Search results for: electron pairing and electron lone pair
2974 Comparison of Dose Rate and Energy Dependence of Soft Tissue Equivalence Dosimeter with Electron and Photon Beams Using Magnetic Resonance Imaging
Authors: Bakhtiar Azadbakht, Karim Adinehvand, Amin Sahebnasagh
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The purpose of this study was to evaluate dependence of PAGAT polymer gel dosimeter 1/T2 on different electron and photon energies as well as on different mean dose rates for a standard clinically used Co-60 therapy unit and an ELECTA linear accelerator. A multi echo sequence with 32 equidistant echoes was used for the evaluation of irradiated polymer gel dosimeters. The optimal post-manufacture irradiation and post imaging times were both determined to be one day. The sensitivity of PAGAT polymer gel dosimeter with irradiation of photon and electron beams was represented by the slope of calibration curve in the linear region measured for each modality. The response of PAGAT gel with photon and electron beams is very similar in the lower dose region. The R2-dose response was linear up to 30Gy. In electron beams the R2-dose response for doses less than 3Gy is not exact, but in photon beams the R2-dose response for doses less than 2Gy is not exact. Dosimeter energy dependence was studied for electron energies of 4, 12 and 18MeV and photon energies of 1.25, 4, 6 and 18MV. Dose rate dependence was studied in 6MeV electron beam and 6MV photon beam with the use of dose rates 80, 160, 240, 320, 400, and 480cGy/min. Evaluation of dosimeters were performed on Siemens Symphony, Germany 1.5T Scanner in the head coil. In this study no trend in polymer-gel dosimeter 1/T2 dependence was found on mean dose rate and energy for electron and photon beams.Keywords: polymer gels, PAGAT gel, electron and photon beams, MRI
Procedia PDF Downloads 4732973 The Synthesis of AgInS₂/SnS₂ Nanocomposites with Enhanced Photocatalytic Degradation of Norfloxacin
Authors: Mingmei Zhang, Xinyong Li
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AgInS₂/SnS₂ (AIS) nanocomposites were synthesized by a simple hydrothermal method. The morphology and composition of the fabricated AIS nanocomposites were investigated by field-emission scanning electron microscopy (SEM), X-ray diffraction (XRD), high resolution transmission electron microscopy (HRTEM) and X-ray photoelectron spectroscopy (XPS). Moreover, the as-prepared AIS photocatalysts exhibited excellent photocatalytic activities for the degradation of Norfloxacin (NOR), mainly due to its high optical absorption and separation efficiency of photogenerated electron-hole pairs, as evidenced by UV–vis diffusion reflection spectra (DRS) and Surface photovoltage (SPV) spectra. Furthermore, the interfacial charges transfer mechanism was also discussed by DFT calculations.Keywords: AIS nanocomposites, electron-hole pairs, charges transfer, DFTcaculations
Procedia PDF Downloads 1882972 Signal On-Off Ratio and Output Frequency Analysis of Semiconductor Electron-Interference Device
Authors: Tomotaka Aoki, Isao Tomita
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We examined the on-off ratio and frequency components of output signals from an electron-interference device made of GaAs/AlₓGa₁₋ₓAs by solving the time-dependent Schrödinger's equation on conducting electrons in the channel waveguide of the device. For electron-wave modulation, a periodic voltage of frequency f was applied to the channel. Furthermore, we examined the voltage-amplitude dependence of the signals in time and frequency domains and found that large applied voltage deformed the output-signal waveform and created additional side modes (frequencies) near the modulation frequency f and that there was a trade-off between on-off ratio and side-mode creation.Keywords: electrical conduction, electron interference, frequency spectrum, on-off ratio
Procedia PDF Downloads 1212971 Study of Electron Cyclotron Resonance Acceleration by Cylindrical TE₀₁₁ Mode
Authors: Oswaldo Otero, Eduardo A. Orozco, Ana M. Herrera
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In this work, we present results from analytical and numerical studies of the electron acceleration by a TE₀₁₁ cylindrical microwave mode in a static homogeneous magnetic field under electron cyclotron resonance (ECR) condition. The stability of the orbits is analyzed using the particle orbit theory. In order to get a better understanding of the interaction wave-particle, we decompose the azimuthally electric field component as the superposition of right and left-hand circular polarization standing waves. The trajectory, energy and phase-shift of the electron are found through a numerical solution of the relativistic Newton-Lorentz equation in a finite difference method by the Boris method. It is shown that an electron longitudinally injected with an energy of 7 keV in a radial position r=Rc/2, being Rc the cavity radius, is accelerated up to energy of 90 keV by an electric field strength of 14 kV/cm and frequency of 2.45 GHz. This energy can be used to produce X-ray for medical imaging. These results can be used as a starting point for study the acceleration of electrons in a magnetic field changing slowly in time (GYRAC), which has some important applications as the electron cyclotron resonance ion proton accelerator (ECR-IPAC) for cancer therapy and to control plasma bunches with relativistic electrons.Keywords: Boris method, electron cyclotron resonance, finite difference method, particle orbit theory, X-ray
Procedia PDF Downloads 1592970 Mesoporous Material Nanofibers by Electrospinning
Authors: Sh. Sohrabnezhad, A. Jafarzadeh
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In this paper, MCM-41 mesoporous material nanofibers were synthesized by an electrospinning technique. The nanofibers were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), x-ray diffraction (XRD), and nitrogen adsorption–desorption measurement. Tetraethyl orthosilicate (TEOS) and polyvinyl alcohol (PVA) were used as a silica source and fiber forming source, respectively. TEM and SEM images showed synthesis of MCM-41 nanofibers with a diameter of 200 nm. The pore diameter and surface area of calcined MCM-41 nanofibers was 2.2 nm and 970 m2/g, respectively. The morphology of the MCM-41 nanofibers depended on spinning voltages.Keywords: electrospinning, electron microscopy, fiber technology, porous materials, X-ray techniques
Procedia PDF Downloads 2482969 The Plasma Additional Heating Systems by Electron Cyclotron Waves
Authors: Ghoutia Naima Sabri, Tayeb Benouaz
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The interaction between wave and electron cyclotron movement when the electron passes through a layer of resonance at a fixed frequency results an Electron Cyclotron (EC) absorption in Tokamak plasma and dependent magnetic field. This technique is the principle of additional heating (ECRH) and the generation of non-inductive current drive (ECCD) in modern fusion devices. In this paper we are interested by the problem of EC absorption which used a microscopic description of kinetic theory treatment versus the propagation which used the cold plasma description. The power absorbed depends on the optical depth which in turn depends on coefficient of absorption and the order of the excited harmonic for O-mode or X-mode. There is another possibility of heating by dissipation of Alfven waves, based on resonance of cold plasma waves, the shear Alfven wave (SW) and the compressional Alfven wave (FW). Once the (FW) power is coupled to (SW), it stays on the magnetic surface and dissipates there, which cause the heating of bulk plasmas.Keywords: electron cyclotron, heating, plasma, tokamak
Procedia PDF Downloads 5132968 A Look at the Quantum Theory of Atoms in Molecules from the Discrete Morse Theory
Authors: Dairo Jose Hernandez Paez
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The quantum theory of atoms in molecules (QTAIM) allows us to obtain topological information on electronic density in quantum mechanical systems. The QTAIM starts by considering the electron density as a continuous mathematical object. On the other hand, the discretization of electron density is also a mathematical object, which, from discrete mathematics, would allow a new approach to its topological study. From this point of view, it is necessary to develop a series of steps that provide the theoretical support that guarantees its application. Some of the steps that we consider most important are mentioned below: (1) obtain good representations of the electron density through computational calculations, (2) design a methodology for the discretization of electron density, and construct the simplicial complex. (3) Make an analysis of the discrete vector field associating the simplicial complex. (4) Finally, in this research, we propose to use the discrete Morse theory as a mathematical tool to carry out studies of electron density topology.Keywords: discrete mathematics, Discrete Morse theory, electronic density, computational calculations
Procedia PDF Downloads 1042967 Chromia-Carbon Nanocomposite Materials for Energy Storage Devices
Authors: Muhammad A. Nadeem, Shaheed Ullah
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The article reports the synthesis of Cr2O3/C nanocomposites obtained by the direct carbonization of PFA/MIL-101(Cr) bulk composite. The nanocomposites were characterized by various instrumental techniques like powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), selected area electron diffraction (SAED) and the surface characterized were investigated via N2 adsorption/desorption analysis. TEM and SAED analysis shows that turbostatic graphitic carbon was obtained with high crystallinity. The nanocomposites were tested for electrochemical supercapacitor and the faradic and non-Faradic processes were checked through cyclic voltammetry (CV). The maximum specific capacitance calculated for Cr2O3/C 900 sample from CV measurement is 301 F g-1 at 2 mV s-1 due to its maximum charge storing capacity as confirm by frequency response analysis.Keywords: nanocomposites, transmission electron microscopy, non-faradic process
Procedia PDF Downloads 4352966 First Investigation on CZTS Electron affinity and Thickness Optimization using SILVACO-Atlas 2D Simulation
Authors: Zeineb Seboui, Samar Dabbabi
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In this paper, we study the performance of Cu₂ZnSnS₄ (CZTS) based solar cell. In our knowledge, it is for the first time that the FTO/ZnO:Co/CZTS structure is simulated using the SILVACO-Atlas 2D simulation. Cu₂ZnSnS₄ (CZTS), ZnO:Co and FTO (SnO₂:F) layers have been deposited on glass substrates by the spray pyrolysis technique. The extracted physical properties, such as thickness and optical parameters of CZTS layer, are considered to create a new input data of CZTS based solar cell. The optimization of CZTS electron affinity and thickness is performed to have the best FTO/ZnO: Co/CZTS efficiency. The use of CZTS absorber layer with 3.99 eV electron affinity and 3.2 µm in thickness leads to the higher efficiency of 16.86 %, which is very important in the development of new technologies and new solar cell devices.Keywords: CZTS solar cell, characterization, electron affinity, thickness, SILVACO-atlas 2D simulation
Procedia PDF Downloads 782965 Spectroscopic Characterization of Indium-Tin Laser Ablated Plasma
Authors: Muhammad Hanif, Muhammad Salik
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In the present research work we present the optical emission studies of the Indium (In)-Tin (Sn) plasma produced by the first (1064 nm) harmonic of an Nd: YAG nanosecond pulsed laser. The experimentally observed line profiles of neutral Indium (InI) and Tin (SnI) are used to extract the electron temperature (Te) using the Boltzmann plot method. Whereas, the electron number density (Ne) has been determined from the Stark broadening line profile method. The Te is calculated by varying the distance from the target surface along the line of propagation of plasma plume and also by varying the laser irradiance. Beside we have studied the variation of Ne as a function of laser irradiance as well as its variation with distance from the target surface.Keywords: indium-tin plasma, laser ablation, optical emission spectroscopy, electron temperature, electron number density
Procedia PDF Downloads 5292964 Neutralizing Antibody Response against Inactivated FMDV Type O/IRN/2010 Vaccine by Electron Beam in BALB/C Mice
Authors: F. Motamedi Sedeh, Sh. Chahardoli, H. Mahravani, N. Harzandi, M. Sotoodeh, S. K. Shafaei
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Foot-and-mouth disease virus (FMDV) is the most economically important disease of livestock. The aim of the study is inactivation of FMD virus type O/IRN/2010 by electron beam without antigenic changes as electron radio vaccine. The BALB/C mice were divided into three groups, each group containing five mice. Three groups of mice were inoculated with conventional vaccine and electron beam irradiated vaccine FMDV type O/IRN/2010 subcutaneously three weeks interval, the final group as negative control. The sera were separated from the blood samples of mice 14 days after last vaccination and tested for the presence of antibodies against FMDV type O/IRN/2010 by serum neutralization test. The Serum Neutralization Test (SNT) was carried out and antibody titration was calculated according to the Kraber protocol. The results of the SNT in three groups of mice showed the titration of neutralizing antibody in the vaccinated mice groups; electron radio vaccine and conventional vaccine were significantly higher than negative control group (P<0.05). Therefore, the radio vaccine is a good candidate to immunize animals against FMDV type O/IRN/2010.Keywords: FMDV type O/IRN/2010, neutralizing antibody response, electron beam, radio vaccine
Procedia PDF Downloads 3182963 Angular Correlation and Independent Particle Model in Two-Electron Atomic Systems
Authors: Tokuei Sako
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The ground and low-lying singly-excited states of He and He-like atomic ions have been studied by the Full Configuration Interaction (FCI) method focusing on the angular correlation between two electrons in the studied systems. The two-electron angle density distribution obtained by integrating the square-modulus of the FCI wave function over the coordinates other than the interelectronic angle shows a distinct trend between the singlet-triplet pair of states for different values of the nuclear charge Zn. Further, both of these singlet and triplet distributions tend to show an increasingly stronger dependence on the interelectronic angle as Zn increases, in contrast to the well-known fact that the correlation energy approaches towards zero for increasing Zn. This controversial observation has been rationalized on the basis of the recently introduced concept of so-called conjugate Fermi holes.Keywords: He-like systems, angular correlation, configuration interaction wave function, conjugate Fermi hole
Procedia PDF Downloads 4132962 Isolation of Three Bioactive Phenantroindolizidine Alkaloids from the Fruit Latex of Ficus botryocarpa Miq.
Authors: Jayson Wau, David Timi, Anthony Harakuwe, Bruce Bowden, Cherie Motti, Harry Sakulas, Rag Gubag-Sipou
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The latex of F. botryocarpa fruit is applied on sores, wounds and other skin infections in Papua New Guinea ethnotherapeutic practices. Systematic bioassay guided separation and isolation of subsequent fractions of latex extracts resulted in three bioactive fractions active against Staphylococcus aureus and Escherichia coli. This study reports structural elucidation of the three isolates. Structures were determined by physical (M.pt and Rf values) and spectroscopic (1D-1H NMR, 2D-HSQC NMR, 2D-HMBC NMR) and MS ESI-POS. The two methylene protons (2H-1) and (2H-3) resonate as triplets at δ 3.59 and δ 4.99 respectively. Electron dense δ 4.99 (2H-3) on (C-3) depicts the strong electron-withdrawing component, quaternary nitrogen (=N= +). Protons resonating at δ 3.88 and 3.89 are singlets depicting two methoxy groups. Both δ 3.88 and δ 3.89 are para-aryls substituents. The methines δ 9.13 and 8.60 are singlets depicting two lone protons on the indolizidinium aryl component. All isolates, (1), (2) and (3) were identified to be ficuseptine by comparing 1D-NMR assignments. 2D-NMR and MS of (2) found it to be ficuseptine chloride '2, 3-dihydro-6, 8-bis (4-methoxyphenyl)-, 1H-indolizinium chloride'. Their counter ions of the ficuseptines were not established and provide promising lead for the further investigation.Keywords: Ficus botryocarpa, antimicrobial activity, ficuseptine, sores
Procedia PDF Downloads 5202961 Improvement of Wear Resistance of 356 Aluminum Alloy by High Energy Electron Beam Irradiation
Authors: M. Farnush
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This study is concerned with the microstructural analysis and improvement of wear resistance of 356 aluminum alloy by a high energy electron beam. Shock hardening on material by high energy electron beam improved wear resistance. Particularly, in the surface of material by shock hardening, the wear resistance was greatly enhanced to 29% higher than that of the 356 aluminum alloy substrate. These findings suggested that surface shock hardening using high energy electron beam irradiation was economical and useful for the development of surface shock hardening with improved wear resistance.Keywords: Al356 alloy, HEEB, wear resistance, frictional characteristics
Procedia PDF Downloads 3182960 The Synthesis of AgInS₂/SnS₂/RGO Heterojunctions with Enhanced Photocatalytic Degradation of Norfloxacin
Authors: Mingmei Zhang, Xinyong Li
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Novel AgInS2/SnS2/RGO (AISR) heterojunctions photocatalysts were synthesized by simple hydrothermal method. The morphology and composition of the fabricated AISR nanocomposites were investigated by field-emission scanning electron microscopy (SEM), X-ray diffraction (XRD), high resolution transmission electron microscopy (HRTEM) and X-ray photoelectron spectroscopy (XPS). Moreover, the as-prepared AISR photocatalysts exhibited excellent photocatalytic activities for the degradation of Norfloxacin (NOR), mainly due to its high optical absorption and separation efficiency of photogenerated electron-hole pairs, as evidenced by UV–vis diffusion reflection spectra (DRS) and Surface photovoltage (SPV) spectra. Furthermore, laser flash photolysis technique was conducted to test the lifetime of charge carriers of the fabricated nanocomposites. The interfacial charges transfer mechanism was also discussed.Keywords: AISR heterojunctions, electron-hole pairs, SPV spectra, charges transfer mechanism
Procedia PDF Downloads 1812959 Electron Impact Ionization Cross-Sections for e-C₅H₅N₅ Scattering
Authors: Manoj Kumar
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Ionization cross sections of molecules due to electron impact play an important role in chemical processes in various branches of applied physics, such as radiation chemistry, gas discharges, plasmas etching in semiconductors, planetary upper atmospheric physics, mass spectrometry, etc. In the present work, we have calculated the total ionization cross sections for Adenine (C₅H₅N₅), a biologically important molecule, by electron impact in the incident electron energy range from ionization threshold to 2 keV employing a well-known Jain-Khare semiempirical formulation based on Bethe and Möllor cross sections. In the non-availability of the experimental results, the present results are in good agreement qualitatively as well as quantitatively with available theoretical results. The present results drive our confidence for further investigation of complex bio-molecule with better accuracy. Notwithstanding, the present method can deduce reliable cross-sectional data for complex targets with adequate accuracy and may facilitate the acclimatization of calculated cross-sections into atomic molecular cross-section data sets for modeling codes and other applications.Keywords: electron impact ionization cross-sections, oscillator strength, jain-khare semiempirical approach
Procedia PDF Downloads 1112958 Synthesis and Characterization of Some Nano-Structured Metal Hexacyanoferrates Using Sapindus mukorossi, a Natural Surfactant
Authors: Uma Shanker, Vidhisha Jassal
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A novel green route was used to synthesize few metal hexacyanoferrates (FeHCF, NiHCF, CoHCF and CuHCF) nanoparticles using Sapindus mukorossias a natural surfactant and water as a solvent. The synthesized nanoparticles were characterized by Powder X-ray diffraction (PXRD), Scanning electron microscopy (SEM), Transmission electron microscopy (TEM), Fourier Transform Infrared Spectroscopy (FTIR) and Thermo gravimetric techniques. Trasmission electron microscopic images showed that synthesized MHCF nanoparticles exhibited cubic and spherical shapes with exceptionally small sizes ranging from 3nm - 186 nm.Keywords: metal hexacyanoferrates, natural surfactant, Sapindus mukorossias, nanoparticles
Procedia PDF Downloads 5272957 Theoretical and Experimental Electrostatic Potential around the M-Nitrophenol Compound
Authors: Drissi Mokhtaria, Chouaih Abdelkader, Fodil Hamzaoui
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Our work is about a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the M-Nitrophenol Molecule (m-NPH) kwon for its interesting physical characteristics. The molecular experimental results have been obtained from a high-resolution X-ray diffraction study. Theoretical investigations were performed under the Gaussian program using the Density Functional Theory at B3LYP level of theory at 6-31G*. The multipolar model of Hansen and Coppens was used for the experimental electron charge density distribution around the molecule, while we used the DFT methods for the theoretical calculations. The electron charge density obtained in both methods allowed us to find out the different molecular properties such us the electrostatic potential and the dipole moment which were finally subject to a comparison leading to an outcome of a good matching results obtained in both methods.Keywords: electron charge density, m-nitrophenol, nonlinear optical compound, electrostatic potential, optimized geometric
Procedia PDF Downloads 2682956 Electron-Ion Recombination for Photoionized and Collisionally Ionized Plasmas
Authors: Shahin A. Abdel-Naby, Asad T. Hassan
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Astrophysical plasma environments can be classified into collisionally ionized (CP) and photoionizedplasmas (PP). In the PP, ionization is caused by an external radiation field, while it is caused by electron collision in the CP. Accurate and reliable laboratory astrophysical data for electron-ion recombination is needed for plasma modeling for low and high-temperatures. Dielectronic recombination (DR) is the dominant recombination process for the CP for most of the ions. When a free electron is captured by an ion with simultaneous excitation of its core, a doubly-exited intermediate state may be formed. The doubly excited state relaxes either by electron emission (autoionization) or by radiative decay (photon emission). DR process takes place when the relaxation occurs to a bound state by a photon emission. DR calculations at low-temperatures are problematic and challenging since small uncertaintiesin the low-energy DR resonance positions can produce huge uncertainties in DR rate coefficients.DR rate coefficients for N²⁺ and O³⁺ ions are calculated using state-of-the-art multi-configurationBreit-Pauli atomic structure AUTOSTRUCTURE collisional package within the generalized collisional-radiative framework. Level-resolved calculations for RR and DR rate coefficients from the ground and metastable initial states are produced in an intermediate coupling scheme associated withn = 0 and n = 1 core-excitations. DR cross sections for these ions are convoluted with the experimental electron-cooler temperatures to produce DR rate coefficients. Good agreements are foundbetween these rate coefficients and theexperimental measurements performed at CRYRING heavy-ionstorage ring for both ions.Keywords: atomic data, atomic process, electron-ion collision, plasmas
Procedia PDF Downloads 952955 Spin-Dipole Excitations Produced On-Demand in the Fermi Sea
Authors: Mykhailo Moskalets, Pablo Burset, Benjamin Roussel, Christian Flindt
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The single-particle injection from the Andreev level and how such injection is simulated using a voltage pulse are discussed. Recently, high-speed quantum-coherent electron sources injecting one- to few-particle excitations into the Fermi sea have been experimentally realized. The main obstacle to using these excitations as flying qubits for quantum-information processing purposes is decoherence due to the long-range Coulomb interaction. An obvious way to get around this difficulty is to employ electrically neutral excitations. Here it is discussed how such excitations can be generated on-demand using the same injection principles as in existing electron sources. Namely, with the help of a voltage pulse of a certain shape applied to the Fermi sea or using a driven quantum dot with superconducting correlations. The advantage of the latter approach is the possibility of varying the electron-hole content in the excitation and the possibility of creating a charge-neutral but spin-dipole excitation.Keywords: Andreev level, on-demand, single-electron, spin-dipole
Procedia PDF Downloads 892954 Highly Conductive Polycrystalline Metallic Ring in a Magnetic Field
Authors: Isao Tomita
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Electrical conduction in a quasi-one-dimensional polycrystalline metallic ring with a long electron phase coherence length realized at low temperature is investigated. In this situation, the wave nature of electrons is important in the ring, where the electrical current I can be induced by a vector potential that arises from a static magnetic field applied perpendicularly to the ring’s area. It is shown that if the average grain size of the polycrystalline ring becomes large (or comparable to the Fermi wavelength), the electrical current I increases to ~I0, where I0 is a current in a disorder-free ring. The cause of this increasing effect is examined, and this takes place if the electron localization length in the polycrystalline potential increases with increasing grain size, which gives rise to coherent connection of tails of a localized electron wave function in the ring and thus provides highly coherent electrical conduction.Keywords: electrical conduction, electron phase coherence, polycrystalline metal, magnetic field
Procedia PDF Downloads 3882953 Theoretical and Experimental Electrostatic Parameters Determination of 4-Methyl-N-[(5- Nitrothiophen-2-Ylmethylidene)] Aniline Compound
Authors: N. Boukabcha, Y. Megrouss, N. Benhalima, S. Yahiaoui, A. Chouaih, F. Hamzaoui
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We present the electron density analysis of organic compound 4-methyl-N-[(5- nitrothiophen-2-ylmethylidene)] aniline with chemical formula C12H10N2O2S. Indeed, determining the electrostatic properties of nonlinear optical organic compounds requires knowledge of the distribution of the electron density with high precision. On the other hand, a structural analysis is performed. Two methods are used to obtain the structure, X-ray diffraction and theoretical calculation with density functional theory (DFT). The electron density study is performed using the Mopro program1503 based on the multipolar model of Hansen and Coppens. Electron density analysis allows determination of the value and orientation of the dipole moment. The net atomic charges, electrostatic potential and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. Crystallographic data: monoclinic system - space group P21 / n. Celle parameters: a = 4.7606 (4) Å, b = 22.415 (2) Å, c = 10.7008 (15) Å, β = 92.566 (13) 0, V = 1140.7 (2) Å3, Z = 4, R = 0.0034 for 2693 observed reflections.Keywords: electron density, dipole moment, electrostatic potential, DFT, Mopro
Procedia PDF Downloads 3132952 Origin of Hydrogen Bonding: Natural Bond Orbital Electron Donor-Acceptor Interactions
Authors: Mohamed Ayoub
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We perform computational investigation using density functional theory, B3LYP with aug-cc-pVTZ basis set followed by natural bond orbital analysis (NBO), which provides best single “natural Lewis structure” (NLS) representation of chosen wavefunction (Ψ) with natural resonance theory (NRT) to provide an analysis of molecular electron density in terms of resonance structures (RS) and weights (w). We selected for the study a wide range of gas phase dimers (B…HA), with hydrogen bond dissociation energies (ΔEB…H) that span more than two orders of magnitude. We demonstrate that charge transfer from a donor Lewis-type NBO (nB:) to an acceptor non-Lewis-type NBO (σHA*) is the primary cause for H-bonding not classical electrostatic (dipole-dipole or ionic). We provide a variety of structure, and spectroscopic descriptors to support the conclusion, such as IR frequency shift (ΔνHA), H-bond penetration distance (ΔRB..H), bond order (bB..H), charge-transfer (CTB→HA) and the corresponding donor-acceptor stabilization energy (ΔE(2)).Keywords: natural bond orbital, hydrogen bonding, electron donor, electron acceptor
Procedia PDF Downloads 4382951 Effect of Wetting Layer on the Energy Spectrum of One-Electron Non-Uniform Quantum Ring
Authors: F. A. Rodríguez-Prada, W Gutierrez, I. D. Mikhailov
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We study the spectral properties of one-electron non-uniform crater-shaped quantum dot whose thickness is increased linearly with different slopes in different radial directions between the central hole and the outer border and which is deposited over thin wetting layer in the presence of the external vertically directed magnetic field. We show that in the adiabatic limit, when the crater thickness is much smaller than its lateral dimension, the one-particle wave functions of the electron confined in such structure in the zero magnetic field case can be found exactly in an analytical form and they can be used subsequently as the base functions in framework of the exact diagonalization method to study the effect of the wetting layer and an external magnetic field applied along of the grown axis on energy levels of one-electron non-uniform quantum dot. It is shown that both the structural non-uniformity and the increase of the thickness of the wetting layer provide a quenching of the Aharonov-Bohm oscillations of the lower energy levels.Keywords: electronic properties, quantum rings, volcano shaped, wetting layer
Procedia PDF Downloads 3862950 A Computational Diagnostics for Dielectric Barrier Discharge Plasma
Authors: Zainab D. Abd Ali, Thamir H. Khalaf
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In this paper, the characteristics of electric discharge in gap between two (parallel-plate) dielectric plates are studies, the gap filled with Argon gas in atm pressure at ambient temperature, the thickness of gap typically less than 1 mm and dielectric may be up 10 cm in diameter. One of dielectric plates a sinusoidal voltage is applied with Rf frequency, the other plates is electrically grounded. The simulation in this work depending on Boltzmann equation solver in first few moments, fluid model and plasma chemistry, in one dimensional modeling. This modeling have insight into characteristics of Dielectric Barrier Discharge through studying properties of breakdown of gas, electric field, electric potential, and calculating electron density, mean electron energy, electron current density ,ion current density, total plasma current density. The investigation also include: 1. The influence of change in thickness of gap between two plates if we doubled or reduced gap to half. 2. The effect of thickness of dielectric plates. 3. The influence of change in type and properties of dielectric material (gass, silicon, Teflon).Keywords: computational diagnostics, Boltzmann equation, electric discharge, electron density
Procedia PDF Downloads 7772949 Numerical Simulation of the Effect of 1 Mev Electron Beam on the Performance of a Solar Cell of Type n+/p GaAs
Authors: Waleed Alsaidy, Mourad Mbarki
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In this work, it have investigated the effect of electron irradiation on the output characteristics of n+/p GaAs solar cell. The studied solar cell is exposed to an electron beam with kinetic energy of 1 MeV under AM0 illumination. In this work, it have used our own software to calculate the damage caused by these energetic particles. Indeed, these particles produce severe degradation on the performances of the solar cells. The aim of this work is to investigate the effect of electronic irradiation on the J(V) characteristics upon the fluence of particles φ (electron/cm2). Thereafter, we have evaluated the degradation of its performances such as the short circuit current J_sc, the open circuit voltage V_oc the efficiency η with respect to the fluence φ of electrons. it have shown that the variation of these parameters decrease linearly with the logarithm of the fluence φ, and their degradation begins from a threshold value φ_m. To validate our calculation, we have compared our results with other theoretical and experimental results available in the literature and we have found a good agreement between them.Keywords: solar cells, GaAs, short circuit current, open circuit voltage, fluence, degradation
Procedia PDF Downloads 222948 Effect of Electron Beam Irradiated Cottonseed Meal on Carcass and Blood Parameters of Broiler Chickens
Authors: Somayyeh Salari, Marziyeh Nayefi, Mohsen Sari, Mehdi Behgar
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This study was conducted to evaluate the effect of electron beam- irradiated cottonseed meal at a dose of 30 KGy on carcass characteristics and some blood parameters of broiler chicks. Various levels of cottonseed meal (CSM) (0, 12, and 24%, radiation and no radiation) were used with 5 dietary treatments, 4 replicates and 10 birds of each for 42 days in completely randomized design. At 42 d of age, two birds per pen were randomly selected for determination of carcass characteristics and blood parameters. Relative weights of liver, gastrointestinal tract (GI), pancreatic, gizzard and abdominal fat were increased with increasing levels of CSM in the diet (p<0/05). Glucose, cholesterol, HDL, triglyceride, and phosphorous concentrations increased and LDL concentration decreased as the dietary CSM levels increased (p<0/05). But radiation had not significant effect on blood parameters. Electron irradiation seems to be a good procedure to improve the nutritional quality of CSM but it seems higher dose of it was needed to improve blood parameters of chickens.Keywords: blood parameters, carcass characteristics, cottonseed meal, electron beam
Procedia PDF Downloads 4832947 Steady State Charge Transport in Quantum Dots: Nonequilibrium Green's Function (NEGF) vs. Single Electron Analysis
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
Procedia PDF Downloads 4712946 Radiation Stability of Pigment ZnO Modified by Nanopowders
Authors: Chundong Li, V. V. Neshchimenko, M. M. Mikhailov
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The effect of the modification of ZnO powders by ZrO2, Al2O3, TiO2, SiO2, CeO2 and Y2O3 nanoparticles with a concentration of 1-30 wt % is investigated by diffuse reflectance spectra within the wavelength range 200 to 2500 nm before and after 100 keV proton and electron irradiation. It has been established that the introduction of nanoparticles ZrO2, Al2O3 enhances the optical stability of the pigments under proton irradiation, but reduces it under electron irradiation. Modifying with TiO2, SiO2, CeO2, Y2O3 nanopowders leads to decrease radiation stability in both types of irradiation. Samples modified by 5 wt. % of ZrO2 nanoparticles have the highest stability of optical properties after proton exposure. The degradation of optical properties under electron irradiation is not high for this concentration of nanoparticles. A decrease in the absorption of pigments modified with nanoparticles proton exposure is determined by a decrease in the intensity of bands located in the UV and visible regions. After electron exposure the absorption bands have in the whole spectrum range.Keywords: irradiation, nanopowders, radiation stability, zinc oxide
Procedia PDF Downloads 4252945 Electrochemical Radiofrequency Scanning Tunneling Microscopy Measurements for Fingerprinting Single Electron Transfer Processes
Authors: Abhishek Kumar, Mohamed Awadein, Georg Gramse, Luyang Song, He Sun, Wolfgang Schofberger, Stefan Müllegger
Abstract:
Electron transfer is a crucial part of chemical reactions which drive everyday processes. With the help of an electro-chemical radio frequency scanning tunneling microscopy (EC-RF-STM) setup, we are observing single electron mediated oxidation-reduction processes in molecules like ferrocene and transition metal corroles. Combining the techniques of scanning microwave microscopy and cyclic voltammetry allows us to monitor such processes with attoampere sensitivity. A systematic study of such phenomena would be critical to understanding the nano-scale behavior of catalysts, molecular sensors, and batteries relevant to the development of novel material and energy applications.Keywords: radiofrequency, STM, cyclic voltammetry, ferrocene
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