Search results for: quantum chemical methods

Authors: Mahsa Fathollahzadeh

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The quick advancement of nanotechnology necessitates the creation of innovative theoretical approaches to elucidate complex experimental findings and forecast novel capabilities of nanodevices. Therefore, over the past ten years, a difficult task in quantum chemistry has been comprehending electron and spin transport in molecular devices. This thorough evaluation presents a comprehensive overview of current research and its status in the field of molecular electronics, emphasizing the theoretical applications to various device types and including a brief introduction to theoretical methods and their practical implementation plan. The subject matter includes a variety of molecular mechanisms like molecular cables, diodes, transistors, electrical and visual switches, nano detectors, magnetic valve gadgets, inverse electrical resistance gadgets, and electron tunneling exploration. The text discusses both the constraints of the method presented and the potential strategies to address them, with a total of 183 references.

Keywords: chemistry, nanotechnology, quantum, molecule, spin

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Authors: Li Li, Lei Wang, Chenglin Du, Mengxin Ren, Xinzheng Zhang, Wei Cai, Jingjun Xu

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Strong coupling between excitons of quantum dots and plasmons in nanocavites can be realized at room temperature due to the strong confinement of the plasmon fields, which offers building blocks for quantum information systems or ultralow-power switches and lasers. In this work, by using cathodoluminescence, ultrastrong coupling with Rabi splitting above 1 eV between breathing plasmons in Aluminum metal-insulator-metal (MIM) cavity and excited state of CdZnS/ZnS quantum dots was reported in near-UV spectrum. Analytic analysis and full-wave electromagnetic simulations provide the evidence for the strong coupling and confirm the hybridization of the QDs exciton and LSP breathing mode. This study opens the way for new emerging applications based on strongly coupled light-matter states all over the visible region down to ultra-violet frequencies.

Keywords: breathing mode, plasmonics, quantum dot, strong coupling, ultraviolet

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Authors: J. V. Gonzalez Fernandez, T. Mozume, S. Gozu, A. Lastras Martinez, L. F. Lastras Martinez, J. Ortega Gallegos, R. E. Balderas Navarro

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We report on a theoretical-experimental study of photoreflectance anisotropy (PRA) spectroscopy of coupled double quantum wells. By probing the in-plane interfacial optical anisotropies, we demonstrate that PRA spectroscopy has the capacity to detect and distinguish layers with quantum dimensions. In order to account for the experimental PRA spectra, we have used a theoretical model at k=0 based on a linear electro-optic effect through a piezoelectric shear strain.

Keywords: coupled double quantum well (CDQW), linear electro-optic (LEO) effect, photoreflectance anisotropy (PRA), piezoelectric shear strain

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Authors: A. Maghari, V. M. Maleki

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In this paper, we present a quantum statistical mechanical formulation from our recently analytical expressions for partial-wave transition matrix of a three-particle system. We report the quantum reactive cross sections for three-body scattering processes 1 + (2,3)-> 1 + (2,3) as well as recombination 1 + (2,3) -> 2 + (3,1) between one atom and a weakly-bound dimer. The analytical expressions of three-particle transition matrices and their corresponding cross-sections were obtained from the three-dimensional Faddeev equations subjected to the rank-two non-local separable potentials of the generalized Yamaguchi form. The equilibrium quantum statistical mechanical properties such partition function and equation of state as well as non-equilibrium quantum statistical properties such as transport cross-sections and their corresponding transport collision integrals were formulated analytically. This leads to obtain the transport properties, such as viscosity and diffusion coefficient of a moderate dense gas.

Keywords: statistical mechanics, nonlocal separable potential, three-body interaction, faddeev equations

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Authors: Iwan Setiawan, Bobby Eka Gunara, Katshuhiro Nakamura

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The theory to accelerate system on quantum dynamics has been constructed to get the desired wave function on shorter time. This theory is developed on adiabatic quantum dynamics which any regulation is done on wave function that satisfies Schrödinger equation. We show accelerated manipulation of WFs with the use of a parameter-dependent in asymmetric double-well potential and also when it’s influenced by electromagnetic fields.

Keywords: driving potential, Adiabatic Quantum Dynamics, regulation, electromagnetic field

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Authors: E. Cuevas, M. Feigel'man, L. Ioffe, M. Mezard

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The origin of continuous energy spectrum in large disordered interacting quantum systems is one of the key unsolved problems in quantum physics. While small quantum systems with discrete energy levels are noiseless and stay coherent forever in the absence of any coupling to external world, most large-scale quantum systems are able to produce thermal bath, thermal transport and excitation decay. This intrinsic decoherence is manifested by a broadening of energy levels which acquire a finite width. The important question is: What is the driving force and mechanism of transition(s) between two different types of many-body systems - with and without decoherence and thermal transport? Here, we address this question via two complementary approaches applied to the same model of quantum spin-1/2 system with XY-type exchange interaction and random transverse field. Namely, we develop analytical theory for this spin model on a Bethe lattice and implement numerical study of exact level statistics for the same spin model on random graph. This spin model is relevant to the study of pseudogaped superconductivity and S-I transition in some amorphous materials.

Keywords: strongly correlated electrons, quantum phase transitions, superconductor, insulator

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Authors: Amber Jamal, Imran Siddiqui, Syed Tanveer Iqbal

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This review is aimed to shed some light on problems constructing a theory of spacetime and geometry in terms of all quantum degrees of freedom called ‘Quantum Gravity’. Such a theory, which is effective at all scales of distances and energies, describes the enigma of the beginning of the Universe, its possible end, and reducing to general relativity at large distances but in a semi-classical approximation. Furthermore, the theory of quantum gravity also describes the Universe as a whole and provides a description of most fundamental questions that have puzzled scientists for decades, such as: what is space, what is time, and what is the fundamental structure of the Universe, is the spacetime discrete, if it is, where does the continuum of spacetime come from at low energies and macroscopic scales and where does it emerge from its fundamentally discrete building blocks? Quantum Field Theory (QFT) is a framework which describes the microscopic properties and dynamics of the basic building blocks of any condensed matter system. In QFT, atoms are quanta of continuous fields. At smaller scales or higher energies, the continuum description of spacetime fails. Therefore, a new description is required in terms of microscopic constituents (atoms or molecules). The objective of this scientific endeavor is to discuss the above-mentioned problems rigorously and to discuss possible way-out of the problems.

Keywords: QFT, quantum degrees of freedom, quantum gravity, semi-classical approximation

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Authors: Nguyen Quang Bau, Nguyen Thu Huong, Dang Thi Thanh Thuy

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The analytic expression for the Hall Coefficient (HC) caused by the confined electrons in the presence of a strong electromagnetic wave (EMW) including the effect of phonon confinement in rectangular quantum wires (RQWs) is calculated by using the quantum kinetic equation for electrons in the case of electron - optical phonon scattering. It is because the expression of the HC for the confined phonon case contains indexes m, m’ which are specific to the phonon confinement. The expression in a RQW is different from that for the case of unconfined phonons in a RQW or in 2D. The results are numerically calculated and discussed for a GaAs/GaAsAl RQW. The numerical results show that HC in a RQW can have both negative and positive values. This is different from the case of the absence of EMW and the case presence of EMW including the effect of phonon unconfinement in a RQW. These results are also compared with those in the case of unconfined phonons in a RQW and confined phonons in a quantum well. The conductivity in the case of confined phonon has more resonance peaks compared with that in case of unconfined phonons in a RQW. This new property is the same in quantum well. All results are compared with the case of unconfined phonons to see differences.

Keywords: Hall coefficient, rectangular quantum wires, electron-optical phonon interaction, quantum kinetic equation, confined phonons

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Authors: Gabriella Dravecz, László Péter, Zsolt Kis

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Abstract— The growth of optical LiNbO3 single crystal and its physical and chemical properties are well known on the macroscopic scale. Nowadays the rare-earth doped single crystals became important for coherent quantum optical experiments: electromagnetically induced transparency, slow down of light pulses, coherent quantum memory. The expansion of applications is increasingly requiring the production of nano scaled LiNbO3 particles. For example, rare-earth doped nanoscaled particles of lithium niobate can be act like single photon source which can be the bases of a coding system of the quantum computer providing complete inaccessibility to strangers. The polyol method is a chemical synthesis where oxide formation occurs instead of hydroxide because of the high temperature. Moreover the polyol medium limits the growth and agglomeration of the grains producing particles with the diameter of 30-200 nm. In this work nano scaled LiNbO3 was prepared by the polyol method. The starting materials (niobium oxalate and LiOH) were diluted in H2O2. Then it was suspended in ethylene glycol and heated up to about the boiling point of the mixture with intensive stirring. After the thermal equilibrium was reached, the mixture was kept in this temperature for 4 hours. The suspension was cooled overnight. The mixture was centrifuged and the particles were filtered. Dynamic Light Scattering (DLS) measurement was carried out and the size of the particles were found to be 80-100 nms. This was confirmed by Scanning Electron Microscope (SEM) investigations. The element analysis of SEM showed large amount of Nb in the sample. The production of LiNbO3 nano particles were succesful by the polyol method. The agglomeration of the particles were avoided and the size of 80-100nm could be reached.

Keywords: lithium-niobate, nanoparticles, polyol, SEM

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Authors: Peter Jean-Paul, Shanaz Wahid

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The problem of division by zero can be stated as: “what is the value of 0 x 1/0?” This expression has been considered undefined by mathematicians because it can have two equally valid solutions either 0 or 1. Recently semi-structured complex number set was invented to solve “division by zero”. However, whilst the number set had some merits it was considered to have a poor theoretical foundation and did not provide a quality solution to “division by zero”. Moreover, the set lacked consistency in simple algebraic calculations producing contradictory results when dividing by zero. To overcome these issues this research starts by treating the expression " 0 x 1/0" as a quantum mechanical system that produces two tangled results 0 and 1. Dirac Notation (a tool from quantum mechanics) was then used to redefine the unstructured unit p in semi-structured complex numbers so that p represents the superposition of two results (0 and 1) and collapses into a single value when used in algebraic expressions. In the process, this paper describes a new number set called Quantum Semi-structured Complex Numbers that provides a valid solution to the problem of “division by zero”. This research shows that this new set (1) forms a “Field”, (2) can produce consistent results when solving division by zero problems, (3) can be used to accurately describe systems whose mathematical descriptions involve division by zero. This research served to provide a firm foundation for Quantum Semi-structured Complex Numbers and support their practical use.

Keywords: division by zero, semi-structured complex numbers, quantum mechanics, Hilbert space, Euclidean space

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Authors: Giacomo Ciani

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This paper reviews the impact of quantum noise on modern gravitational wave interferometers and explains how squeezed vacuum states are used to push the noise below the standard quantum limit. With the first detection of gravitational waves from a pair of colliding black holes in September 2015 and subsequent detections including that of gravitational waves from a pair of colliding neutron stars, the ground-based interferometric gravitational wave observatories LIGO and VIRGO have opened the era of gravitational-wave and multi-messenger astronomy. Improving the sensitivity of the detectors is of paramount importance to increase the number and quality of the detections, fully exploiting this new information channel about the universe. Although still in the commissioning phase and not at nominal sensitivity, these interferometers are designed to be ultimately limited by a combination of shot noise and quantum radiation pressure noise, which define an envelope known as the standard quantum limit. Despite the name, this limit can be beaten with the use of advanced quantum measurement techniques, with the use of squeezed vacuum states being currently the most mature and promising. Different strategies for implementation of the technology in the large-scale detectors, in both their frequency-independent and frequency-dependent variations, are presented, together with an analysis of the main technological issues and expected sensitivity gain.

Keywords: gravitational waves, interferometers, squeezed vacuum, standard quantum limit

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Authors: Kazim G. Atman, Hüseyin Sirin

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In theoretical physics, nonlocal phenomena has always been subject of debate. However, in the conventional mathematical approach where the developments of the physical systems are investigated by using the standard mathematical tools, nonlocal effects are not taken into account. In order to investigate the nonlocality in quantum mechanics and fractal property of space, fractional derivative operators are employed in this study. In this manner, fractional creation and annihilation operators are introduced and Einstein coefficients are taken into account as an application of concomitant formalism in quantum field theory. Therefore, each energy mode of photons are considered as fractional quantized harmonic oscillator hereby Einstein coefficients are obtained. Nevertheless, wave function and energy eigenvalues of fractional quantum mechanical harmonic oscillator are obtained via the fractional derivative order α which is a measure of the influence of nonlocal effects. In the case α = 1, where space becomes homogeneous and continuous, standard physical conclusions are recovered.

Keywords: Einstein’s Coefficients, Fractional Calculus, Fractional Quantum Mechanics, Nonlocal Theories

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Authors: Jayden Leonard, Nguyen Que Huong

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In this work, we study the Trion state in a spherical quantum dot of a direct band gap semiconductor with a shell of organic material. The electronic structure of the Trion due to degenerate valence band will be considered. The coupling between the wannier exciton inside the dot and the Frenkel exciton in the shell will make the Trion state become hybrid. The competition between “semiconductor” and “organic” phases of the Trion and the transitions between them depend on Parameters of the system such as the materials, the size of the dot and the thickness of the shell, etc… and could be manipulated using those parameters.

Keywords: trion, exciton, quantum dot, heterostructure

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Authors: Lara Stroh, Nikola Horová, Robert Stárek, Ittoop V. Puthoor, Michal Mičuda, Miloslav Dušek, Erika Andersson

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Oblivious transfer (OT) is an important cryptographic primitive. Any multi-party computation can be realised with OT as a building block. XOR oblivious transfer (XOT) is a variant where the sender Alice has two bits, and a receiver, Bob, obtains either the first bit, the second bit, or their XOR. Bob should not learn anything more than this, and Alice should not learn what Bob has learned. Perfect quantum OT with information-theoretic security is known to be impossible. We determine the smallest possible cheating probabilities for unrestricted dishonest parties in non-interactive quantum XOT protocols using symmetric pure states and present an optimal protocol which outperforms classical protocols. We also "reverse" this protocol so that Bob becomes the sender of a quantum state and Alice the receiver who measures it while still implementing oblivious transfer from Alice to Bob. Cheating probabilities for both parties stay the same as for the unreversed protocol. We optically implemented both the unreversed and the reversed protocols and cheating strategies, noting that the reversed protocol is easier to implement.

Keywords: oblivious transfer, quantum protocol, cryptography, XOR

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Authors: Jose Juan Peña, J. Morales, J. García-Ravelo

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In the search of potential models applied in the theoretical treatment of diatomic molecules, some of them have been constructed by using standard hyperbolic functions as well as from the so-called q-deformed hyperbolic functions (sc q-dhf) for displacing and modifying the shape of the potential under study. In order to transcend the scope of hyperbolic functions, in this work, a kind of generalized q-deformed hyperbolic functions (g q-dhf) is presented. By a suitable transformation, through the q deformation parameter, it is shown that these g q-dhf can be expressed in terms of their corresponding standard ones besides they can be reduced to the sc q-dhf. As a useful application of the proposed approach, and considering a class of exactly solvable multi-parameter exponential-type potentials, some new q-deformed quantum interactions models that can be used as interesting alternative in quantum physics and quantum states are presented. Furthermore, due that quantum potential models are conditioned on the q-dependence of the parameters that characterize to the exponential-type potentials, it is shown that many specific cases of q-deformed potentials are obtained as particular cases from the proposal.

Keywords: diatomic molecules, exponential-type potentials, hyperbolic functions, q-deformed potentials

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Authors: Balthazar Temu, Zhao Yan, Bogdan-Petrin Ratiu, Sang Soon Oh, Qiang Li

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Quantum confinement can be used to increase efficiency and control the emitted spectra in lasers and LEDs. In semiconductor nanowires, quantum confinement can be achieved in the axial direction by stacking multiple quantum disks or in the radial direction by forming a core-shell structure. In this work we demonstrate room temperature lasing in topological photonic crystal nanowire array lasers by using the InGaAs radial quantum well as the gain material. The nanowires with the GaAs/ InGaAs/ InGaP quantum well structure are arranged in a deformed honeycomb lattice, forming a photonic crystal surface emitting laser (PCSEL) . Under optical pumping we show that the PCSEL lase at the wavelength of 1001 nm (undeformed pattern) and 966 nm (stretched pattern), with the lasing threshold of 103 µJ〖/cm 〗^2. We compare the lasing wavelengths from devices with three different nanowire diameters for undeformed compressed and stretched devices, showing that the lasing wavelength increases as the nanowire diameter increases. The impact of deforming the honeycomb pattern is studied, where it was found out that the lasing wavelengths of undeformed devices are always larger than the corresponding stretched or compressed devices with the same nanowire diameter. Using photoluminescence results and numerical simulations on the field profile and the quality factors of the devices, we establish that the lasing of the device is from the radial quantum well structure.

Keywords: honeycomb PCSEL, nanowire laser, photonic crystal laser, quantum well laser

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Authors: James Andrew Fitzjohn

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This paper intends to discuss and explore the practical aspects of cracking encrypted messages with quantum computers. The theory of this process has been shown and well described both in academic papers and headline-grabbing news articles, but with all theory and hyperbole, we must be careful to assess the practicalities of these claims. Therefore, we will use real-world devices and proof of concept code to prove or disprove the notion that quantum computers will render the encryption technologies used by many websites unfit for purpose. It is time to discuss and implement the practical aspects of the process as many advances in quantum computing hardware/software have recently been made. This paper will set expectations regarding the useful lifespan of RSA and cipher lengths and propose alternative encryption technologies. We will set out comprehensive roadmaps describing when and how encryption schemes can be used, including when they can no longer be trusted. The cost will also be factored into our investigation; for example, it would make little financial sense to spend millions of dollars on a quantum computer to factor a private key in seconds when a commodity GPU could perform the same task in hours. It is hoped that the real-world results depicted in this paper will help influence the owners of websites who can take appropriate actions to improve the security of their provisions.

Keywords: quantum computing, encryption, RSA, roadmap, real world

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Authors: Ali Alsawayeh, Ibrahim Eldanfour

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This paper examines the extent of disclosure of oil and gas reserve quantum in annual reports of international oil and gas exploration and production companies, particularly companies in untested international markets, such as Canada, the UK and the US, and seeks to determine the underlying factors that affect the level of disclosure on oil reserve quantum. The study is concerned with the usefulness of disclosure of oil and gas reserves quantum to investors and other users. Given the primacy of the annual report (10-k) as a source of supplemental reserves data about the company and as the channel through which companies disseminate information about their performance, the annual reports for one year (2009) were the central focus of the study. This comparative study seeks to establish whether differences exist between the sample companies, based on new disclosure requirements by the Securities and Exchange Commission (SEC) in respect of reserves classification and definition. The extent of disclosure of reserve is provided and compared among the selected companies. Statistical analysis is performed to determine whether any differences exist in the extent of disclosure of reserve under the determinant variables. This study shows that some factors would affect the extent of disclosure of reserve quantum in the above-mentioned countries, namely: company’s size, leverage and quality of auditor. Companies that provide reserves quantum in detail appear to display higher size. The findings also show that the level of leverage has affected companies’ reserves quantum disclosure. Indeed, companies that provide detailed reserves quantum disclosure tend to employ a ‘high-quality auditor’. In addition, the study found significant independent variable such as Profit Sharing Contracts (PSC). This factor could explain variations in the level of disclosure of oil reserve quantum between the contractor and host governments. The implementation of SEC oil and gas reporting requirements do not enhance companies’ valuation because the new rules are based only on past and present reserves information (proven reserves); hence, future valuation of oil and gas companies is missing for the market.

Keywords: comparison, company characteristics, disclosure, reserve quantum, regulation

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Authors: Archana Gupta, Rajesh Kumar

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The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.

Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations

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Authors: Tomoaki Hashimoto

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Recent technological advance has prompted significant interest in developing the control theory of quantum systems. Following the increasing interest in the control of quantum dynamics, this paper examines the control problem of Schrödinger equation because quantum dynamics is basically governed by Schrödinger equation. From the practical point of view, stochastic disturbances cannot be avoided in the implementation of control method for quantum systems. Thus, we consider here the robust stabilization problem of Schrödinger equation against stochastic disturbances. In this paper, we adopt model predictive control method in which control performance over a finite future is optimized with a performance index that has a moving initial and terminal time. The objective of this study is to derive the stability criterion for model predictive control of Schrödinger equation under stochastic disturbances.

Keywords: optimal control, stochastic systems, quantum systems, stabilization

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Authors: C. H. Chang, R. Z. Qiu, C. W. Tsao, Y. H. Cheng, C. H. Chen, W. J. Hsueh

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Characteristics of photoluminescence (PL) in a resonant quasi-periodic double-period quantum wells (DPQW) are demonstrated. The maximum PL intensity in the DPQW is remarkably greater than that in a traditional periodic QW (PQW) under the Bragg or anti-Bragg conditions. The optimal PL spectrum in the DPQW has an asymmetrical form instead of the symmetrical form in the PQW. Moreover, there are two large values of PL intensity in the DPQW, which also differs from the PQW.

Keywords: Photoluminescence, quantum wells, quasiperiodic structure

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Authors: Chi Man Luk, Ming Kiu Tsang, Chi Fan Chan, Shu Ping Lau

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Nitrogen-doped graphene quantum dots (N-GQDs) were fabricated by microwave-assisted hydrothermal technique. The optical properties of the N-GQDs were studied. The luminescence of the N-GQDs can be tuned by varying the excitation wavelength. Furthermore, two-photon luminescence of the N-GQDs excited by near-infrared laser can be obtained. It is shown that N-doping play a key role on two-photon luminescence. The N-GQDs are expected to find application in biological applications including bioimaging and sensing.

Keywords: graphene quantum dots, nitrogen doping, photoluminescence, two-photon fluorescence

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Authors: Sinuhé Perea Puente

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In several physics systems the whole can be obtained as an exact copy of each of its parts, which facilitates the study of a complex system by looking carefully at its elements, separately. Reducionism offers simplified models which makes the problems easier, but “there’s plenty of room...at the mesoscopic scale”. Here we present a tour for two of its representants: Berry phase and skyrmions, studying some of its basic definitions and properties, and two cases in which both arise together, to finish constraining the scale for our mesoscopic system in the quest of quantum skyrmions, discovering which properties are conserved and which others may be destroyed.

Keywords: condensed mattter, quantum physics, skyrmions, topological defects

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Authors: Abdulmalek Marwan Rajkhan, M. S. Al Ghamdi, Mohammed Damoum, Essam Banoqitah

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This paper is about the Am-Be neutron source irradiation of the InP Quantum Dot Laser diode. A QD LD was irradiated for 24 hours and 48 hours. The laser underwent IV characterization experiments before and after the first and second irradiations. A computer simulation using GAMOS helped in analyzing the given results from IV curves. The results showed an improvement in the QD LD series resistance, current density, and overall ideality factor at all measured temperatures. This is explained by the activation of the QD LD Indium composition to Strontium, ionization of the compound QD LD materials, and the energy deposited to the QD LD.

Keywords: quantum dot laser diode irradiation, effect of radiation on QD LD, Am-Be irradiation effect on SC QD LD

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Authors: Mahesh Koti

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In this paper, we present a quantum transport study of a quantum dot in steady state in the presence of static gate potential. We consider a quantum dot coupled to the two metallic leads. The quantum dot under study is modeled through Anderson Impurity Model (AIM) with hopping parameter modulated through voltage drop between leads and the central dot region. Based on the Landauer's formula derived from Nonequilibrium Green's Function and Single Electron Theory, the essential ingredients of transport properties are revealed. We show that the results out of two approaches closely agree with each other. We demonstrate that Landauer current response derived from single electron approach converges with non-zero interaction through gate potential whereas Landauer current response derived from Nonequilibrium Green's Function (NEGF) hits a pole.

Keywords: Anderson impurity model (AIM), nonequilibrium Green's function (NEGF), Landauer's formula, single electron analysis

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Authors: Innocent O. Arukalam, Emeka E. Oguzie

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Interest in the development of eco-friendly anti-corrosion coatings using bio-based renewable materials is gaining momentum recently. To this effect, chitin biopolymer, which is non-toxic, biodegradable, and inherently possesses anti-microbial property, was successfully synthesized from snail shells and used as a filler in the preparation of epoxy coating. The chitin particles were characterized with contact angle goniometer, scanning electron microscope (SEM), Fourier transform infrared (FTIR) spectrophotometer, and X-ray diffractometer (XRD). The performance of the coatings was evaluated by immersion and electrochemical impedance spectroscopy (EIS) tests. Electronic structure properties of the coating ingredients and molecular level interaction of the corrodent and coated Q235 steel were appraised by quantum chemical computations (QCC) and molecular dynamics (MD) simulation techniques, respectively. The water contact angle (WCA) measurement of chitin particles was found to be 129.3o while that of chitin particles modified with amino trimethoxy silane (ATMS) was 149.6o, suggesting it is highly hydrophobic. Immersion and EIS analyses revealed that epoxy coating containing silane-modified chitin exhibited lowest water absorption and highest barrier as well as anti-corrosion performances. The QCC showed that quantum parameters for the coating containing silane-modified chitin are optimum and therefore corresponds to high corrosion protection. The high negative value of adsorption energies (Eads) for the coating containing silane-modified chitin indicates the coating molecules interacted and adsorbed strongly on the steel surface. The observed results have shown that silane-modified epoxy-chitin coating would perform satisfactorily for surface protection of metal structures in saline environment.

Keywords: chitin, EIS, epoxy coating, hydrophobic, molecular dynamics simulation, quantum chemical computation

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Authors: Aitor Barbero-López, Soumaya Chibily, Gerhard Scheepers, Thomas Grahn, Martti Venäläinen, Antti Haapala

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Wood decay is addressed continuously within the wood industry through use and development of wood preservatives. The increasing awareness on the negative effects of many chemicals towards the environment is causing political restrictions in their use and creating more urgent need for research on green alternatives. This paper discusses some of the possible natural extracts for wood preserving applications and compares the analytical methods available for testing their behavior and efficiency against decay fungi. The results indicate that natural extracts have interesting chemical constituents that delay fungal growth but vary in efficiency depending on the chemical concentration and substrate used. Results also suggest that presence and redistribution of preservatives in wood during exposure trials can be assessed by spectral imaging methods although standardized methods are not available. This study concludes that, in addition to the many standard methods available, there is a need to develop new faster methods for screening potential preservative formulation while maintaining the comparability and relevance of results.

Keywords: analytics, methods, preservatives, wood decay

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Authors: Surajbhan Sevda

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Metal containing wastewater is generated in large quintiles due to rapid industrialization. Generally, the metal present in wastewater is not biodegradable and can be accumulated in living animals, humans and plant tissue, causing disorder and diseases. The conventional metal recovery methods include chemical, physical and biological methods, but these are chemical and energy intensive. The recent development in microbial fuel cell (MFC) technology provides a new approach for metal recovery; this technology offers a flexible platform for both reduction and oxidation reaction oriented process. The use of MFCs will be a new platform for more efficient and low energy approach for metal recovery from the wastewater. So far metal recover was extensively studied using chemical, physical and biological methods. The MFCs present a new and efficient approach for removing and recovering metals from different wastewater, suggesting the use of different electrode for metal recovery can be a new efficient and effective approach.

Keywords: metal recovery, microbial fuel cell, wastewater, bioelectricity

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Authors: Tuji Jemal Ahmed

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Fresh produce is an essential component of a healthy diet. However, it can also be a potential source of pathogenic microorganisms that can cause foodborne illnesses. Traditional disinfection methods, such as washing with water and chlorine, have limitations and may not effectively remove or inactivate all microorganisms. This has led to the development of alternative/new methods of fresh produce disinfection, including physical and chemical methods. In this paper, we explore the physical and chemical new methods of fresh produce disinfection, their advantages and disadvantages, and their suitability for different types of produce. Physical methods of disinfection, such as ultraviolet (UV) radiation and high-pressure processing (HPP), are crucial in ensuring the microbiological safety of fresh produce. UV radiation uses short-wavelength UV-C light to damage the DNA and RNA of microorganisms, and HPP applies high levels of pressure to fresh produce to reduce the microbial load. These physical methods are highly effective in killing a wide range of microorganisms, including bacteria, viruses, and fungi. However, they may not penetrate deep enough into the product to kill all microorganisms and can alter the sensory characteristics of the product. Chemical methods of disinfection, such as acidic electrolyzed water (AEW), ozone, and peroxyacetic acid (PAA), are also important in ensuring the microbiological safety of fresh produce. AEW uses a low concentration of hypochlorous acid and a high concentration of hydrogen ions to inactivate microorganisms, ozone uses ozone gas to damage the cell membranes and DNA of microorganisms, and PAA uses a combination of hydrogen peroxide and acetic acid to inactivate microorganisms. These chemical methods are highly effective in killing a wide range of microorganisms, but they may cause discoloration or changes in the texture and flavor of some products and may require specialized equipment and trained personnel to produce and apply. In conclusion, the selection of the most suitable method of fresh produce disinfection should take into consideration the type of product, the level of microbial contamination, the effectiveness of the method in reducing the microbial load, and any potential negative impacts on the sensory characteristics, nutritional composition, and safety of the produce.

Keywords: fresh produce, pathogenic microorganisms, foodborne illnesses, disinfection methods

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Authors: Farina Riaz, Shahab Abdulla, Srinjoy Ganguly, Hajime Suzuki, Ravinesh C. Deo, Susan Hopkins

Abstract:

Recently, quantum machine learning has received significant attention. For various types of data, including text and images, numerous quantum machine learning (QML) models have been created and are being tested. Images are exceedingly complex data components that demand more processing power. Despite being mature, classical machine learning still has difficulties with big data applications. Furthermore, quantum technology has revolutionized how machine learning is thought of, by employing quantum features to address optimization issues. Since quantum hardware is currently extremely noisy, it is not practicable to run machine learning algorithms on it without risking the production of inaccurate results. To discover the advantages of quantum versus classical approaches, this research has concentrated on colored image data. Deep learning classification models are currently being created on Quantum platforms, but they are still in a very early stage. Black and white benchmark image datasets like MNIST and Fashion MINIST have been used in recent research. MNIST and CIFAR-10 were compared for binary classification, but the comparison showed that MNIST performed more accurately than colored CIFAR-10. This research will evaluate the performance of the QML algorithm on the colored benchmark dataset CIFAR-10 to advance QML's real-time applicability. However, deep learning classification models have not been developed to compare colored images like Quantum Convolutional Neural Network (QCNN) to determine how much it is better to classical. Only a few models, such as quantum variational circuits, take colored images. The methodology adopted in this research is a hybrid approach by using penny lane as a simulator. To process the 10 classes of CIFAR-10, the image data has been translated into grey scale and the 28 × 28-pixel image containing 10,000 test and 50,000 training images were used. The objective of this work is to determine how much the quantum approach can outperform a classical approach for a comprehensive dataset of color images. After pre-processing 50,000 images from a classical computer, the QCNN model adopted a hybrid method and encoded the images into a quantum simulator for feature extraction using quantum gate rotations. The measurements were carried out on the classical computer after the rotations were applied. According to the results, we note that the QCNN approach is ~12% more effective than the traditional classical CNN approaches and it is possible that applying data augmentation may increase the accuracy. This study has demonstrated that quantum machine and deep learning models can be relatively superior to the classical machine learning approaches in terms of their processing speed and accuracy when used to perform classification on colored classes.

Keywords: CIFAR-10, quantum convolutional neural networks, quantum deep learning, quantum machine learning

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