• Title/Summary/Keyword: First-principle calculation

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A Study on the Use of the Lunar Principle of MULDAE as a Predictor of Tidal Phenomenon (물때의 실용화에 관한 연구)

  • 박청정
    • Journal of the Korean Institute of Navigation
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    • v.9 no.1
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    • pp.41-81
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    • 1985
  • Tidal phenomenon can be utilized by the wise and cautious mariner to safely perform his duties as pilot and navigator. It can be either a help or hindrance to the mariner. The principle of MULDAE which expresses the determination of the state of the tide based upon knowledge of the lunar date and it has been used in Korea since ancient times. The folk method of calculation was essentially based on an unsystematic division of the lunar month, traditionally using the numbers 7 or 8. As the lunar cycle is complete in 15 days the tidal cycle should also correspondence closely to the lunar date. This paper represents the first scientific attempt to systematically investigate this unique traditional method of tidal calculation and contains a comparison of the MULDAE and ordinary (solar based) tide calculation methods. MULDAE was compared with the standard tide table for standard and island ports in Korea from 1982 to 1985. This study concluded that MULDAE was indeed an accurate adn reliable predictor of tidal activity. Furthermore, the number 6 was found to be the correct divisor upon which to base MULDAE calculations Also a formula expressing MULDAE as a function was discovered. This research show that MULDAE can be applied nationwide and is a reliable and easy way to predict tides based upon mean figures for certain ports and island A calender showing MULDAE is presented here for the first time. A clear relationship between the MULDAE method of calculating tides and the use of ordinary tide tables is proven.

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First-principles Predictions of Structures and Piezoelectric Properties of PbTiO3 Single Crystal

  • Kim, Min Chan;Lee, Sang Goo;Joh, Cheeyoung;Seo, Hee Seon
    • Transactions on Electrical and Electronic Materials
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    • v.17 no.1
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    • pp.29-32
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    • 2016
  • Using the various exchange-correlation functionals, such as LDA, GGA-PBE, GGA-PBEsol and GGA-AM05 functionals, first principle studies were conducted to determine the structures of paraelectric and ferroelectric PbTiO3. Based on the structures determined by the various functionals, the piezoelectric properties of PbTiO3 are predicted under the density-functional perturbation theory (DFPT). The present prediction with the various GGA functionals are closer to the experimental findings compared to the LDA values. The present DFT calculations using the GGA-PBEsol functional estimate the experimental data more reasonably than the conventional LDA and GGA fucntionals. The GGA-AM05 functional also predicts the experimental data as well as the GGA-PBEsol. The piezoelectric tensor calculated with PBEsol is relatively insensitive to pressure.

Essay on the Calculation of Appropriate Working Environment Measurement Fees (적정 작업환경측정수수료 산정을 위한 소고)

  • Park, Ji-Yeon
    • Journal of Korean Society of Occupational and Environmental Hygiene
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    • v.31 no.3
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    • pp.274-285
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    • 2021
  • Objectives: The question of whether the level of fees paid to working environment measurement agencies is appropriate has long been a matter of concern to the government. In addition, measurement institutions express dissatisfaction with their level of compensation, which has a great influence on the evaluation of a subject's policy. This study is intended to find a way to appropriately calculate working environment measurement fees. Methods: We looked at the principle of fee determination as a basic theory of fee calculation used in fee calculation, the legal and academic aspects of the general method of fee calculation, and government cost calculation standards. Furthermore, we reviewed the research methods applied so far to derive a method of calculating fees appropriate for this environment. Results: The working environment measurement environment is different from other commission calculation environments. The other environment is to appropriately calculate the service price provided by a monopoly public enterprise, while the situation is to appropriately calculate the fees provided by competitive private enterprises. Therefore, the service delivery environment and the delivery entity are different. In this case, the appropriate method of calculating service fees would be competitive pricing. There have also been many problems under the method of calculation by service cost. Conclusions: First, the working environment measurement fee requires an accounting correction of endogenous variables. Second, the theory of calculating fees appropriate for this situation is appropriate for competitive pricing that applies to private competitors. Third, the government should make efforts to make the service supply market a fully competitive market while ensuring that the service fee level is determined at the marginal cost level. Fourth, economically, research on marginal cost levels is needed.

Material Design Using Multi-physics Simulation: Theory and Methodology (다중물리 전산모사를 이용한 물성 최적화 이론 및 시뮬레이션)

  • Hyun, Sangil
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.27 no.12
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    • pp.767-775
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    • 2014
  • New material design has obtained tremendous attention in material science community as the performance of new materials, especially in nano length scale, could be greatly improved to applied in modern industry. In certain conditions limiting experimental synthesis of these new materials, new approach by computer simulation has been proposed to be applied, being able to save time and cost. Recent development of computer systems with high speed, large memory, and parallel algorithms enables to analyze individual atoms using first principle calculation to predict quantum phenomena. Beyond the quantum level calculations, mesoscopic scale and continuum limit can be addressed either individually or together as a multi-scale approach. In this article, we introduced current endeavors on material design using analytical theory and computer simulations in multi-length scales and on multi-physical properties. Some of the physical phenomena was shown to be interconnected via a cross-link rule called 'cross-property relation'. It is suggested that the computer simulation approach by multi-physics analysis can be efficiently applied to design new materials for multi-functional characteristics.

First-Principle Calculation Study of Cu Adsorption on X-doped (X=Ru, P, Si) 𝛾-Al2O3 (X-doped (X=Ru, P, Si) 𝛾-Al2O3 상의 Cu 흡착 제일원리 계산 연구)

  • LEE, EUNHYE;JI, HYUNJIN;CHOI, EUNYEONG;LEE, JUNGHUN;CHO, JANGHYEON
    • Transactions of the Korean hydrogen and new energy society
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    • v.33 no.1
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    • pp.105-112
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    • 2022
  • Copper (Cu)-based catalysts have been widely used in a methanol steam reforming (MSR) reaction for hydrogen production for air-independent propulsion (AIP) applications and their good catalytic activities have attracted much attention. However, the agglomeration of the catalytic active site Cu causes deteriorating the catalytic performance and suppression of Cu agglomeration is a crucial issue in the AIP applications that the MSR system is typically operated at 250-300℃ for a long time. R. Sakai et al. recently showed a computational study on the anchoring effect that reduces an agglomeration of active sites by doping in a supporter. In order to present the anchoring effect on 𝛾-Al2O3 supported Cu-based catalysts, in this study, the adsorption energies of Cu on X-doped (X=ruthenium, phosphorus, silicon) 𝛾-Al2O3 were calculated and Cu adsorption energy decreased due to a change of the electronic structure originated from doping, thereby proving the anchoring effect.

First principle calculation study for structure of lithium-graphene compound

  • Choi, Changgyu;Cha, Janghwan
    • Proceeding of EDISON Challenge
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    • 2014.03a
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    • pp.508-510
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    • 2014
  • We have calculated binding energies between bilayer graphene and lithium atom for the application of cathode of lithium-ion batteries. In this study, it isfound that $LiC_8$ structure is the most stable structure among various lithium-graphene compound structure.

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