• Nuclear Engineering and Technology
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• 제52권11호
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• pp.2543-2551
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• 2020

Calculations of chemical equilibrium for multicomponent aqueous systems of the HyBRID dissolution of magnetite were performed by using the HSC Chemistry. They were done by using a Pitzer-based aqueous solution model with the recipe of raw materials in experiments conducted at KAERI. The change in the amounts of species and ions and the pH values of the solution at equilibrium was observed as functions of temperature and raw amount of CuSO₄. Precipitation of Cu₂O occurred at a large amount of CuSO₄ added to the solution, while no precipitation of Cu(OH)₂ was found at any amounts of CuSO₄. The E-pH diagrams for Cu were constructed at various Cu concentrations to provide the effect of the Cu concentration on the pH values at boundaries where the coexistence of Cu⁺ ion and Cu₂O solid occurred. To prevent Cu⁺ ions from being precipitated to Cu₂O, the raw amount of CuSO₄ should be adjusted so that the pH value of the solution from the equilibrium calculation is less than that from the E-pH diagram. We provided guidelines for the raw amount of CuSO₄ and the pH value of the solution, which prevent the formation of Cu₂O precipitates in the HyBRID dissolution experiments for magnetite.

• Nuclear Engineering and Technology
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• 제38권8호
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• pp.803-808
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• 2006

The neutron induced nuclear cross section data for Ir-191 and Ir-193 were calculated and evaluated from unresolved resonance energy to 20MeV. The energy-dependent optical model potential parameters were determined based on the experimental data and applied up to 20MeV. A spherical optical model, a statistical model in an equilibrium energy region, and a multistep direct and multistep compound model in a pre-equilibrium energy region were used in the calculations. The direct capture model enhanced the fast neutron capture in the pre-equilibrium energy. The theoretically calculated cross sections were compared with the experimental data and the evaluated files. The calculations were found to be in good agreement with the experiment data. The evaluated cross section results were compiled with the ENDF-6 format. The fast energy results will be merged with the resonance parts to create a full evaluation library. The improvement of the neutron-induced cross section data will contribute to an increase in the efficiency of the production of Ir-192 as a radiation source.

• 한국전산구조공학회논문집
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• 제22권4호
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• pp.331-334
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• 2009

본 논문에서는 원자적 계산(atomistic calculation)을 위한 해석적 모델로 surface relaxation model을 제시한다. 기존의 분자정역학(molecular statics)이 모든 원자의 위치를 자유도로 선정하여 사용하는데 반하여, 이 모델은 면내방향에 해당하는 두 개의 자유도로 나노박막의 원자 위치를 기술하는 매우 간단한 방법이다. 본 연구에서는 surface relaxation model을 이용하여 표면응력(surface stress)과 표면강성계수(surface stiffness tensor)와 같은 표면인자(surface parameter)의 계산을 수행하고, surface stress model을 이용하여 평형상태에서의 원자의 위치정보를 계산한다. 그리고 surface relaxation model을 검증하기 위하여 분자동역학 전산모사(molecular dynamics simulation)의 수치 결과가 제시되며, 본 연구에서 계산한 equilibrium strain과 비교 검증한다.

• 천문학논총
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• 제1권1호
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• pp.1-8
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• 1984

Under the context of Stein's linear theory of stellar models, the luminosity-effective temperature relationship is derived for contracting pre-main sequence stars which are losing mass, according to the empirical formula, given by Reimers (1975). The effects of mass loss on their evolution are investigated by calculating evolutionary tracks of 1. $1.5M_{\odot}$, $5M_{\odot}$, and $10M_{\odot}$, stars. Our calculations reveal that the effects of mass loss show up in the radiative equilibrium stage of the evolution. It is found that an increase of mass loss rate leads to delay the onset of radiative equilibrium, thus resulting in under-luminous main sequence stars. It is also noted that the mass loss prolongs the pre-main sequence life time. Detailed results of the calculations are discussed.

• Journal of Electrical Engineering and Technology
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• 제8권6호
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• pp.1365-1370
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• 2013

This paper examines the effects of magnetic induction attenuation on current distribution in the exit regions of the Faraday-type, non-equilibrium plasma Magnetohydrodynamic (MHD) generator by numerical calculation using cesium-seeded helium. Calculations show that reasonable magnetic induction attenuation creates a very uniform current distribution near the exit region of generator channel. Furthermore, it was determined that the current distribution in the middle part of generator is negligible, and the output electrodes can be used without large ballast resistors. In addition, the inside resistance of the exit region and the current concentration at the exit electrode edges, both decrease with the attenuation of magnetic flux density. The author illustrates that the exit electrodes of the diagonal Faraday-type, non-equilibrium plasma MHD generator should be arranged in the attenuation region of the magnetic induction, in order to improve the electrical parameters of the generator.

• 융복합기술연구소 논문집
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• 제2권2호
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• pp.30-34
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• 2012

The SI thermochemical cycle process accomplishes water splitting through distinctive three chemical reactions. We focused on thermodynamic models applicable to the process. Recently, remarkable models based on the assumed ionic species have been developed to describe highly nonideal behavior on the liquid phase reactions. ElecNRTL models with ionic reactions were proposed in order to provide reliable process simulation results for phase equilibrium calculations in Section II and III. In this study, the current thermodynamic models of SI thermochemical cycle process were briefly described and the calculation results of the applied ElecNRTL models for phase equilibrium calculations were illustrated for binary systems.

• Journal of Magnetics
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• 제16권3호
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• pp.201-205
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• 2011

We performed total energy and electronic structure calculations for the basic ground state properties of Fe using the conventional generalized gradient approximation (GGA) and screened hybrid functionals as the form of the exchange-correlation functional. To that end, we calculated structural (equilibrium lattice constants, bulk moduli, and cohesive energies) and electronic (magnetic moments and densities of states) properties. Both functional calculations gave the correct ground state, the ferromagnetic bcc phase, in which the structural parameters agreed well with experimental results. However, the description of the cohesive energies and magnetic moments at the ground state exhibited different behavior from each other: the unusually small cohesive energy and large magnetic moment were observed in the screened hybrid functional calculations compared to the GGA calculations. The reason for the difference was examined by analyzing the calculated electronic structures.

• 방사성폐기물학회지
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• 제18권3호
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• pp.415-420
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• 2020

Strontium is known as a salt-soluble element during the electrolytic oxide reduction (EOR) process. The chemical behavior of SrO during EOR was investigated via thermodynamic calculations to provide quantitative data on the chemical status of Sr. To achieve this, thermodynamic calculations were conducted using HSC chemistry software for various EOR conditions. It was revealed that SrO reacts with LiCl salt to produce SrCl₂, even in the presence of Li₂O, and that the ratio of SrCl₂ depends on the initial concentration of Li₂O dissolved in LiCl. It was found that SrO reacts with Li to produce Sr during EOR and that the reduced Sr reacts with LiCl salt to produce SrCl₂. As a result, the proportions of metallic forms were lower in Sr than in La and Nd under various EOR conditions. The thermodynamic calculations indicated that the three chemical forms of SrO, SrCl₂, and Sr co-exist in the EOR system under an equilibrium with Li, Li₂O, and LiCl.

• Bulletin of the Korean Chemical Society
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• 제25권5호
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• pp.737-741
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• 2004

We presents new results for transport properties of dumbbell fluids by equilibrium molecular dynamics (EMD) simulations using Green-Kubo and Einstein formulas. It is evident that the interaction between dumbbell molecules is less attractive than that between spherical molecules which leads to higher diffusion and to lower friction. The calculated viscosity, however, is almost independent on the molecular elongation within statistical error bar, which is contradicted to the Stokes' law. The calculated thermal conductivity increases and then decreases as molecular elongation increases. These results of viscosity and thermal conductivity for dumbbell molecules by EMD simulations are inconsistent with the earlier results of those by non-equilibrium molecular dynamics (NEMD) simulations. The possible limitation of the Green-Kubo and Einstein formulas with regard to the calculations of viscosity and thermal conductivity for molecular fluids such as the missing rotational degree of freedom is pointed out.

• Structural Engineering and Mechanics
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• 제4권1호
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• pp.91-107
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• 1996

In Lagrangian mechanics, attention is directed at the body as it moves through space. Each body point is identified by the position it would have if the body were to occupy an arbitrary reference configuration. A result of this approach is that the analyst often describes the body by using quantities that may involve more than one configuration. This is particularly common in incremental calculations and in changes of the choice of reference configuration. With the rise of very powerful computing machinery, the popularity of numerical calculation has become great. Unfortunately, the mechanical theory has been evolved in a piecemeal fashion so that it has become a conglomeration of differently developed patches. The current work presents a unified development of the equilibrium principle. The starting point is the conservation of momentum. All details of configuration are shown. Finally, full dynamic and static forms are presented for total and incremental work.