• Title/Summary/Keyword: quantum calculation

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Calculation of Low-Energy Reactor Neutrino Spectra for Reactor Neutrino Experiments

  • Riyana, Eka Sapta;Suda, Shoya;Ishibashi, Kenji;Matsuura, Hideaki;Katakura, Jun-ichi
    • Journal of Radiation Protection and Research
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    • v.41 no.2
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    • pp.155-159
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    • 2016
  • Background: Nuclear reactors produce a great number of antielectron neutrinos mainly from beta-decay chains of fission products. Such neutrinos have energies mostly in MeV range. We are interested in neutrinos in a region of keV, since they may take part in special weak interactions. We calculate reactor antineutrino spectra especially in the low energy region. In this work we present neutrino spectrum from a typical pressurized water reactor (PWR) reactor core. Materials and Methods: To calculate neutrino spectra, we need information about all generated nuclides that emit neutrinos. They are mainly fission fragments, reaction products and trans-uranium nuclides that undergo negative beta decay. Information in relation to trans-uranium nuclide compositions and its evolution in time (burn-up process) were provided by a reactor code MVP-BURN. We used typical PWR parameter input for MVP-BURN code and assumed the reactor to be operated continuously for 1 year (12 months) in a steady thermal power (3.4 GWth). The PWR has three fuel compositions of 2.0, 3.5 and 4.1 wt% $^{235}U$ contents. For preliminary calculation we adopted a standard burn-up chain model provided by MVP-BURN. The chain model treated 21 heavy nuclides and 50 fission products. The MVB-BURN code utilized JENDL 3.3 as nuclear data library. Results and Discussion: We confirm that the antielectron neutrino flux in the low energy region increases with burn-up of nuclear fuel. The antielectron-neutrino spectrum in low energy region is influenced by beta emitter nuclides with low Q value in beta decay (e.g. $^{241}Pu$) which is influenced by burp-up level: Low energy antielectron-neutrino spectra or emission rates increase when beta emitters with low Q value in beta decay accumulate Conclusion: Our result shows the flux of low energy reactor neutrinos increases with burn-up of nuclear fuel.

Quantum Mechanical Studies for Proton Transfer in HOCl + HCl and H2O + ClONO2 on Water Clusters

  • Kim, Yong-Ho;Park, Chea-Yong;Kim, Kyung-Hyun
    • Bulletin of the Korean Chemical Society
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    • v.26 no.12
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    • pp.1953-1961
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    • 2005
  • We have performed high-level quantum mechanical calculation for multiple proton transfer in HOCl + HCl and $H_2O$ + $ClONO_2$ on water clusters, which can be used as a model of the reactions on ice surface in stratospheric clouds. Multiple proton transfer on ice surface plays crucial role in these reactions. The structures of the clusters with 0-3 water molecules and the transition state structures for the multiple proton transfer have been calculated. The energies and barrier heights of the proton transfer were calculated at various levels of theory including multi-coefficient correlated quantum mechanical methods (MCCM) that have recently been developed. The transition state structures and the predicted reaction mechanism depend very much on the level of theory. In particular, the HF level can not correctly predict the TS structure and barrier heights, so the electron correlation should be considered appropriately.

Oscillator Strength of Normal-incidence Intersubband Absorption in Conduction Bands of Si and Ge Quantum Wells Using Polarization

  • Lee, Chanho
    • Journal of Electrical Engineering and information Science
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    • v.3 no.1
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    • pp.80-85
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    • 1998
  • A theoretical calculation and an optical measurement method of normal-incidence absorption are proposed. By using a waveguide structure, optical interference and the problem of low level signal can be avoided in the measurement of normal-incidence absorption. The oscillator strength of intersubband absorption for a waveguide structure is calculated in Si(001), Si(110), and Ge(001) quantum wells. The polarization angle dependence of the measured and the calculated absorption strength can be obtained with the same waveguide structure, and be compared after normalization. The normal-incidence absorption in Si(110) and Ge(001) quantum wells is shown theoretically, and can be observed in the optical measurement using waveguide structures at the polarization angle of 90$^{\circ}$.

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Optical Determination of the Heavy-hole Effective Mass of (in, Ga)As/GaAs Quantum Wells

  • Lee, Kyu-Seok;Lee, El-Hang
    • ETRI Journal
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    • v.17 no.4
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    • pp.13-24
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    • 1996
  • We determine the reduced mass of heavy-hole exciton and the heavy-hole in-plane mass for a series of (In, Ga)As/GaAs strained layer quantum wells using the magnetolu-minescence measurements of the exciton ground state and the modified perturbation approach. In the theoretical calculation of the magnetoexciton ground state, the exciton reduced mass is considered as an adjustable parameter, and two variation parameters are used in the unperturbed wave function which is expressed in terms of subband wave functions in the growth axis and the product of two-dimensional hydrogen and oscillator like wave functions for the in-plane component. We take into account the energy dependence of transverse and in-plane electron masses in the twoband effective mass approximation. The electron effective mass decreases as either quantum-well width or indium composition increases, and so does the heavy-hole in-plane mass down to the value at the decoupling limit ($m_{hh,\;{\rho}}=0.11m_0$).

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Electrooptic Response of Reflective Liquid Crystal Cell

  • Lee, Geon-Joon;C. H. Oh;Lee, Y. P.;T. K. Lim
    • Journal of the Korean Vacuum Society
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    • v.12 no.S1
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    • pp.33-35
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    • 2003
  • The electrooptic properties of the reflected light in a reflective mode, $45^{\circ}C$twisted nematic liquid crystal (TNLC) cell were investigated in the voltage regions near and away from the Freedericksz transition threshold. The measured reflectivity away from the threshold voltage ($V_th$) could not be described by the model which assurnes a constant tilt angle as well as a linearized distribution of twist angle across the cell, although the data are well fitted near $V_th$. We found that in the voltage region away from $V_th$, the model considering the distributions of the tilt angle and the twist angle should be applied for the calculation of the reflectivity. The director-axis distributions were obtained from the numerical integration of the Euler-Lagrange equation.

Quantum Mechanical Calculation of Two-Dimensional Electron Gas Density in AlGaAs/GaAs/AlGaAs Double-Heterojunction HEMT Structures (AlGaAs/GaAs/AlGaAs 이중 이종집합 HEMT 구조에서의 2차원 전자개스 농도의 양자역학적 계산)

  • 윤경식;이정일;강광남
    • Journal of the Korean Institute of Telematics and Electronics A
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    • v.29A no.3
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    • pp.59-65
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    • 1992
  • In this paper, the Numerov method is applied to solve the Schroedinger equation for $Al_{0.3}Ga_{0.7}AS/GaAs/Al_{0.3}Ga_{0.7}As$ double-heterojunction HEMT structures. The 3 subband energy levels, corresponding wave functions, 2-dimensional electron gas density, and conduction band edge profile are calculated from a self-consistent iterative solution of the Schroedinger equation and the Poisson equation. In addition, 2-dimensional electron gas densities in a quantum well of double heterostructure are calculated as a function of applied gate voltage. The density in the double heterojunction quantum well is increased to about more than 90%, however, the transconductance of the double heterostructure HEMT is not improved compared to that of the single heterostructure HEMT. Thus, double-heterojunction structures are expected to be suitable to increase the current capability in a HEMT device or a power HEMT structure.

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A REVIEW OF HELIUM GAS TURBINE TECHNOLOGY FOR HIGH-TEMPERATURE GAS-COOLED REACTORS

  • No, Hee-Cheon;Kim, Ji-Hwan;Kim, Hyeun-Min
    • Nuclear Engineering and Technology
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    • v.39 no.1
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    • pp.21-30
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    • 2007
  • Current high-temperature gas-cooled reactors (HTGRs) are based on a closed Brayton cycle with helium gas as the working fluid. Thermodynamic performance of the axial-flow helium gas turbines is of critical concern as it considerably affects the overall cycle efficiency. Helium gas turbines pose some design challenges compared to steam or air turbomachinery because of the physical properties of helium and the uniqueness of the operating conditions at high pressure with low pressure ratio. This report present a review of the helium Brayton cycle experiences in Germany and in Japan. The design and availability of helium gas turbines for HTGR are also presented in this study. We have developed a new throughflow calculation code to calculate the design-point performance of helium gas turbines. Use of the method has been illustrated by applying it to the GTHTR300 reference.

An Approximate Calculation Model for Electromagnetic Devices Based on a User-Defined Interpolating Function

  • Ye, Xuerong;Deng, Jie;Wang, Yingqi;Zhai, Guofu
    • Journal of Magnetics
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    • v.19 no.4
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    • pp.378-384
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    • 2014
  • Optimization design and robust design are significant measures for improving the performance and reliability of electromagnetic devices (EMDs, specifically refer to relays, contactors in this paper). However, the implementation of the above-mentioned design requires substantial calculation; consequently, on the premise of guaranteeing precision, how to improve the calculation speed is a problem that needs to be solved. This paper proposes a new method for establishing an approximate model for the EMD. It builds a relationship between the input and output of the EMD with different coil voltages and air gaps, by using a user-defined interpolating function. The coefficient of the fitting function is determined based on a quantum particle swarm optimization (QPSO) method. The effectiveness of the method proposed in this paper is verified by the electromagnetic force calculation results of an electromagnetic relay with permanent magnet.

Molecular Modeling and its Experimental Verification for the Catalytic Mechanism of Candida antarctica Lipase B

  • Kwon, Cheong-Hoon;Shin, Dae-Young;Lee, Jong-Ho;Kim, Seung-Wook;Kang, Jeong-Won
    • Journal of Microbiology and Biotechnology
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    • v.17 no.7
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    • pp.1098-1105
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    • 2007
  • Quantum mechanical and molecular dynamics simulation analysis has been performed on the model system for CALB (Candida antarctica lipase B) with esters to study the reaction mechanism and conformational preference of catalytic hydrolysis and the esterification reaction. Using quantum mechanical analysis, the ping-pong bi-bi mechanism was applied and energies and 3-dimensional binding configurations of the whole reaction pathways were calculated. Further molecular dynamics simulation analysis was performed on the basis of the transition state obtained from quantum mechanical study to observe the effect of structures of the substrates. Calculation results using substrates of different chain length and chiral configurations were compared for conformational preference. The calculated results showed very small influence on chain length, whereas chiral conformation showed big differences. Calculated results from molecular modeling studies have been compared qualitatively with the experimental data using racemic mixtures of (${\pm}$)-cis-4-acetamido-cyclopent-2-ene-1-ethyl acetate as substrates.

High resolution size characterization of particulate contaminants for radioactive metal waste treatment

  • Lee, Min-Ho;Yang, Wonseok;Chae, Nakkyu;Choi, Sungyeol
    • Nuclear Engineering and Technology
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    • v.53 no.7
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    • pp.2277-2288
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    • 2021
  • To regulate the safety protocols in nuclear facilities, radioactive aerosols have been extensively researched to understand their health impacts. However, most measured particle-size distributions remain at low resolutions, with the particle sizes ranging from nanometer to micrometer. This study combines the high-resolution detection of 500 size classes, ranging from 6 nm to 10 ㎛, for aerodynamic diameter distributions, with a regional lung deposition calculation. We applied the new approach to characterize particle-size distributions of aerosols generated during the plasma arc cutting of simulated non-radioactive steel alloy wastes. The high-resolution measured data were used to calculate the deposition ratios of the aerosols in different lung regions. The deposition ratios in the alveolar sacs contained the dominant particle sizes ranging from 0.01 to 0.1 ㎛. We determined the distribution of various metals using different vapor pressures of the alloying components and analyzed the uncertainties of lung deposition calculations using the low-resolution aerodynamic diameter data simultaneously. In high-resolution data, the changes in aerosols that can penetrate the blood system were better captured, correcting their potential risks by a maximum of 42%. The combined calculations can aid the enhancement of high-resolution measuring equipment to effectively manage radiation safety in nuclear facilities.