• Title/Summary/Keyword: 밀도함수 이론

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Band gap engineering of Hybrid Armchair Graphene and Boron Nitride Nanorribbons

  • Jeong, Ji-Hun
    • Proceeding of EDISON Challenge
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    • 2015.03a
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    • pp.388-391
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    • 2015
  • 본 연구에서는 탄소로 이루어진 그래핀과 붕소와 질소의 합성물인 h-BN을 적절하게 섞어, 밴드갭(band gap)의 변화를 범밀도함수이론(DFT)을 통하여 설계하려고 한다. 본 연구에서 태양전지의 가장 높은 효율을 가지기 위한 밴드갭 1.2eV 가지는 모델을 설계하려고 한다. Armchair 방향으로 B와 N을 도핑을 하여 width에 따른 Nanorribbons 형태를 만들어 밴드갭(band gap)의 변화를 살펴 볼 것이다. 그래핀과 h-BN을 각각 고정시키며 다른 한쪽의 width를 늘리면서 밴드갭(band gap)의 변화도 살펴 볼 것이다. 그래핀와 h-BN의 비가 5:3일 때 1.14eV로 가장 1.2eV에 비슷하게 나왔고 3:5일 때 1.12eV로 그 다음으로 가장 가까운 결과를 얻을 수 있엇다. 또한 비슷한 밴드갭을 가지더라도 그러한 원자 구조가 얼마나 안정적인지를 알기 위해 cohesive 에너지를 계산 할 것이다. 이러한 결과로 인해 태양에너지 연구에 큰 이바지를 할 수 있다.

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M-ary DPSK Error Performances with Noise and Interference (잡음 및 간섭도에 의한 M상 DPSK 시스템의 오율 특성)

  • ;森永規彦, 滑川敏彦
    • Journal of the Korean Institute of Telematics and Electronics
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    • v.16 no.5
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    • pp.12-17
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    • 1979
  • This paper presents the investigation of the theoretical symbol error performances of an M-ary differential phase-shift-keyed(DPSK) system in an interference environment. A simple method is transmitted over a nondistroting channel, but additively corrupted by Gaussian noise and cochannel interference. Computed DPSK symbol error performance results for M=2, 4, and 8 are compared with the corresponding curves for coherent phase-shift-Keyed(CPSK) system as a function of carrier-to-noise power ratio(CNR) with carrier-to-interferer power ratio(CIR) as a parameter. Comparisons between DPSK systems reveal, as we might expect, that DPSK system suffers more degradation.

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수소 발생 반응 촉매 개발: 원소 치환을 통한 MoS2 표면 최적화

  • Lee, Gyeong-Pung;Yu, Dong-Seon
    • Proceeding of EDISON Challenge
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    • 2016.03a
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    • pp.330-332
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    • 2016
  • 수소 발생 반응 촉매는 주로 백금(Pt)족 물질로 만들어져왔으나, 그 높은 가격과 희귀성으로 인해 이를 대체할 촉매의 개발이 요구되고 있다. 그중에서 주목받는 물질이 판상 $MoS_2$인데, 순물질로써의 $MoS_2$는 오직 모서리 부분만이 촉매로 기능하며 표면은 안정하여 촉매로써 기능을 하지 못한다는 한계가 있었다. 따라서 $MoS_2$의 표면도 촉매로 기능하여 보다 효율적인 촉매가 될 수 있도록, 자연계에 비교적 풍부한 원소들로 Mo원자를 치환해 보고 평면 스트레인을 줌으로써 표면이 촉매로 기능할 수 있는 조건을 밀도 범함수 이론에 근거해 계산해 보았다. 그 결과, Ge로 치환되고 -10% 스트레인이 걸린 $MoS_2$의 표면이 촉매로 기능할 수 있는 조건을 만족시켰다. 한편 Ge로 치환된 샘플에 수소를 흡착시켰을 때, 치환된 원자와 수소 원자가 반발력을 나타내는 듯한 현상이 관찰되었다.

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Model and Method for Post-Failure Analysis of Composite Structure (복합재 구조물의 초기파손후의 거동묘사를 위한 모델과 해석방법)

  • 김용완;황창선
    • Transactions of the Korean Society of Mechanical Engineers
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    • v.16 no.3
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    • pp.506-513
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    • 1992
  • 본 연구에서는 복합재 구조물에 대하여 유한요소해석법에 현상학적 모델인 전 단지연해석을 도입하여 강성저하와 모재파손을 예측하고 변형률을 매개변수로 한 Wei- bull 함수를 섬유파손해석에 도입하여 초기파손후의 거동을 묘사하고자 한다. 그리 고 면내전단하중이 작용하는 경우에 대해 전단지연해석을 수행할 수 있도록 모델링을 확장했다. 모재균열의 존재로 인한 단층의 강성변화는 실험으로 측정이 불가능하므 로 유한요소해석을 수행하여 비교하였다. 이 모델로부터 전단강성의 저하를 평가하 는 방법을 사용하였으며, 모재파손의 밀도 예측도 평균변형률 개념으로 전단효과를 고 려할 수 있도록 수정하였다. 그리고 초기파손후의 거동을 점진적으로 해석하기 위해 비선형 유한요소프그램을 작성하고, 상기의 모델을 도입하여 초기파손후의 거동을 보 다 정확히 묘사할 수 있는 방법을 제시하고 예로서 평시편에 대해 해석하고 실험치 및 타방법의 결과와 비교하였다.

Outage Probability Analysis of Space-Time Line Code System (시공간 선 부호 시스템의 아웃티지 확률 분석)

  • Kim, Hyeonsoo;Lee, Juyoung;Yang, Seung Geon;Lim, Seung-Chan
    • Proceedings of the Korean Institute of Information and Commucation Sciences Conference
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    • 2022.10a
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    • pp.536-538
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    • 2022
  • Since the invention of a novel diversity technique, namely a space-time line code (STLC), though the previous studies have theoretically analyzed the error rate and ergodic capacity, the outage probability has not been revealed yet. In this paper, we characterize the probability density function of the instantaneous signal-to-noise ratio, and mathematically derive the closed-form expression of the outage probability. Based on numerical simulations, furthermore, we validate the accuracy of the mathematical analysis, and present the insight into the system design and implementation.

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An Estimation of Congestion Pricing Using Speed-Flow Relationship (Gangbyeon Expressway) (속도-밀도 모형을 적용한 흔잡통행료 산정 (강변북로를 중심으로))

  • Gang, Gyeong-U;Guk, U-Gak
    • Journal of Korean Society of Transportation
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    • v.24 no.2 s.88
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    • pp.31-41
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    • 2006
  • The main purpose of this paper is to develop the practical method to estimate the congestion price in odor to overcome the difficulty of traditional microeconomics approach for demand and cost function concepts. In this paper, we estimate the theoretical congestion toll which reflecting the real traffic conditions such as a speed-density functions using a traffic engineering methods We calculates the optimal congestion toll based on the real traffic conditions assuming that the electronic road pricing (ERP) systems ave installed for the study road. After evaluating the various speed-density relationship methods. we found that the Drake model is best suited for the Gangbyeon Expressway Using the Drake model, the optimal congestion toll will be 94 to 3,255 Won for the traffic speed between 44km/h to 68 km/h based on wage rate method and 107 to 6,381 Won for the marginal substitution method for the Gangbyeon Expressway in city of Seoul, Korea.

Geothermal Potential Mapping in Jeju Island Using Fuzzy Logic Based Data Integration (퍼지기반 공간통합에 의한 제주도의 지열 부존 잠재력 탐사)

  • Baek Seung-Gyun;Park Maeng-Eon
    • Korean Journal of Remote Sensing
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    • v.21 no.2
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    • pp.99-111
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    • 2005
  • A fuzzy logic based data integration was applied for geothermal potential mapping in Jeju Island. Several data sets, such as geological map, the density of drainage system, the distribution density of cinder cones, density of lineaments, aerial survey map for total magnetic intensity and total gamma ray, were collected as thematic map for the integration. Fuzzy membership function for all thematic maps were compared to the locations of the spa, which were used as ground-truth control points. The older geology, the lower density of drainage, cinder cones and lineaments, and the lower intensity of magnetic and gamma ray were showed the higher fuzzy membership function values, respectively. After integrating all thematic maps, the results of gamma operator with the gamma value of 0.75 was the highest success rate, and new geothermal potential zone is prospected in western north part of Jeju Island.

Effects of Crack Velocity on Fracture Properties of Modified S-FPZ Model (수정 특이-파괴진행대이론의 파괴특성에 대한 균열속도의 영향)

  • Yon Jung-Heum
    • Journal of the Korea Concrete Institute
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    • v.16 no.4 s.82
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    • pp.511-520
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    • 2004
  • The fracture energy evaluated from the previous experimental results can be simulated by using the modified singular fracture process zone (S-FPZ) model. The fracture model has two fracture properties of strain energy release rate for crack extension and crack close stress versus crack width relationship $f_{ccs}$ ( w ) for fracture process zone (FPZ) development. The $f_{ccs}$( w ) relationship is not sensitive to specimen geometry and crack velocity. The fracture energy rate in the FPZ increases linearly with crack extension until the FPZ is fully developed. The fracture criterion of the strain energy release rate depends on specimen geometry and crack velocity as a function of crack extension. The variation of strain energy release rate with crack extension can explain theoretically the micro-cracking, micro-crack localization and full development of the FPZ in concrete.

Theoretical Investigation for the Molecular Structure and Binding Energies of C6H6+-(H2O)n (n=1-5) Complexes (벤젠양이온-물 복합체[C6H6+-(H2O)n (n=1-5)]의 결합 에너지 및 분자 구조에 관한 이론적 연구)

  • Kim, Si-Jo;Kim, Seung-Joon
    • Journal of the Korean Chemical Society
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    • v.54 no.6
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    • pp.671-679
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    • 2010
  • The geometrical parameters and binding energies of the benzene ion-water complex [$C_6H_6^+-(H_2O)_n$(n=1-5)] have been investigated using ab initio (MP2) and density functional theory (DFT) with large basis sets. The harmonic vibrational frequencies and IR intensities are also determined to confirm that all the optimized geometries are true minima. Also zero-point vibrational energies have been considered to predict the binding energies. The predicted binding energy of 8.6 kcal/mol for $C_6H_6^+-(H_2O)$ at the MP2/aug-cc-pVTZ level of theory is in excellent agreement with recent experimental result of $8.5{\pm}1$ kcal/mol.

A Finite Element Simulation of Cancellous Bone Remodeling Based on Volumetric Strain (스폰지 뼈의 Remodeling 예측을 위한 체적 변형률을 이용한 유한요소 알고리즘)

  • Kim, Young;Vanderby, Ray
    • Journal of Biomedical Engineering Research
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    • v.21 no.4
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    • pp.373-384
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    • 2000
  • The goal of this paper is to develop a computational method to predict cancellous bone density distributions based upon continuum levels of volumetric strain. Volumetric strain is defined as the summation of normal strains, excluding shear strains, within an elastic range of loadings. Volumetric strain at a particular location in a cancellous structure changes with changes of the boundary conditions (prescribed displacements, tractions, and pressure). This change in the volumetric strain is postulated to predict the adaptive change in the bone apparent density. This bone remodeling theory based on volumetric strain is then used with the finite element method to compute the apparent density distribution for cancellous bone in both lumbar spine and proximal femur using an iterative algorithm, considering the dead zone of strain stimuli. The apparent density distribution of cancellous bone predicted by this method has the same pattern as experimental data reported in the literature (Wolff 1892, Keller et al. 1989, Cody et al. 1992). The resulting bone apparent density distributions predict Young's modulus and strength distributions throughout cancellous bone in agreement with the literature (Keller et al. 1989, Carter and Hayes 1977). The method was convergent and sensitive to changes in boundary conditions. Therefore, the computational algorithm of the present study appears to be a useful approach to predict the apparent density distribution of cancellous bone (i.e. a numerical approximation for Wolff's Law)

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