• Title/Summary/Keyword: Charge Calculation

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Effect of Transition Metal Dopant on Electronic State and Chemical Bonding of MnO2 (MnO2의 전자상태 및 화학결합에 미치는 천이금속 첨가의 효과)

  • 이동윤;김봉서;송재성;김양수
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.17 no.7
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    • pp.691-696
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    • 2004
  • The electronic state and chemical bonding of $\beta$-MnO$_2$ with transition metal dopants were theoretically investigated by DV-X$_{\alpha}$ (the discrete variational X$_{\alpha}$) method, which is a sort of the first principles molecular orbital method using the Hartree-Fock-Slater approximation. The calculations were performed with a $_Mn_{14}$ MO$_{56}$ )$^{-52}$ (M = transition metals) cluster model. The electron energy level, the density of states (DOS), the overlap population, the charge density distribution, and the net charges, were calculated. The energy level diagram of MnO$_2$ shows the different band structure and electron occupancy between the up spin states and down spin states. The dopant levels decrease between the conduction band and the valence band with the increase of the atomic number of dopants. The covalency of chemical bonding was shown to increase and ionicity decreased in increasing the atomic number of dopants. Calculated results were discussed on the basis of the interaction between transition metal 3d and oxygen 2p orbital. In conclusion it is expected that when the transition metals are added to MnO$_2$ the band gap decreases and the electronic conductivity increases with the increase of the atomic number of dopants. the atomic number of dopants.

A Simulation of Advanced Multi-dimensional Isotachophoretic Protein Separation for Optimal Lab-on-a-chip Design (최적화된 Lab-on-a-chip 설계를 위한 향상된 다차원 프로틴 등속영동 시뮬레이션)

  • Cho, Mi-Gyung
    • Journal of the Korea Institute of Information and Communication Engineering
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    • v.13 no.7
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    • pp.1475-1482
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    • 2009
  • In this paper, a computer simulation is developed for isotachophoretic protein separation in a serpentine micro channel for optimal lab on a chip design using 2D Finite Element Method. This 2D ITP model is composed of 5 components such as hydrochloric acid as Leader, caproic acid as terminator, acetic acid and benzoic acid as two proteins, and histindine as background electrolyte. The computer model is based on mass conservation equation for 5 components, charge conservation equation for electric potential, and electro neutrality condition for pH calculation. For the validation of the 2D spatial ITP model, the results are compared with the Simul5 developed by Bohuslav Gas Group. The simulation results are in a good agreement in a ID planar channel. This proves the precision of our model. The 2Dproteinseparation is conducted in a 2D curved channel for Lab on a chip design and dispersions of proteins are revealed during the electrophoretic process in a curved shape.

First-Principles Study on the Magnetism and Electronic Structure of Fe Nanostripes (나노 구조 철띠의 자성과 전자구조에 대한 제일원리 연구)

  • Byun, Y.;Lee, J.I.
    • Journal of the Korean Magnetics Society
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    • v.16 no.5
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    • pp.229-233
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    • 2006
  • We investigated the magnetic properties of Fe nanostripes by using the all electron full-potenial linearized augmented plane-wave (FLAPW) energy band method within the generalized gradient approximation (GGA). The magnetic moments of the Fe atoms in the edge Fe chains of the stripes composed of three, five, and seven chains have saturated values of 2.97 or 2.98 ${\mu}_B$, and the values of the center chains are 2.82 ${\mu}_B$ which is similar to that of 2D square lattice. The charge and spin density contour plots showed that the flat distribution in the edge region of the stripes, and it is due to the spilled out p-electrons from the atoms in the edge line. The calculated density of states for the edge atoms in the stripes with seven Fe chains showed that the narrowed width compared to that of center atoms due to the band narrowing effect at the edge.

Implementation and Performance Evaluation of PCI express on Xilinx FPGA (Xilinx FPGA용 PCI express 구현 및 성능 분석)

  • Lee, Jin
    • Journal of the Korea Institute of Information and Communication Engineering
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    • v.22 no.12
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    • pp.1667-1674
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    • 2018
  • Recently, speeding up real time calculation using the specialized hardware accelerator is often used in the various engineering and science area, and the accelerators are required to include PCI express interconnection between FPGA and a host computer. The implementation of the high speed PCIe for the multi-giga bytes per second transmission is one of the most difficult issue in the development of the accelerators. There are several commercialized IP solutions and research results in the literature, but these solutions are required extra cost and design period to analyze the detailed implementation method. For the hardware accelerator on Xilinx FPGA, utilizing Xilinx's XDMA PCIe IP, which is provided without extra charge, can be the best solution in terms of the development period and cost. Consequently, this paper presents the evaluation system on Zynq-7000 FPGA and Windows 10 host computer, and analyze the performance of the PCIe IP with various configuration parameters.

Mobile Payment and Operation System for the Local Area Festival (지역 기반 문화축제를 위한 모바일 결제 및 운영 시스템)

  • Park, Kiung;Lee, Jae-Won
    • The Journal of the Korea Contents Association
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    • v.19 no.9
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    • pp.402-410
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    • 2019
  • Local area festivals have grown on a scale for the past 20 years, but have suffered ups and downs. Through the trial and error of the festival operation, problems such as prediction of the number of visitors, planning of event scale, calculation and expansion of sales volume, and management of various participants in the duration were highlighted. To solve, this study designed and developed a mobile payment system and festival operation management system for local scale festivals as a platform operating system of web and app combined. The results of this study presents four basic functions. It includes ticketing management, attendance identification and entrance control, charge of festival currency and use of payments, real-time provision and management of related information, and performance reporting for each role. It was applied to local festivals in practice as to enable local shop owners to participate in advertisements or sponsorships and confirmed their contribution to local commercial market and the revitalization of festivals through this system.

Study on the Calculation of the Blast Pressure of Vapor Cloud Explosions by Analyzing Plant Explosion Cases (플랜트 폭발 사례 분석을 통한 증기운 폭발의 폭압 산정법 연구)

  • Lee, Seung-Hoon;Kim, Han-Soo
    • Journal of the Computational Structural Engineering Institute of Korea
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    • v.34 no.1
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    • pp.1-8
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    • 2021
  • Vapor cloud explosions show different characteristics from that caused by ordinary TNT explosives and their loading effect is similar to pressure waves. Typical methods used for blast pressure calculations are the TNT-equivalent method and multi-energy method. The TNT-equivalent method is based on shock waves, similar to a detonation phenomenon, and multi-energy method is based on pressure waves, similar to a deflagration phenomenon. This study was conducted to derive an appropriate blast pressure by applying various plant explosion cases. SDOF analysis and nonlinear dynamic analysis were performed to compare the degree of deformation and damage of the selected structural members for the explosion cases. The results indicated that the multi-energy method was more exact than the TNT-equivalent method in predicting the blast pressure of vapor cloud explosions. The blast pressure of vapor cloud explosion in plants can be more accurately calculated by assuming the charge strength of multi-energy method as 7 or 8.

A Study on the Efficiency of Large-Scale Classes through Small Group Cooperative Learning (소그룹 협동학습을 통한 대단위 수업의 효율성 연구)

  • Chang-Hwan Sung
    • The Journal of the Convergence on Culture Technology
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    • v.9 no.5
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    • pp.431-441
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    • 2023
  • In a good class, the elements that make up the class are organically related as a system. The goal of the class is to foster the ability of students to fully understand the educational content of the subject and then apply it to their professional areas. Therefore, for ideal classes, it is necessary to design students to acquire the necessary theories and apply them practically. The question We always ask ourselves during lectures is how to effectively give large-scale lectures for students. This is also the concern of all professors in charge of large-scale lectures opened across various major fields. Now is the time to find ways to effectively give lectures on a large scale. We studied how it is most effective to design and implement various factors such as lectures, presentation and group organization, assignment, group presentation, professor's group presentation guidance, lecture materials posting, questions and answers, group presentation feedback, final report writing, and grade calculation.

Effect of Force-field Types on the Proton Diffusivity Calculation in Molecular Dynamics (MD) Simulation (분자동역학 전산모사에서 force-field의 종류가 수소이온 확산도 계산에 미치는 영향)

  • Lee, Ji Hyun;Park, Chi Hoon
    • Membrane Journal
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    • v.27 no.4
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    • pp.358-366
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    • 2017
  • The most important factor in the performances of polymer electrolyte membranes for fuel cells is how fast hydrogen ions can be transported along the water channel formed inside the electrolyte membrane. Since the morphology of the water channel and the diffusivity of the protons are very important factors for the proton transport behavior, various molecular dynamics simulation studies are being carried out to clarify this. The force-field is an important variable parameterizing the movement and interaction of each atom in molecular dynamics simulation. In this study, proton diffusivities of the 3D models of polymer electrolyte membranes were calculated in order to analyze the effects of various types of force-fields on the molecular simulation. It has been found that the charge value determining the non-bonding interaction plays a very important role in the formation of the water channel morphology, and the COMPASS force-field can calculate the accurate proton diffusion behavior. Accordingly, for molecular dynamics simulation of polymer electrolyte membranes, the proper selection of the force-field is very important due to its great effect on the proton diffusion as well as the final molecular structure.

Structural Evolution on Ag/Si(111) Ag/Si(111)√3X√3 with Adatom Coverage (흡착원자의 덮임율에 따른 Ag/Si(111)√3X√3의 구조 변화)

  • Jeong, Ho-Jin;Jeong, Suk-Min
    • Journal of the Korean Vacuum Society
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    • v.17 no.5
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    • pp.387-393
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    • 2008
  • Using a first-principles total-energy method, we investigate structural and energy changes on Ag/Si(111)$\sqrt{3}{\times}\sqrt{3}$($\sqrt{3}-Ag$ hereafter) as the number of the additional Ag adatoms increases. The Ag coverage varies from 0.02 to 0.14 ML. Most Ag adatoms occupy the ST site, which is the center of small triangles of the substrate Ag layer that is composed of small and large triangles. One of the interesting adsorption features is that the adatoms immerse below the substrate layer. The total energy calculations show that the clusters become the most stable when the number of Ag atoms is three. This three-Ag cluster becomes the building block of the $\sqrt{21}{\times}\sqrt{21}$ phase that shows a large surface conductivity. The simulated STM images show that the adatoms look dark in filled-state images while bright in empty-state images. This suggests that the adatoms donate their charge to the substrate. The simulated STM images agree well with the experimental images.

A Study on CDM Possibility Assessment of Transport Sector (교통부문 청정개발체제(CDM) 사업화 가능성 평가)

  • Park, Jin Young;Kim, DongJun;Oh, Seung Hwoon
    • KSCE Journal of Civil and Environmental Engineering Research
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    • v.31 no.2D
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    • pp.175-184
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    • 2011
  • Transport sector takes charge of about 20 percent of energy consumption and GHG(Green House Gas) emission in Korea. One of the efficient strategy of reducing GHG is introducing CDM(Clean Development Mechanism), which is one of GHG reduction systems in Kyoto Protocol. Nowadays many tries have done to regist transport policies as CDM in transport sector, however, a lot of things should be investigated to regist CDM in advance. The aim of this paper is assessment of CDM possibility in transport sector. First of all, we review steps and criteria to CDM registration, and select 4 CDM possibility assessment index in transport sector: as follows additionality, methodology, emission calculation, and monitoring. Also, we analyze registed projects and methodologies in transport sector. To assess CDM possibility in transport sector, quantitative and qualitative assessments are carried out in this study. 18 transport policies are categorized as 4 groups and possibility of 18 transport policies are examined. Several policies can reduce GHG, however, they are not fit to regist as a CDM. On the contrary many transport policies have possibility to regist. In addition, we have done questionnaire survey, 'fuel change' policies have high possibility to CDM. However transport policies related to haman activity, like as TOD, have lower possibility. As a result, we can find that enough CDM possibility assessment should be carried out before CDM registration in transport sector.