Search results for: quantum chemical

Authors: Wonkyung Na, Namhun Kim, Heeyeop Chae

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Quantum dots (QDs) are getting attentions due to their excellent optical properties in display, solar cell, biomolecule detection and lighting applications. Energy band gap can be easilty controlled by controlling their size and QDs are proper to apply in light-emitting-diode(LED) and lighting application, especially. Typically cadmium (Cd) containing QDs show a narrow photoluminescence (PL) spectrum and high quantum yield. However, Cd is classified as a hazardous materials and the use of Cd is being tightly regulated under 100ppm level in many countries.InP and CuInS2 (CIS) are being investigated as Cd-free QD materials and it is recently demonstrated that the performance of those Cd-free QDs is comparable to their Cd-based rivals.Due to a broad emission spectrum, CuInS2 QDs are also proper to be applied to white LED.4 For the lighting applications, the QD should be made in forms of color conversion films. Various film processes are reported with QDs in polymer matrixes. In this work, we synthesized the CuInS2 (CIS) QDs and QD embedded polystyrene color conversion films were fabricated for white color emission with electro-spinning process. As a result, blue light from blue LED is converted to white light with high color rendering index (CRI) of 72 by the color conversion films.

Keywords: CuInS2/ZnS, electro-spinning, color conversion films, white light emitting diodes

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Authors: Pejman Hosseinioun, Abolghasem Ghasempour, Elham Gholami, Hamed Sarbazi

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Considering the development in global semiconductor technology, it is anticipated that gadgets such as diodes and resonant transistor tunnels (RTD/RTT), Single electron transistors (SET) and quantum cellular automata (QCA) will substitute CMOS (Complementary Metallic Oxide Semiconductor) gadgets in many applications. Unfortunately, these new technologies cannot disembark the common Boolean logic efficiently and are only appropriate for liminal logic. Therefor there is no doubt that with the development of these new gadgets it is necessary to find new MacDraw technologies which are compatible with them. Resonant transistor tunnels (RTD/RTT) and circuit MacDraw with enhanced computing abilities are candida for accumulating Nano criterion in the future. Quantum cellular automata (QCA) are also advent Nano technological gadgets for electrical circuits. Advantages of these gadgets such as higher speed, smaller dimensions, and lower consumption loss are of great consideration. QCA are basic gadgets in manufacturing gates, fuses and memories. Regarding the complex Nano criterion physical entity, circuit designers can focus on logical and constructional design to decrease complication in MacDraw. Moreover Single electron technology (SET) is another noteworthy gadget considered in Nano technology. This article is a survey in future of Nano technology in digital MacDraw.

Keywords: nano technology, resonant transistor tunnels, quantum cellular automata, semiconductor

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Authors: Thomas Prevenslik

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Weakly Interacting Massive Particle (WIMP) experiments suggesting dark matter does not exist are consistent with the argument that the long-standing galaxy rotation problem may be resolved without the need for dark matter if the redshift measurements giving the higher than expected galaxy velocities are corrected for the redshift in cosmic dust. Because of the ubiquity of cosmic dust, all velocity measurements in astronomy based on redshift are most likely overstated, e.g., an accelerating Universe expansion need not exist if data showing supernovae brighter than expected based on the redshift/distance relation is corrected for the redshift in dust. Extensions of redshift corrections for cosmic dust to other historical astronomical observations are briefly discussed.

Keywords: alternative theories, cosmic dust redshift, doppler effect, quantum mechanics, quantum electrodynamics

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Authors: Adel Belayadi, Ahmed Mougari, Boualem Bourahla

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Molecular junctions are currently considered a promising style in the miniaturization of electronic devices. In this contribution, we provide a tight-binding model to investigate the quantum transport properties across-molecular junctions sandwiched between 2D-graphene nanoribbons in the zigzag direction. We investigate, in particular, the effect of embedded atoms such as Gold and Silicon across the molecular junction. The results exhibit a resonance behavior in terms of incident Fermi levels, depending on the molecular junction type. Additionally, the transport properties under a perpendicular magnetic field exhibit an oscillation for the transmittance versus the magnetic field strength.

Keywords: molecular junction, 2D-graphene nanoribbons, quantum transport properties, magnetic field

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Authors: Walid Tawfik, W. Askam Farooq, Sultan F. Alqhtani

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Quantum dots (QDots) are nanometer-sized crystals, less than 10 nm, comprise a semiconductor or metallic materials and contain from 100 - 100,000 atoms in each crystal. QDots play an important role in many applications; light emitting devices (LEDs), solar cells, drug delivery, and optical computers. In the current research, a fundamental wavelength of Nd:YAG laser was applied to analyse the impurities in homemade cadmium selenide (CdSe) QDots through laser-induced plasma (LIPS) technique. The CdSe QDots were fabricated by using hot-solution decomposition method where a mixture of Cd precursor and trioctylphosphine oxide (TOPO) is prepared at concentrations of TOPO under controlled temperatures 200-350ºC. By applying laser energy of 15 mJ, at frequency 10 Hz, and delay time 500 ns, LIPS spectra of CdSe QDots samples were observed. The qualitative LIPS analysis for CdSe QDs revealed that the sample contains Cd, Te, Se, H, P, Ar, O, Ni, C, Al and He impurities. These observed results gave precise details of the impurities present in the QDs sample. These impurities are important for future work at which controlling the impurity contents in the QDs samples may improve the physical, optical and electrical properties of the QDs used for solar cell application.

Keywords: cadmium selenide, TOPO, LIPS spectroscopy, quantum dots

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Authors: Juyon Lee, Myoungjin Park, Jonghoon Kim, Jaekook Ha, Chanhee Lee

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We demonstrated a new positive aging methods of QLEDs devices that can apply in large size inkjet printing display. Conventional positive aging method using photo-curable resin remains unclear mechanism of the phenomenon and also there are many limitations to apply large size panels in commercial process. Through the photo acid generator (PAG) in ETL Ink, we achieved 90% of the efficiency of the conventional method and up to 1000h life time stability (T80). This techniques could be applied to next generation of QLEDs panels and also can prove the working mechanism of positive aging in QLED related to modification of ZnMgO NPs.

Keywords: quantum dots, QLED, printing, positive aging, ZnMgO NPs

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Authors: Y. Lu, L. Liu, J. Guo

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Monolayer graphene and dichaclogenide semiconductor materials attract extensive research interest for potential nanoelectronics applications. The ultimate scaling limit of double gate MoS2 Field-Effect-Transistors (FETs) with a monolayer thin body is examined and compared with ultra-thin-body Si FETs by using self-consistent quantum transport simulation in the presence of phonon scattering. Modelling of phonon scattering, quantum mechanical effects, and self-consistent electrostatics allows us to accurately assess the performance potential of monolayer MoS2 FETs. The results revealed that monolayer MoS2 FETs show 52% smaller Drain Induced Barrier Lowering (DIBL) and 13% Smaller Sub-Threshold Swing (SS) than 3 nm-thick-body Si FETs at a channel length of 10 nm with the same gating. With a requirement of SS<100mV/dec, the scaling limit of monolayer MoS2 FETs is assessed to be 5 nm, comparing with 8nm of the ultra-thin-body Si counterparts due to the monolayer thin body and higher effective mass which reduces direct source-to-drain tunnelling. By comparing with the ITRS target for high performance logic devices of 2023; double gate monolayer MoS2 FETs can fulfil the ITRS requirements.

Keywords: nanotransistors, monolayer 2D materials, quantum transport, scaling limit

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Authors: P. Joshna, Souvik Kundu

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Detection of ultraviolet (UV) radiation is very important as it has exhibited a profound influence on humankind and other existences, including military equipment. In this work, a self-powered UV photodetector was reported based on oxides heterojunctions. The thin films of p-type nickel oxide (NiO) and n-type reduced graphene oxide (rGO) were used for the formation of p-n heterojunction. Low-Cost and low-temperature chemical synthesis was utilized to prepare the oxides, and the spin coating technique was employed to deposit those onto indium doped tin oxide (ITO) coated glass substrates. The top electrode platinum was deposited utilizing physical vapor evaporation technique. NiO offers strong UV absorption with high hole mobility, and rGO prevents the recombination rate by separating electrons out from the photogenerated carriers. Several structural characterizations such as x-ray diffraction, atomic force microscope, scanning electron microscope were used to study the materials crystallinity, microstructures, and surface roughness. On one side, the oxides were found to be polycrystalline in nature, and no secondary phases were present. On the other side, surface roughness was found to be low with no pit holes, which depicts the formation of high-quality oxides thin films. Whereas, x-ray photoelectron spectroscopy was employed to study the chemical compositions and oxidation structures. The electrical characterizations such as current-voltage and current response were also performed on the device to determine the responsivity, detectivity, and external quantum efficiency under dark and UV illumination. This p-n heterojunction device offered faster photoresponse and high on-off ratio under 365 nm UV light illumination of zero bias. The device based on the proposed architecture shows the efficacy of the oxides heterojunction for efficient UV photodetection under zero bias, which opens up a new path towards the development of self-powered photodetector for environment and health monitoring sector.

Keywords: chemical synthesis, oxides, photodetectors, spin coating

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Authors: Bruna G. M. Araújo, Pedro M. M. Q. Cruz

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In this letter, we review the literature of the major concepts that govern Gaussian quantum information. As we work with quantum information and computation with continuous variables, Gaussian states are needed to better describe these systems. Analyzing a single ion locked in a Paul trap we use the interaction picture to obtain a toolbox of Gaussian operations with the ion-laser interaction Hamiltionian. This is achieved exciting the ion through the combination of two lasers of distinct frequencies corresponding to different sidebands of the external degrees of freedom. First we study the case of a trap with 1 mode and then the case with 2 modes. In this way, we achieve different continuous variables gates just by changing the external degrees of freedom of the trap and combining the Hamiltonians of blue and red sidebands.

Keywords: Paul trap, ion-laser interaction, Gaussian operations

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Authors: Mohamed Shalaby, Yasser Kamal, Negm Shawky

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Mutually unbiased bases (MUBs) have an important role in the field of quantum computation and information. A complete set of these bases can be constructed when the system dimension is the power of the prime. Constructing such complete set in composite dimensions is still an open problem. Recently, the concept of weak mutually unbiased bases (WMUBs) in composite dimensions was introduced. A complete set of such bases can be constructed by combining the MUBs in each subsystem. In this paper, we present a comparative study between MUBs and WMUBs in the context of complex projective t-design. Explicit proofs are presented.

Keywords: complex projective t-design, finite quantum systems, mutually unbiased bases, weak mutually unbiased bases

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Authors: Zakirul Islam, Yugo Kumokawa, Quoc Thinh Tran, Motoki Kubo

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Clubroot is a disease of cruciferous plant caused by soil born pathogen Plasmodiophora brassicae and can significantly limit the production through rapid spreading. The present study was designed to investigate the effect of cultivation practices (chemical and organic soils) on clubroot disease development in Brassica rapa. Disease index and root bacterial composition were investigated for both chemical and organic soils. The bacterial biomass and diversity in organic soil were higher than those in chemical soil. Disease severity was distinct for two different cultivation methods. The number of endophytic bacteria decreased in the infected root for both soils. The increased number of endophytic bacterial number led to reduce the proliferation of pathogen spore inside the root and thus reduced the disease severity in organic plants.

Keywords: clubroot disease, bacterial biomass, root infection, disease index, chemical cultivation, organic cultivation

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Authors: Mitsunobu Iwasaki, Akifumi Iseda

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Yttrium aluminum garnet doped with cerium (Ⅲ) ions (Y3Al5O12:Ce3+, YAG:Ce3+) has attracted a great attention because it can efficiently convert the blue light into a very broad yellow emission band, which produces white light emitting diodes and is applied for panel displays. To improve the brightness and resolution of the display, a considerable attention has been directed to develop fine phosphor particles. We have prepared YAG:Ce3+ nanophosphors by environmental-friendly wet process. The peak maximum of absorption spectra of surface plasmon of Ag nanopaticles are close to that of the excitation spectra (460 nm) of YAG:Ce3+. It can be expected that Ag nanoparticles supported onto the surface of YAG:Ce3+ (Ag-YAG:Ce3+) enhance the absorption of Ce3+ ions. In this study, we have prepared Ag-YAG:Ce3+ nanophosphors and investigated their photoluminescent properties. YCl3･6H2O and AlCl3･6H2O with a molar ratio of Y:Al=3:5 were dissolved in ethanol (100 ml), and CeCl3•7H2O (0.3 mol%) was further added to the above solution. Then, NaOH (4.6×10-2 mol) dissolved in ethanol (50 ml) was added dropwise to the mixture under reflux over 2 hours, and the solution was further refluxed for 1 hour. After cooling to room temperature, precipitates in the reaction mixture were heated at 673 K for 1 hour. After the calcination, the particles were immersed in AgNO3 solution for 1 hour, followed by sintering at 1123 K for 1 hour. YAG:Ce3+ were confirmed to be nanocrystals with a crystallite size of 50-80 nm in diameter. Ag nanoparticles supported onto YAG:Ce3+ were single nanometers in diameter. The excitation and emission spectra were 454 nm and 539 nm at a maximum wavelength, respectively. The emission intensity was maximum for Ag-YAG:Ce3+ immersed into 0.5 mM AgCl (Ag-YAG:Ce (0.5 mM)). The absorption maximum (461 nm) was increased for Ag-YAG:Ce3+ in comparison with that for YAG:Ce3+, indicating that the absorption was enhanced by the addition of Ag. The external and internal quantum efficiencies became 11.2 % and 36.9 % for Ag-YAG:Ce (0.5 mM), respectively. The emission intensity and absorption maximum of Ag-YAG:Ce (0.5 mM)×n (n=1, 2, 3) were increased with an increase of the number of supporting times (n), respectively. The external and internal quantum efficiencies were increased for the increase of n, respectively. The external quantum efficiency of Ag-YAG:Ce (0.5 mM) (n=3) became twice as large as that of YAG:Ce. In conclusion, Ag nanoparticles supported onto YAG:Ce3+ increased absorption and quantum efficiency. Therefore, the support of Ag nanoparticles enhanced the photoluminescent properties of YAG:Ce3+.

Keywords: plasmon, quantum efficiency, silver nanoparticles, yttrium aluminum garnet

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Authors: Tokuei Sako

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Laser-induced current in a quasi-one-dimensional nanostructure has been studied by a model of a few electrons confined in a 1D electrostatic potential coupled to electrodes at both ends and subjected to a pulsed laser field. The time-propagation of the one- and two-electron wave packets has been calculated by integrating the time-dependent Schrödinger equation directly by the symplectic integrator method with uniform Fourier grid. The temporal behavior of the resultant light-induced current in the studied systems has been discussed with respect to the lifetime of the quasi-bound states formed when the static bias voltage is applied.

Keywords: pulsed laser field, nanowire, electron wave packet, quantum dots, time-dependent Schrödinger equation

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Authors: Dilip Saikia, Suparna Bhattacharjee, Nirab Adhikary

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In this piece of work, we have presented the synthesis and characterization of CdTe/ZnS core/shell (CS) quantum dots (QD). CS QDs are used as a fluorescence probe to design a simple cost-effective and ultrasensitive sensor for the detection of toxic Hg(II) in an aqueous medium. Mercaptosuccinic acid (MSA) has been used as a capping agent for the synthesis CdTe/ZnS CS QD. Photoluminescence quenching mechanism has been used in the detection experiment of Hg(II). The designed sensing technique shows a remarkably low detection limit of about 1 picomolar (pM). Here, the CS QDs are synthesized by a simple one-pot aqueous method. The synthesized CS QDs are characterized by using advanced diagnostics tools such as UV-vis, Photoluminescence, XRD, FTIR, TEM and Zeta potential analysis. The interaction between CS QDs and the Hg(II) ions results in the quenching of photoluminescence (PL) intensity of QDs, via the mechanism of excited state electron transfer. The proposed mechanism is explained using cyclic voltammetry and zeta potential analysis. The designed sensor is found to be highly selective towards Hg (II) ions. The analysis of the real samples such as drinking water and tap water has been carried out and the CS QDs show remarkably good results. Using this simple sensing method we have designed a prototype low-cost electronic device for the detection of Hg(II) in an aqueous medium. The findings of the experimental results of the designed sensor is crosschecked by using AAS analysis.

Keywords: photoluminescence, quantum dots, quenching, sensor

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Authors: Bunjirtluk Jintaridth

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Utilization of silicon for sustainable rice cultivation in acid sulfate soils was studied for 2 years. The study was conducted on Rungsit soils in Amphoe Tanyaburi, Pathumtani Province. The objectives of this study were to assess the effect of high quality organic fertilizer in combination with silicon and chemical fertilizer on rice yield, chemical soil properties after using soil amendments, and also to assess the economic return. A Randomized Complete Block Design (RCBD) with 10 treatments and 3 replications were employed. The treatments were as follows: 1) control 2) chemical fertilizer (recommended by Land Development Department, LDD 3) silicon 312 kg/ha 4) high quality organic fertilizer at 1875 kg/ha (the recommendation rate by LDD) 5) silicon 156 kg/ha in combination with high quality organic fertilizer 1875 kg/ha 6) silicon at the 312 kg/ha in combination with high quality organic fertilizer 1875 kg/ha 7) silicon 156 kg/ha in combination with chemical fertilizer 8) silicon at the 312 kg/ha in combination with chemical fertilizer 9) silicon 156 kg/ha in combination with ½ chemical fertilizer rate, and 10) silicon 312 kg/ha in combination with ½ chemical fertilizer rate. The results of 2 years indicated the treatment tended to increase soil pH (from 5.1 to 4.7-5.5), percentage of organic matter (from 2.43 to 2.54 - 2.94%); avail. P (from 7.5 to 7-21 mg kg-1 P; ext. K (from 616 to 451-572 mg kg-1 K), ext Ca (from 1962 to 2042.3-4339.7 mg kg-1 Ca); ext Mg (from 1586 to 808.7-900 mg kg-1 Mg); but decrease the ext. Al (from 2.56 to 0.89-2.54 cmol kg-1 Al. Two years average of rice yield, the highest yield was obtained from silicon 156 kg/ha application in combination with high quality organic fertilizer 300 kg/rai (3770 kg/ha), or using silicon at the 312 kg/ha combination with high quality organic fertilizer 300 kg/rai. (3,750 kg/ha). It was noted that chemical fertilizer application with 156 and 312 kg/ha silicon gave only 3,260 และ 3,133 kg/ha, respectively. On the other hand, half rate of chemical fertilizer with 156 and 312 kg/ha with silicon gave the yield of 2,934 และ 3,218 kg/ha, respectively. While high quality organic fertilizer only can produce 3,318 kg/ha as compare to rice yield of 2,812 kg/ha from control. It was noted that the highest economic return was obtained from chemical fertilizer treated plots (886 dollars/ha). Silicon application at the rate of 156 kg/ha in combination with high quality organic fertilizer 1875 kg/ha gave the economic return of 846 dollars/ha, while 312 kg/ha of silicon with chemical fertilizer gave the lowest economic return (697 dollars/ha).

Keywords: rice, high quality organic fertilizer, acid sulfate soil, silicon

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Authors: S. Slimani, B. Djellouli

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Novel materials and innovative device structures has become necessary for the future of CMOS. High mobility materials like Ge is a very promising material due to its high mobility and is being considered to replace Si in the channel to achieve higher drive currents and switching speeds .Various approaches to circumvent the scaling limits to benchmark the performance of nanoscale MOSFETS with different channel materials, the optimized structure is simulated within nextnano in order to highlight the quantum effects on DG MOSFETs when Si is replaced by Ge and SiO2 is replaced by ZrO2 and HfO2as the gate dielectric. The results have shown that Ge MOSFET have the highest mobility and high permittivity oxides serve to maintain high drive current. The simulations show significant improvements compared with DGMOSFET using SiO2 gate dielectric and Si channel.

Keywords: high mobility, high-k, quantum effects, SOI-DGMOSFET

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Authors: Suleiman Bashir Adamu, Lawan Sani Taura

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We study the role of boundary conditions via -symmetric quantum mechanics, where denotes parity operator and denotes time reversal operator. Using the one-dimensional Schrödinger Hamiltonian for a free particle in an infinite square well, we introduce symmetric boundary conditions. We find solutions of the 1D Klein-Gordon equation for a free particle in an infinite square well with Hermitian boundary and symmetry boundary conditions, where in both cases the energy eigenvalues and eigenfunction, respectively, are obtained.

Keywords: Eigenvalues, Eigenfunction, Hamiltonian, Klein- Gordon equation, PT-symmetric quantum mechanics

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Authors: Guillaume Morin-Duponchelle, Ahmed Nait Chabane, Benoit Zerr, Pierre Schoesetters

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Industrial inspection can be achieved through robotic systems, allowing visual and chemical servoing. A popular scheme for visual servo-controlled robotic is the image-based servoing sys-tems. In this paper, an approach of visual and chemical servoing of a hexapod robot using a visual and chemical Jacobian matrix are proposed. The basic idea behind the visual Jacobian matrix is modeling the differential relationship between the camera system and the robotic control system to detect and track accurately points of interest in confined environments. This approach allows the robot to easily detect and navigates to the QR code or seeks a gas source localization using surge cast algorithm. To track the QR code target, a visual servoing based on Jacobian matrix is used. For chemical servoing, three gas sensors are embedded on the hexapod. A Jacobian matrix applied to the gas concentration measurements allows estimating the direction of the main gas source. The effectiveness of the proposed scheme is first demonstrated on simulation. Finally, a hexapod prototype is designed and built and the experimental validation of the approach is presented and discussed.

Keywords: chemical servoing, hexapod robot, Jacobian matrix, visual servoing, navigation

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Authors: Sitrapee Changmuenwai, Sudaratana Wongweragiat

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It is important that a dry chemical fire extinguisher must be inspected for its readiness. For each inspection, the inspectors need to turn the fire extinguisher tank upside down to let the chemical inside the tank move and prevent solidification, which would make the tank not ready for usage when needed. Each tank weighs approximately 16 kg. The inspectors have to turn each tank upside down twice (2 minutes/round). They need to put the tanks over their shoulder close to their ear in order to hear the chemical flow inside the tank or use their hands to feel it. The survey and questionnaire 'The Questionnaire Know Body', which includes neck, left shoulder, upper and lower right arms suggest that all 12 security staffs have the same fatigues. The current dry chemical fire extinguisher inspection affects various ergonomic health problems. Rapid Entire Body Assessment (REBA) is used for evaluation of posture risks so that the working postures may be redesigned or corrected. The dry chemical fire extinguisher inspection equipment has been developed to reduce ergonomic health risks for the inspectors. A REBA analysis has been performed again, and the risk score has been decreased from 13 to 3. In addition, feedbacks from the first trial of the developed equipment show that there are demands to increase the installation in order to reduce the ergonomic health risks.

Keywords: dry chemical fire extinguisher inspection equipment, ergonomic, REBA, rapid entire body assessment

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Authors: Francesca Schiavello

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This work aims to create a hybrid algorithm, combining Quantum Approximate Optimization Algorithm (QAOA) with an Evolutionary Algorithm (EA) in the place of traditional gradient based optimization processes. QAOA’s were first introduced in 2014, where, at the time, their algorithm performed better than the traditional best known classical algorithm for Max-cut graphs. Whilst classical algorithms have improved since then and have returned to being faster and more efficient, this was a huge milestone for quantum computing, and their work is often used as a benchmarking tool and a foundational tool to explore variants of QAOA’s. This, alongside with other famous algorithms like Grover’s or Shor’s, highlights to the world the potential that quantum computing holds. It also presents the reality of a real quantum advantage where, if the hardware continues to improve, this could constitute a revolutionary era. Given that the hardware is not there yet, many scientists are working on the software side of things in the hopes of future progress. Some of the major limitations holding back quantum computing are the quality of qubits and the noisy interference they generate in creating solutions, the barren plateaus that effectively hinder the optimization search in the latent space, and the availability of number of qubits limiting the scale of the problem that can be solved. These three issues are intertwined and are part of the motivation for using EAs in this work. Firstly, EAs are not based on gradient or linear optimization methods for the search in the latent space, and because of their freedom from gradients, they should suffer less from barren plateaus. Secondly, given that this algorithm performs a search in the solution space through a population of solutions, it can also be parallelized to speed up the search and optimization problem. The evaluation of the cost function, like in many other algorithms, is notoriously slow, and the ability to parallelize it can drastically improve the competitiveness of QAOA’s with respect to purely classical algorithms. Thirdly, because of the nature and structure of EA’s, solutions can be carried forward in time, making them more robust to noise and uncertainty. Preliminary results show that the EA algorithm attached to QAOA can perform on par with the traditional QAOA with a Cobyla optimizer, which is a linear based method, and in some instances, it can even create a better Max-Cut. Whilst the final objective of the work is to create an algorithm that can consistently beat the original QAOA, or its variants, due to either speedups or quality of the solution, this initial result is promising and show the potential of EAs in this field. Further tests need to be performed on an array of different graphs with the parallelization aspect of the work commencing in October 2023 and tests on real hardware scheduled for early 2024.

Keywords: evolutionary algorithm, max cut, parallel simulation, quantum optimization

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Authors: Z. Bayat

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A quantitative structure–property relationship (QSPR) study was performed to develop models those relate the structures of 65 Kovats retention index (RI) of adamantane derivatives. Molecular descriptors derived solely from 3D structures of the molecular compounds. The usefulness of the quantum chemical descriptors, calculated at the level of the DFT theories using 6-311+G** basis set for QSAR study of adamantane derivatives was examined. The use of descriptors calculated only from molecular structure eliminates the need to experimental determination of properties for use in the correlation and allows for the estimation of RI for molecules not yet synthesized. The prediction results are in good agreement with the experimental value. A multi-parametric equation containing maximum Four descriptors at B3LYP/6-31+G** method with good statistical qualities (R2train=0.913, Ftrain=97.67, R2test=0.770, Ftest=3.21, Q2LOO=0.895, R2adj=0.904, Q2LGO=0.844) was obtained by Multiple Linear Regression using stepwise method.

Keywords: DFT, adamantane, QSAR, Kovat

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Authors: Dmytro Zubov, Francesco Volponi

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In this paper, D-Wave quantum computing Ising model is used for the forecasting of positive extremes of daily mean air temperature. Forecast models are designed with two to five qubits, which represent 2-, 3-, 4-, and 5-day historical data respectively. Ising model’s real-valued weights and dimensionless coefficients are calculated using daily mean air temperatures from 119 places around the world, as well as sea level (Aburatsu, Japan). In comparison with current methods, this approach is better suited to predict heat wave values because it does not require the estimation of a probability distribution from scarce observations. Proposed forecast quantum computing algorithm is simulated based on traditional computer architecture and combinatorial optimization of Ising model parameters for the Ronald Reagan Washington National Airport dataset with 1-day lead-time on learning sample (1975-2010 yr). Analysis of the forecast accuracy (ratio of successful predictions to total number of predictions) on the validation sample (2011-2014 yr) shows that Ising model with three qubits has 100 % accuracy, which is quite significant as compared to other methods. However, number of identified heat waves is small (only one out of nineteen in this case). Other models with 2, 4, and 5 qubits have 20 %, 3.8 %, and 3.8 % accuracy respectively. Presented three-qubit forecast model is applied for prediction of heat waves at other five locations: Aurel Vlaicu, Romania – accuracy is 28.6 %; Bratislava, Slovakia – accuracy is 21.7 %; Brussels, Belgium – accuracy is 33.3 %; Sofia, Bulgaria – accuracy is 50 %; Akhisar, Turkey – accuracy is 21.4 %. These predictions are not ideal, but not zeros. They can be used independently or together with other predictions generated by different method(s). The loss of human life, as well as environmental, economic, and material damage, from extreme air temperatures could be reduced if some of heat waves are predicted. Even a small success rate implies a large socio-economic benefit.

Keywords: heat wave, D-wave, forecast, Ising model, quantum computing

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Authors: Hamid Merzouk, D. T. Talantikite, H. Haddad, Amel Tounsi

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ZnS is an important II-VI binary compound with large band-gap energy at room temperature. We present in this work preparation and characterization of ZnS and Cu doped ZnS thin films. The depositions are performed by a simple chemical bath deposition route. Structural properties are carried out by X-ray diffraction (XRD) and scanning electron microscopy (SEM). Optical transmittance is investigated by the UV-visible spectroscopy at room temperature.

Keywords: chemical, bath, method, Cu, doped, ZnS, thin, films

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Authors: Ryan Villafuerte Lansangan

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Assessing students’ understanding in the microscopic level of an abstract subject like chemistry poses a challenge to teachers. Literature reveals that the use of representations serves as an essential avenue of measuring the extent of understanding in the discipline as an alternative to traditional assessment methods. This undertaking explored the representational competence profile of high school students from the University of Santo Tomas High School in understanding selected chemical principles and correlate this with their academic profile in chemistry based on their performance in the academic achievement examination in chemistry administered by the Center for Education Measurement (CEM). The common misconceptions of the students on the selected chemistry principles based on their representations were taken into consideration as well as the students’ views regarding their understanding of the role of chemical representations in their learning. The students’ level of representation task instrument consisting of the main lessons in chemistry with a corresponding scoring guide was prepared and utilized in the study. The study revealed that most of the students under study are unanimously rated as Level 2 (symbolic level) in terms of their representational competence in understanding the selected chemical principles through the use of chemical representations. Alternative misrepresentations were most observed on the students’ representations on chemical bonding concepts while the concept of chemical equation appeared to be the most comprehensible topic in chemistry for the students. Data implies that teachers’ representations play an important role in helping the student understand the concept in a microscopic level. Results also showed that the academic achievement in the chemistry of the students based on the standardized CEM examination has a significant association with the students’ representational competence. In addition, the students’ responses on the students’ views in chemical representations questionnaire evidently showed a good understanding of what a chemical representation or a mental model is by drawing a negative response that these tools should be an exact replica. Moreover, the students confirmed a greater appreciation that chemical representations are explanatory tools.

Keywords: chemical representations, representational competence, academic profile in chemistry, secondary students

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Authors: Snezana Lazic, Zarko Gacevic, Mark Holmes, Ekaterina Chernysheva, Marcus Müller, Peter Veit, Frank Bertram, Juergen Christen, Yasuhiko Arakawa, Enrique Calleja

Abstract:

The study reports how the pencil-like morphology of a homoepitaxially grown GaN nanowire can be exploited for the fabrication of a thin conformal InGaN nanoshell, hosting nonpolar, semipolar and polar single photon sources (SPSs). All three SPS types exhibit narrow emission lines (FWHM~0.35 - 2 meV) and high degrees of linear optical polarization (P > 70%) in the low-temperature micro-photoluminescence (µ-PL) experiments and are characterized by a pronounced antibunching in the photon correlation measurements (gcorrected(2)(0) < 0.3). The quantum-dot-like exciton localization centers induced by compositional fluctuations within the InGaN nanoshell are identified as the driving mechanism for the single photon emission. As confirmed by the low-temperature transmission electron microscopy combined with cathodoluminescence (TEM-CL) study, the crystal region (i.e. non-polar m-, semi-polar r- and polar c-facets) hosting the single photon emitters strongly affects their emission wavelength, which ranges from ultra-violet for the non-polar to visible for the polar SPSs. The photon emission lifetime is also found to be facet-dependent and varies from sub-nanosecond time scales for the non- and semi-polar SPSs to a few nanoseconds for the polar ones. These differences are mainly attributed to facet-dependent indium content and electric field distribution across the hosting InGaN nanoshell. The hereby reported pencil-like InGaN nanoshell is the first single nanostructure able to host all three types of single photon emitters and is thus a promising building block for tunable quantum light devices integrated into future photonic and optoelectronic circuits.

Keywords: GaN nanowire, InGaN nanoshell, linear polarization, nonpolar, semipolar, polar quantum dots, single-photon sources

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Authors: Vladimir Mantsevich, Natalya Maslova, Petr Arseyev

Abstract:

We investigated the tunneling current peculiarities in the system of two coupled by means of the external field quantum dots (QDs) weakly connected to the electrodes in the presence of Coulomb correlations between localized electrons by means of Heisenberg equations for pseudo operators with constraint. Special role of multi-electronic states was demonstrated. Various single-electron levels location relative to the sample Fermi level and to the applied bias value in symmetric tunneling contact were investigated. Rabi frequency tuning results in the single-electron energy levels spacing. We revealed the appearance of negative tunneling conductivity and demonstrated multiple switching "on" and "off" of the tunneling current depending on the Coulomb correlations value, Rabi frequency amplitude and energy levels spacing. We proved that Coulomb correlations strongly influence the system behavior. We demonstrated the presence of multi-stability in the coupled QDs with Coulomb correlations when single value of the tunneling current amplitude corresponds to the two values of Rabi frequency in the case when both single-electron energy levels are located slightly above eV and are close to each other. This effect disappears when the single-electron energy levels spacing increases.

Keywords: Coulomb correlations, negative tunneling conductivity, quantum dots, rabi frequency

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Authors: K. M. Etmimi, A. A. Sghayer, A. M. Gsiea, A. M. Abutruma

Abstract:

Relatively few chemical species can be incorporated into diamond during CVD growth, and until recently the uptake of oxygen was thought to be low perhaps as a consequence of a short surface residence time. Within the literature, there is speculation regarding spectroscopic evidence for O in diamond, but no direct evidence. For example, the N3 and OK1 EPR centres have been tentatively assigned models made up from complexes of substitutional N and substitutional oxygen. In this study, we report density-functional calculations regarding the stability, electronic structures, geometry and hyperfine interaction of substitutional oxygen in diamond and show that the C2v, S=1 configuration very slightly lower in energy than the other configurations (C3v, Td, and C2v with S=0). The electronic structure of O in diamond generally gives rise to two defect-related energy states in the band gap one a non-degenerate a1 state lying near the middle of the energy gap and the other a threefold-degenerate t2 state located close to the conduction band edges. The anti-bonding a1 and t2 states will be occupied by one to three electrons for O+, O and O− respectively.

Keywords: DFT, oxygen, diamond, hyperfine

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Authors: Y. Yulnafatmawita, H. Hermansah

Abstract:

Topography is a factor affecting soil characteristics. Chemical characteristics of a soil is a factor determining the productivity of the land. A research was conducted in Bukit Sarasah Padang, an area receiving > 5000 mm rainfall annually. The purpose of this research was to determine the chemical characteristics of soils at sequence topography in hill-slope of Bukit Sarasah. Soils were sampled at 3 different altitudes in the research area from 315 m – 515 m asl with 100 m interval. At each location, soil samples were taken from two depths (0-20 cm and 30-50 cm) for soil chemical characteristics (pH, CEC, organic-C, N-total, C/N, Ca-, Mg-, K-, Na-, Al-, and H-exchangeable). Based on the data resulted, it was found that there was a tendency of decreasing soil organic matter (SOC) content by increasing location from 315 to 515 m asl as well as from the top 0-20 cm to 30-50 cm soil depth. The same tendency was also found for the CEC, pH, N-total, and C/N ratio of the soil. On the other hand, exchangeable-Al and -H tended to increase by increasing elevation in Bukit Sarasah. There was no significant difference found for the concentration of exchangeable cations among the elevations and between the depths. The soil chemical characteristics on the top 20 cm were generally better than those on 30-50 cm soil depth, however, different elevation did not gave significant difference of the concentration.

Keywords: soil chemical characteristics, soil depths, topo-sequence, wet tropical area

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Authors: B. R. Phanikumar, Sana Suri

Abstract:

Expansive soils swell when they absorb water and shrink when water evaporates from them. Hence, lightly loaded civil engineering structures found in these soils are subjected to severe distress. Therefore, there is a need to ameliorate or improve these swelling soils through some innovative methods. This paper discusses chemical stabilisation of expansive soils, a technique in which chemical reagents such as lime and calcium chloride are added to expansive soils to reduce the volumetric changes occurring in expansive soils and also to improve their engineering behaviour.

Keywords: expansive soils, swelling, shrinkage, amelioration, lime, calcium chloride

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Authors: Amir Bahrami

Abstract:

In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index or a descriptor index also known as a connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure. In this paper some descriptor index (descriptor index) of single-walled carbon nanotubes, is determined.

Keywords: chemical graph theory, molecular topology, molecular descriptor, single-walled carbon nanotubes

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