• The Proceedings of the Korean Institute of Illuminating and Electrical Installation Engineers
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• v.3 no.4
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• pp.49-56
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• 1989

약 이온화되어 있는 기체 방전에서 전자 에너지 분포함수는 계산상 어려움으로 인하여 맥스웰 분포를 가정하나 이러한 가정은 실제 방전내의 전자 에너지 분포함수와 차이를 보이게 된다. 본 논문에서는 저압 수은 방전에 대하여 전자온도, 관벽온도, 전자밀도, 포화증기압밀도를 변수로 사용하여 볼쯔만식을 해석하였다. 구성된 방정식으로부터 정상상태를 가정하여 구한 전자 에너지 분포함수는 보통 적용하는 맥스웰 분포와 꼬리부분에서는 많은 차이를 보였다. 특히 충돌 단면적을 에너지의 함수로 근사하여 식을 간략화함으로써 분포함수를 간편하게 구할 수 있으며 광범위하게 적용할 수 있는 방법을 제안하였다. 또한 명확한 이론에 근거한 해석적 모델을 제시하여 분포함수의 해석을 용이하게 하고 계산과정을 간편하게 하였다.

• Proceedings of the KSME Conference
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• 2005.11a
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• pp.170.2-170.2
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• 2005

• Proceedings of the KSME Conference
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• 2005.11a
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• pp.53.1-53.1
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• 2005

• Journal of the Korean Magnetics Society
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• v.5 no.4
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• pp.324-334
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• 1995

앞의 논문에서 살펴 본바와 같이 밀도 범함수 이론에 바탕을 둔 제일 원리적 에너지 띠 계산 방법의 하나인 FLAPW(Full-potential Linearized Augmented Plane Wave) 방법 에 의해 표면, 계면, 초격자에서의 전자 구조및 자기적 성질, 그리고 구조적 성질이 잘 설명될수 있음을 보았다. 이러한 성공적 결과에도 불구하고 전자구조 계산 방법은 풀어야할 새로운 문제에 직면하고 있는데 그 중 중요한 것은 스핀-궤도 결합(spin-orbit coupling : SOC)을 어떻게 취급하며, 그 결과로 나타나는 자기 결정 이방성( magnetocrystallinge anisotropy : MCA)과 강자성 금속에서 나타나는 광자기적 효과를 설명하는 것이다.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.389-389
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• 2010

우리 연구그룹에서는 분자 소자에서의 소자 구조와 전도도 간의 상관관계를 알아보기 위해서 분자동역학 전산모사와 전자밀도범함수이론 계산 및 전하수송성 계산을 자동으로 수행할 수 있는 소프트웨어를 개발하고 이를 적용해 다양한 나노소자를 연구하고 있다. 본 발표에서는 hexanedithiolate 단일 분자가 Au(111) 전극 사이에서 다양한 S-Au 접점 구조를 가지고 구성된 소자 모델에서 열적 진동이 소자 전도도에 끼치는 효과를 통계적으로 분석하여 단분자 소자 실험에서 제기된 여러 개의 conductance peak의 측정에 대한 논란에 대해 이론적인 규명을 시도할 것이다.

• Journal of the Mineralogical Society of Korea
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• v.23 no.2
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• pp.161-170
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• 2010

Many microbes, including both bacteria and fungi, produce manganese (Mn) oxides by oxidizing soluble Mn(II) to form insoluble Mn(IV) oxide minerals, a kinetically much faster process than abiotic oxidation. These biogenic Mn oxides drive the Mn cycle, coupling it with diverse biogeochemical cycles and determining the bioavailability of environmental contaminants, mainly through strong adsorption and redox reactions. This mini review introduces recent findings based on quantum mechanical density functional theory that reveal the detailed mechanisms of toxic metal adsorption at Mn oxide surfaces and the remarkable role of Mn vacancies in the photochemistry of these minerals.

• Transactions of the Korean hydrogen and new energy society
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• v.34 no.2
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• pp.169-177
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• 2023

Phase stability diagrams were constructed for magnesium alanate (Mg(AlH₄)₂) nanoparticles to investigate the reversible hydrogen storage reaction by using density functional theory. Our findings indicate that bulk Mg(AlH₄)₂ shows favorable hydrogen release, but unfavorable hydrogen uptake (adsorption) reactions. However, for Mg(AlH₄)₂ nanoparticles, it was observed that hydrogen release and recharge can be achieved by controlling the particle size and temperature. Furthermore, by predicting the decomposition phase diagram of Mg(AlH₄)₂ nanoparticles with varying hydrogen partial pressure, it was discovered that reversible dehydrogenation reactions can occur even in relatively large nanoparticles by controlling the hydrogen partial pressure.

• Transactions of the Korean hydrogen and new energy society
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• v.25 no.6
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• pp.602-608
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• 2014

The sequence of bond overlap population of metal hydrogen binding is in Al-H > Fe-H > Zr-H > V-H. This results shows the binding energy of Al-H is the biggest in this metals (Al, Fe, Zr, and V) and hydrogen interaction. The Vanadium-hydrogen binding shows the weakest binding energy compared to other metals and it causes easy hydrogen desorption from the corresponding metals. The net charge of Al-H show the biggest value of 0.2248 and the severe localizations of electrons around aluminum and imply strongest covalent binding nature in these metals. This study is applicable to the purification of hydrogen in other bulk gas.

• Journal of Korean Society of Transportation
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• v.29 no.3
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• pp.83-91
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• 2011

This paper discusses models for estimating dynamic travel times based on probability theory. The dynamic travel time models proposed in the paper are formulated assuming that the travel time of a vehicle depends on the distribution of the traffic stream condition with respect to the location along a road when the subject vehicle enters the starting point of a travel distance or with respect to the time at the starting point of a travel distance. The models also assume that the dynamic traffic flow can be represented as an exponential distribution function among other types of probability density functions.

• The Journal of the Acoustical Society of Korea
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• v.18 no.5
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• pp.28-34
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• 1999

The effects of the viscosity of an adjacent viscous fluid on the characteristics of the elastic waves have been studied theoretically and experimentally. Expressions for the wave speed and attenuation of the elastic waves of transverse motion, such as the torsional wave propagating in a circular cylinder and the Love wave in a layered half-space solid, have been obtained as functions of the viscosity and mass density of the fluid by exact and asymptotic analyses. The theoretical results have been compared with experimental observations, and it has been demonstrated that a device described herein can be used as a sensor for measuring the viscosity of a fluid with a known mass density.