate urban forms and urban flows, combine land use, urban design, urban density, and other spatial attributes with infrastructural development. Finally, by 2050, urbanized cities alone could be consuming 140 billion tons of minerals, ores, fossil fuels and biomass annually (three times its current rate of consumption), sustainability can be accomplished through land use control, limited access to finite resources, facilities, utilities and services as well as property right and user charge.

Keywords: sustainability, land use array, urbanized cities, fate of sustainability and perseverance

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298 Preparation and Characterization of Chitosan Nanoparticles for Delivery of Oligonucleotides

Authors: Gyati Shilakari Asthana, Abhay Asthana, Dharm Veer Kohli, Suresh Prasad Vyas

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Purpose: The therapeutic potential of oligonucleotide (ODN) is primarily dependent upon its safe and efficient delivery to specific cells overcoming degradation and maximizing cellular uptake in vivo. The present study is focused to design low molecular weight chitosan nanoconstructs to meet the requirements of safe and effectual delivery of ODNs. LMW-chitosan is a biodegradable, water soluble, biocompatible polymer and is useful as a non-viral vector for gene delivery due to its better stability in water. Methods: LMW chitosan ODN nanoparticles (CHODN NPs) were formulated by self-assembled method using various N/P ratios (moles ratio of amine groups of CH to phosphate moieties of ODNs; 0.5:1, 1:1, 3:1, 5:1, and 7:1) of CH to ODN. The developed CHODN NPs were evaluated with respect to gel retardation assay, particle size, zeta potential and cytotoxicity and transfection efficiency. Results: Complete complexation of CH/ODN was achieved at the charge ratio of 0.5:1 or above and CHODN NPs displayed resistance against DNase I. On increasing the N/P ratio of CH/ODN, the particle size of the NPs decreased whereas zeta potential (ZV) value increased. No significant toxicity was observed at all CH concentrations. The transfection efficiency was increased on increasing N/P ratio from 1:1 to 3:1, whereas it was decreased with further increment in N/P ratio upto 7:1. Maximum transfection of CHODN NPs with both the cell lines (Raw 267.4 cells and Hela cells) was achieved at N/P ratio of 3:1. The results suggest that transfection efficiency of CHODN NPs is dependent on N/P ratio. Conclusion: Thus the present study states that LMW chitosan nanoparticulate carriers would be acceptable choice to improve transfection efficiency in vitro as well as in vivo delivery of oligonucleotide.

Keywords: LMW-chitosan, chitosan nanoparticles, biocompatibility, cytotoxicity study, transfection efficiency, oligonucleotide

Procedia PDF Downloads 849
297 Comparing Literary Publications about Corruption in South Africa to the Legal Position

Authors: Natasha Venter

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Recent publications, including Truth to Power by André de Ruyter, Gangster State by Pieter-Louis Myburgh, and Enemy of the People by Pieter du Toit and Adriaan Basson, expose alleged corrupt acts by high-ranking members of State, as well as those in charge of State-owned entities. These literary contributions have gripped the attention of a nation plagued by corruption scandals and the alleged misappropriation of state funds on an almost daily basis. The books, however, leave the populace with the burning question of why “nothing happens” to these individuals who are so directly implicated in the literature. The process followed by the State in the largest successful prosecution of a corrupt state official, Jackie Selebi, sheds some light as to how such high-ranking persons might be brought to book. The Supreme Court of Appeal’s definition of corruption and the interpretation of the facts (as presented by the State prosecutors) by the court is also valuable. Furthermore, some insight into the laws that criminalise corruption in South Africa, as well as applicable international instruments, is necessary. South Africa is ranked as the 70th most corrupt country out of 180 countries by Transparency International’s 2021 Corruption Perceptions Index. This is worrisome as South Africa is a signatory of the United Nations Convention Against Corruption (2004) and, as such, has certain international obligations to fulfil. However, if the political will to prosecute corrupt officials in South Africa exists, there are laws and instruments available to punish these individuals. This would not only vindicate the authors of literature about corruption in the country but also restore the hope of South Africans that, ultimately, crime does not pay.

Keywords: corruption, eskom, state capture, government, literature, united nations, law, legal, Jackie selebi, supreme court of appeal

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296 Microwave Single Photon Source Using Landau-Zener Transitions

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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295 Sun-Light Driven Photocatalytic Degradation of Tetracycline Antibiotics Employing Hydrothermally Synthesized sno₂/mnv₂o₆ Heterojunction

Authors: Sandeep Kaushal

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Tetracycline (TC) is a widespread antibiotic that is utilised in a multitude of countries, particularly China, India, and the United States of America, due to its low cost and potency in boosting livestock production. Unfortunately, certain antibiotics can be hazardous to living beings due to metal complexation and aggregation, which can lead to teratogenicity and carcinogenicity. Heterojunction photocatalysts are promising for the effective removal of pollutants like antibiotics. Herein, a simple, economical, and pollution-less hydrothermal technique was used to construct SnO₂/MnV₂O₆heterojunction with varying amounts of tin dioxide (SO₂). Various sophisticated techniques like XRD, FTIR, XPS, FESEM, HRTEM, and PLand Raman spectroscopy demonstrated the successful synthesis of SnO₂/MnV₂O₆ heterojunction photocatalysts.BET surface area analysis revealed that the as-synthesized heterojunction has a favorable surface area and surface properties for efficacious degradation of tetracycline. Under the direct sunlight exposure, the SnO₂/MnV₂O₆ heterojunction possessed superior photodegradation activity toward TC than the pristine SnO₂ and MnV2O6owing to their excellent adsorption abilities suitable band positions, large surface areas along with the effective charge-transfer ability of the heterojunction. The SnO₂/MnV₂O₆ heterojunction possessed extraordinary efficiency for the photocatalytic degradation of TC antibiotic (98% in 60 min) with an apparent rate constant of 0.092 min–1. In the degradation experiments, photocatalytic activities of as-synthesized heterojunction were studied by varying different factors such as time contact, catalyst dose, and solution pH. The role of reactive species in antibiotics was validated by radical scavenging studies, which indicated that.OH, radical has a critical role in photocatalytic degradation. Moreover, liquid chromatography-mass spectrometry (LC-MS) investigations were employed to anticipate a plausible mechanism for TC degradation.

Keywords: photocatalytic degradation, tetracycline, heterojunction, LC-MS

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294 A Multilayer Perceptron Neural Network Model Optimized by Genetic Algorithm for Significant Wave Height Prediction

Authors: Luis C. Parra

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The significant wave height prediction is an issue of great interest in the field of coastal activities because of the non-linear behavior of the wave height and its complexity of prediction. This study aims to present a machine learning model to forecast the significant wave height of the oceanographic wave measuring buoys anchored at Mooloolaba of the Queensland Government Data. Modeling was performed by a multilayer perceptron neural network-genetic algorithm (GA-MLP), considering Relu(x) as the activation function of the MLPNN. The GA is in charge of optimized the MLPNN hyperparameters (learning rate, hidden layers, neurons, and activation functions) and wrapper feature selection for the window width size. Results are assessed using Mean Square Error (MSE), Root Mean Square Error (RMSE), and Mean Absolute Error (MAE). The GAMLPNN algorithm was performed with a population size of thirty individuals for eight generations for the prediction optimization of 5 steps forward, obtaining a performance evaluation of 0.00104 MSE, 0.03222 RMSE, 0.02338 MAE, and 0.71163% of MAPE. The results of the analysis suggest that the MLPNNGA model is effective in predicting significant wave height in a one-step forecast with distant time windows, presenting 0.00014 MSE, 0.01180 RMSE, 0.00912 MAE, and 0.52500% of MAPE with 0.99940 of correlation factor. The GA-MLP algorithm was compared with the ARIMA forecasting model, presenting better performance criteria in all performance criteria, validating the potential of this algorithm.

Keywords: significant wave height, machine learning optimization, multilayer perceptron neural networks, evolutionary algorithms

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293 Fabrication of 2D Nanostructured Hybrid Material-Based Devices for High-Performance Supercapacitor Energy Storage

Authors: Sunil Kumar, Vinay Kumar, Mamta Bulla, Rita Dahiya

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Supercapacitors have emerged as a leading energy storage technology, gaining popularity in applications like digital telecommunications, memory backup, and hybrid electric vehicles. Their appeal lies in a long cycle life, high power density, and rapid recharge capabilities. These exceptional traits attract researchers aiming to develop advanced, cost-effective, and high-energy-density electrode materials for next-generation energy storage solutions. Two-dimensional (2D) nanostructures are highly attractive for fabricating nanodevices due to their high surface-to-volume ratio and good compatibility with device design. In the current study, a composite was synthesized by combining MoS2 with reduced graphene oxide (rGO) under optimal conditions and characterized using various techniques, including XRD, FTIR, SEM and XPS. The electrochemical properties of the composite material were assessed through cyclic voltammetry, galvanostatic charging-discharging and electrochemical impedance spectroscopy. The supercapacitor device demonstrated a specific capacitance of 153 F g-1 at a current density of 1 Ag-1, achieving an excellent energy density of 30.5 Wh kg-1 and a power density of 600 W kg-1. Additionally, it maintained excellent cyclic stability over 5000 cycles, establishing it as a promising candidate for efficient and durable energy storage solutions. These findings highlight the dynamic relationship between electrode materials and offer valuable insights for the development and enhancement of high-performance symmetric devices.

Keywords: 2D material, energy density, galvanostatic charge-discharge, hydrothermal reactor, specific capacitance

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292 Photocatalytic Hydrogen Production, Effect of Metal Particle Size and Their Electronic/Optical Properties on the Reaction

Authors: Hicham Idriss

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Hydrogen production from water is one of the most promising methods to secure renewable sources or vectors of energy for societies in general and for chemical industries in particular. At present over 90% of the total amount of hydrogen produced in the world is made from non-renewable fossil fuels (via methane reforming). There are many methods for producing hydrogen from water and these include reducible oxide materials (solar thermal production), combined PV/electrolysis, artificial photosynthesis and photocatalysis. The most promising of these processes is the one relying on photocatalysis; yet serious challenges are hindering its success so far. In order to make this process viable considerable improvement of the photon conversion is needed. Among the key studies that our group has been conducting in the last few years are those focusing on synergism between the semiconductor phases, photonic band gap materials, pn junctions, plasmonic resonance responses, charge transfer to metal cations, in addition to metal dispersion and band gap engineering. In this work results related to phase transformation of the anatase to rutile in the case of TiO2 (synergism), of Au and Ag dispersion (electron trapping and hydrogen-hydrogen recombination centers) as well as their plasmon resonance response (visible light conversion) are presented and discussed. It is found for example that synergism between the two common phases of TiO2 (anatase and rutile) is sensitive to the initial particle size. It is also found, in agreement with previous results, that the rate is very sensitive to the amount of metals (with similar particle size) on the surface unlike the case of thermal heterogeneous catalysis.

Keywords: photo-catalysis, hydrogen production, water splitting, plasmonic

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291 Generation of Charged Nanoparticles and Their Contribution to the Thin Film and Nanowire Growth during Chemical Vapour Deposition

Authors: Seung-Min Yang, Seong-Han Park, Sang-Hoon Lee, Seung-Wan Yoo, Chan-Soo Kim, Nong-Moon Hwang

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The theory of charged nanoparticles suggested that in many Chemical Vapour Depositions (CVD) processes, Charged Nanoparticles (CNPs) are generated in the gas-phase and become a building block of thin films and nanowires. Recently, the nanoparticle-based crystallization has become a big issue since the growth of nanorods or crystals by the building block of nanoparticles was directly observed by transmission electron microscopy observations in the liquid cell. In an effort to confirm charged gas-phase nuclei, that might be generated under conventional processing conditions of thin films and nanowires during CVD, we performed an in-situ measurement using differential mobility analyser and particle beam mass spectrometer. The size distribution and number density of CNPs were affected by process parameters such as precursor flow rate and working temperature. It was shown that many films and nanostructures, which have been believed to grow by individual atoms or molecules, actually grow by the building blocks of such charged nuclei. The electrostatic interaction between CNPs and the growing surface induces the self-assembly into films and nanowires. In addition, the charge-enhanced atomic diffusion makes CNPs liquid-like quasi solid. As a result, CNPs tend to land epitaxial on the growing surface, which results in the growth of single crystalline nanowires with a smooth surface.

Keywords: chemical vapour deposition, charged nanoparticle, electrostatic force, nanostructure evolution, differential mobility analyser, particle beam mass spectrometer

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290 Inhouse Inhibitor for Mitigating Corrosion in the Algerian Oil and Gas Industry

Authors: Hadjer Didouh, Mohamed Hadj Meliani, Izzeddine Sameut Bouhaik

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As global demand for natural gas intensifies, Algeria is increasing its production to meet this rising need, placing significant strain on the nation's extensive pipeline infrastructure. Sonatrach, Algeria's national oil and gas company, faces persistent challenges from metal corrosion, particularly microbiologically influenced corrosion (MIC), leading to substantial economic losses. This study investigates the corrosion-inhibiting properties of Calotropis procera extracts, known as karanka, as a sustainable alternative to conventional inhibitors, which often pose environmental risks. The Calotropis procera extracts were evaluated for their efficacy on carbon steel API 5L X52 through electrochemical techniques, including potentiodynamic polarization and electrochemical impedance spectroscopy (EIS), under simulated operational conditions at varying concentrations, particularly at 10%, and elevated temperatures up to 60°C. The results demonstrated remarkable inhibition efficiency, achieving 96.73% at 60°C, attributed to the formation of a stable protective film on the metal surface that suppressed anodic and cathodic corrosion reactions. Scanning electron microscopy (SEM) confirmed the stability and adherence of these protective films, while EIS analysis indicated a significant increase in charge transfer resistance, highlighting the extract's effectiveness in enhancing corrosion resistance. The abundant availability of Calotropis procera in Algeria and its low-cost extraction processes present a promising opportunity for sustainable biocorrosion management strategies in the oil and gas industry, reinforcing the potential of plant-based extracts as viable alternatives to synthetic inhibitors for environmentally friendly corrosion control.

Keywords: corrosion inhibition, calotropis procera, microbiologically influenced corrosion, eco-friendly inhibitor

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289 A Visual Analytics Tool for the Structural Health Monitoring of an Aircraft Panel

Authors: F. M. Pisano, M. Ciminello

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Aerospace, mechanical, and civil engineering infrastructures can take advantages from damage detection and identification strategies in terms of maintenance cost reduction and operational life improvements, as well for safety scopes. The challenge is to detect so called “barely visible impact damage” (BVID), due to low/medium energy impacts, that can progressively compromise the structure integrity. The occurrence of any local change in material properties, that can degrade the structure performance, is to be monitored using so called Structural Health Monitoring (SHM) systems, in charge of comparing the structure states before and after damage occurs. SHM seeks for any "anomalous" response collected by means of sensor networks and then analyzed using appropriate algorithms. Independently of the specific analysis approach adopted for structural damage detection and localization, textual reports, tables and graphs describing possible outlier coordinates and damage severity are usually provided as artifacts to be elaborated for information extraction about the current health conditions of the structure under investigation. Visual Analytics can support the processing of monitored measurements offering data navigation and exploration tools leveraging the native human capabilities of understanding images faster than texts and tables. Herein, a SHM system enrichment by integration of a Visual Analytics component is investigated. Analytical dashboards have been created by combining worksheets, so that a useful Visual Analytics tool is provided to structural analysts for exploring the structure health conditions examined by a Principal Component Analysis based algorithm.

Keywords: interactive dashboards, optical fibers, structural health monitoring, visual analytics

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288 Harnessing Earth's Electric Field and Transmission of Electricity

Authors: Vaishakh Medikeri

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Energy in this Universe is the most basic characteristic of every particle. Since the birth of life on this planet, there has been a quest undertaken by the living beings to analyze, understand and harness the precious natural facts of the nature. In this quest, one of the greatest undertaken is the process of harnessing the naturally available energy. Scientists around the globe have discovered many ways to harness the freely available energy. But even today we speak of “Power Crisis”. Nikola Tesla once said “Nature has stored up in this universe infinite energy”. Energy is everywhere around us in unlimited quantities; all of it waiting to be harnessed by us. Here in this paper a method has been proposed to harness earth's electric field and transmit the stored electric energy using strong magnetic fields and electric fields. In this paper a new technique has been proposed to harness earth's electric field which is everywhere around the world in infinite quantities. Near the surface of the earth there is an electric field of about 120V/m. This electric field is used to charge a capacitor with high capacitance. Later the energy stored is allowed to pass through a device which converts the DC stored into AC. The AC so produced is then passed through a step down transformer to magnify the incoming current. Later the current passes through the RLC circuit. Later the current can be transmitted wirelessly using the principle of resonant inductive coupling. The proposed apparatus can be placed in most of the required places and any circuit tuned to the frequency of the transmitted current can receive the energy. The new source of renewable energy is of great importance if implemented since the apparatus is not costly and can be situated in most of the required places. And also the receiver which receives the transmitted energy is just an RLC circuit tuned to the resonant frequency of the transmitted energy. By using the proposed apparatus the energy losses can be reduced to a very large extent.

Keywords: capacitor, inductive resonant coupling, RLC circuit, transmission of electricity

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287 Language and Culture Exchange: Tandem Language Learning for University Students

Authors: Hebe Wong, Luz Fernandez Calventos

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Tandem language learning, a language exchange process based on the principles of autonomy and reciprocity, provides opportunities for interlocutors to learn each other’s language by communicating online or face-to-face. While much attention has been paid to the process and outcomes of tandem learning via email, little has been discussed about the effectiveness of face-to-face tandem learning on language and culture exchange for university students. The LACTS (Language and Culture Tandem Scheme), an 8-week project, was set up to study students’ perceptions of conducting tandem learning to assist their language and culture exchange. Students of both post-graduate and undergraduate programmes (N=103) from a Hong Kong SAR university were put in groups of 4 to 6 according to their availability and language preferences and met for an hour a week. While sample task sheets on a range of topics were provided to assist the language exchange, all groups were encouraged to take charge of their meeting format and choose their own topics. At the end of the project, a 19-item questionnaire, which included both open-and closed-ended questions investigating students’ perceptions of reciprocal teaching and cultural exchange, was administered. Thirty-minute individual interviews were conducted to elicit students’ views and experiences in the LACTS activities. Quantitative and qualitative data analysis showed that most students agreed that the project had enhanced their cultural awareness and helped create an inclusive and participatory learning environment. Significant differences were found in students’ confidence in speaking their targeted language after joining the scheme. The interviews also provided rich data on the variety of formats and leadership patterns in student-led meetings, which could shed light on student autonomy and future tandem language learning projects.

Keywords: autonomy, reciprocity, tandem language learning, university students

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286 Magnetoresistance Transition from Negative to Positive in Functionalization of Carbon Nanotube and Composite with Polyaniline

Authors: Krishna Prasad Maity, Narendra Tanty, Ananya Patra, V. Prasad

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Carbon nanotube (CNT) is a well-known material for very good electrical, thermal conductivity and high tensile strength. Because of that, it’s widely used in many fields like nanotechnology, electronics, optics, etc. In last two decades, polyaniline (PANI) with CNT and functionalized CNT (fCNT) have been promising materials in application of gas sensing, electromagnetic shielding, electrode of capacitor etc. So, the study of electrical conductivity of PANI/CNT and PANI/fCNT is important to understand the charge transport and interaction between PANI and CNT in the composite. It is observed that a transition in magnetoresistance (MR) with lowering temperature, increasing magnetic field and decreasing CNT percentage in CNT/PANI composite. Functionalization of CNT prevent the nanotube aggregation, improves interfacial interaction, dispersion and stabilized in polymer matrix. However, it shortens the length, breaks C-C sp² bonds and enhances the disorder creating defects on the side walls. We have studied electrical resistivity and MR in PANI with CNT and fCNT composites for different weight percentages down to the temperature 4.2K and up to magnetic field 5T. Resistivity increases significantly in composite at low temperature due to functionalization of CNT compared to only CNT. Interestingly a transition from negative to positive magnetoresistance has been observed when the filler is changed from pure CNT to functionalized CNT after a certain percentage (10wt%) as the effect of more disorder in fCNT/PANI composite. The transition of MR has been explained on the basis of polaron-bipolaron model. The long-range Coulomb interaction between two polarons screened by disorder in the composite of fCNT/PANI, increases the effective on-site Coulomb repulsion energy to form bipolaron which leads to change the sign of MR from negative to positive.

Keywords: coulomb interaction, magnetoresistance transition, polyaniline composite, polaron-bipolaron

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285 Mn3O4-NiFe Layered Double Hydroxides(LDH)/Carbon Composite Cathode for Rechargeable Zinc-Air Battery

Authors: L. K. Nivedha, V. Maruthapandian, R. Kothandaraman

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Rechargeable zinc-air batteries (ZAB) are gaining significant research attention owing to their high energy density and copious zinc resources worldwide. However, the unsolved obstacles such as dendrites, passivation, depth of discharge and the lack of an efficient cathode catalyst restrict their practical application1. By and large, non-noble transition metal-based catalysts are well-reputed materials for catalysing oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) with greater stability in alkaline medium2. Herein, we report the synthesis and application of Mn₃O4-NiFeLDH/Carbon composite as a cathode catalyst for rechargeable ZAB. The synergetic effects of the mixed transition metals (Mn/Ni/Fe) have aided in catalysing ORR and OER in alkaline electrolyte with a shallow potential gap of 0.7 V. The composite, by its distinctive physicochemical characteristics, shows an excellent OER activity with a current density of 1.5 mA cm⁻² at a potential of 1.6 V and a superior ORR activity with an onset potential of 0.8 V when compared with their counterparts. Nevertheless, the catalyst prefers a two-electron pathway for the electrochemical reduction of oxygen which results in a limiting current density of 2.5 mA cm⁻². The bifunctional activity of the Mn₃O₄-NiFeLDH/Carbon composite was utilized in developing rechargeable ZAB. The fully fabricated ZAB delivers an open circuit voltage of 1.4 V, a peak power density of 70 mW cm⁻², and a specific capacity of 800 mAh g⁻¹ at a current density of 20 mA cm⁻² with an average discharge voltage of 1 V and the cell is operable upto 50 mA cm-2. Rechargeable ZAB demonstrated over 110 h at 10 mA cm⁻². Further, the cause for the diminished charge-discharge performance experienced beyond the 100th cycle was investigated, and carbon corrosion was testified using Infrared spectroscopy.

Keywords: rechargeable zinc-air battery, oxygen evolution reaction, bifunctional catalyst, alkaline medium

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284 Comparative Study of Electronic and Optical Properties of Ammonium and Potassium Dinitramide Salts through Ab-Initio Calculations

Authors: J. Prathap Kumar, G. Vaitheeswaran

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The present study investigates the role of ammonium and potassium ion in the electronic, bonding and optical properties of dinitramide salts due to their stability and non-toxic nature. A detailed analysis of bonding between NH₄ and K with dinitramide, optical transitions from the valence band to the conduction band, absorption spectra, refractive indices, reflectivity, loss function are reported. These materials are well known as oxidizers in solid rocket propellants. In the present work, we use full potential linear augmented plane wave (FP-LAPW) method which is implemented in the Wien2k package within the framework of density functional theory. The standard DFT functional local density approximation (LDA) and generalized gradient approximation (GGA) always underestimate the band gap by 30-40% due to the lack of derivative discontinuities of the exchange-correlation potential with respect to an occupation number. In order to get reliable results, one must use hybrid functional (HSE-PBE), GW calculations and Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. It is very well known that hybrid functionals GW calculations are very expensive, the later methods are computationally cheap. The new developed TB-mBJ functionals use information kinetic energy density along with the charge density employed in DFT. The TB-mBJ functionals cannot be used for total energy calculations but instead yield very much improved band gap. The obtained electronic band gap at gamma point for both the ammonium dinitramide and potassium dinitramide are found to be 2.78 eV and 3.014 eV with GGA functional, respectively. After the inclusion of TB-mBJ, the band gap improved by 4.162 eV for potassium dinitramide and 4.378 eV for ammonium dinitramide. The nature of the band gap is direct in ADN and indirect in KDN. The optical constants such as dielectric constant, absorption, and refractive indices, birefringence values are presented. Overall as there are no experimental studies we present the improved band gap with TB-mBJ functional following with optical properties.

Keywords: ammonium dinitramide, potassium dinitramide, DFT, propellants

Procedia PDF Downloads 157