• 한국전기전자재료학회논문지
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• 제20권8호
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• pp.742-747
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• 2007

In 2-dimensional SCBF (Spherically Convergent Beam Fusion) device, the effect on neutron production rate of the grid cathode geometry was simulated. The motion of Particles was tracked using Monte Carlo Method including the atomic and molecular collision processes and potential distribution was calculated by Finite Element Method, Main processes of the discharge were the ionization of $D_2$ by fast $D_2^+\;ion$. As the number of cathode rings was small and the size of grid cathode decreased, the ion current increased and neutron production rate will also increase. The star mode discharge which is a very important characteristic in SCBF device, was confirmed by the ionization position.

• 설비공학논문집
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• 제6권2호
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• pp.120-129
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• 1994

A numerical investigation has been carried out for the electrochemical reaction, mass and heat transfer characteristics of the Molten Carbonate Fuel Cell(MCFC) stack. The effects of cooling air channel and water gas shift reaction were taken into account. The current density distribution of electrodes, the molecular fractions of reactant gasses and three dimensional temperature distribution can be calculated and shown by several lines of equivalent values. The results have been compared with the existing ones, and reasonable agreement has been obtained. To examine the influence of changing parameters, such as the composition of reactant gases, the target average current density, the utilization of reactant gases, the cooling air inlet temperature and flow rates, the computer simulation has been done. The analysis method and computer program developed in this study will be greatly helpful to design and verify the optimum operating condition of MCFC stack.

• Molecules and Cells
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• 제25권3호
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• pp.397-406
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• 2008

Computational modeling of signal transduction is currently attracting much attention as it can promote the understanding of complex signal transduction mechanisms. Although several mathematical models have been used to examine signaling pathways, little attention has been given to crosstalk mechanisms. In this study, an attempt was made to develop a computational model for the pathways involving growth-factor-mediated mitogen-activated protein kinase (MAPK) and phosphatidylinositol 3'-kinase/protein kinase B (PI3K/Akt). In addition, the dynamics of the protein activities were analyzed based on a set of kinetic data. The simulation approach integrates the information on several levels and predicts systems behavior. The in-silico analysis conducted revealed that the Raf and Akt pathways act independently.

• Journal of Microbiology and Biotechnology
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• 제22권6호
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• pp.788-792
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• 2012

We report the computational structural simulation of the Cry1Ab19 toxin molecule from B. thuringiensis BtX-2 based on the structure of Cry1Aa1 deduced by x-ray diffraction. Validation results showed that 93.5% of modeled residues are folded in a favorable orientation with a total energy Z-score of -8.32, and the constructed model has an RMSD of only $1.13{\AA}$. The major differences in the presented model are longer loop lengths and shortened sheet components. The overall result supports the hierarchical three-domain structural hypothesis of Cry toxins and will help in better understanding the structural variation within the Cry toxin family along with facilitating the design of domain-swapping experiments aimed at improving the toxicity of native toxins.

• 한국전산구조공학회:학술대회논문집
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• 한국전산구조공학회 2010년도 정기 학술대회
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• pp.554-557
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• 2010

본 논문에서는 동일한 체적분율 가지는 탄소나노튜브 나노복합재의 기계적 특성을 규명하였다. 동일한 chirality를 가지는 서로 다른 크기의 탄소나노튜브를 이용하여 탄소나노튜브의 크기가 복합재의 물성에 미치는 영향을 규명하였다. 복합재료의 분자동역학의 결과 탄소나노튜브의 길이방향의 물성은 크게 증가하나, 전단특성의 물성 강화효과를 나타나지 않았다. 이는 통해 탄소나노튜브와 기지재료 사이의 상호작용력이 복합재료의 전단력을 전달하고, 변형을 유지할 만큼 강하지 않다는 것을 확인하였다. 이와 같은 분자동역학 결과를 바탕으로 멀티스케일 모델을 개발하여 복합재료에서 나타나는 현상을 묘사하였다. 제안된 멀티스케일 모델을 이용하여 다양한 조건의 복합재료에 대한 특성 예측이 가능하다.

• Bulletin of the Korean Chemical Society
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• 제26권10호
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• pp.1505-1511
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• 2005

The excitation energy transfer process occurring in energy donor-acceptor linked porphyrin array system is theoretically simulated using the on-the-fly filtered propagator path integral method. The compound consists of an energy donating meso-meso linked Zn(II) porphyrin array and an energy accepting 5,15-bisphenylethynylated Zn(II) porphyrin, in which the donor array and the acceptor are linked via a 1,4-phenylene spacer. Real-time path integral simulations provide time-evolution of the site population and the excitation energy transfer rate constants are determined. Simulations and experiments show an excellent agreement indicating that the path integration is a useful tool to investigate the energy transfer dynamics in molecular assemblies.

• 한국반도체및디스플레이장비학회:학술대회논문집
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• 한국반도체및디스플레이장비학회 2004년도 춘계학술대회 발표 논문집
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• pp.59-62
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• 2004

The defect formation energy of boron nitride (BN) nanotubes is investigated using molecular-dynamics simulation. Although the defect with tetragon-octagon pairs (4-88-4) is favored in the flat cap of BN nanotubes, BN clusters, and the growth of BN nanotubes, the formation energy of the 4-88-4 defect is significantly higher than that of the pentagon-heptagon pairs (5-77-5) defect in BN nanotubes. The 5-77-5 defect reduces the effect of the structural distortion caused by the 4-88-4 defect, in spite of homoelemental bonds. The instability of the 4-88-4 defect generates the structural transformation into BNNTs with no defect at about 1500 K.

• Transactions on Electrical and Electronic Materials
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• 제3권1호
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• pp.23-29
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• 2002

The electronic properties of Carbon Nanotube(CNT) are currently the focus of considerable interest. In this paper, the electronic properties of finite length effect in CNT for the carbon nano-scale device is presented. To Calculate the electronic properties of CNT, Empirical potential method (the extended Brenner potential for C-Si-H) for carbon and Tight Binding molecular dynamic (TBMD) simulation are used. As a result of study, we have known that the value of the band gap decreases with increasing the length of the tube. The energy band gap of (6,6) armchair CNT have the ranges between 0.3 eV and 2.5 eV. Also, our results are in agreements with the result of the other computational techniques.

• EDISON SW 활용 경진대회 논문집
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• 제2회(2013년)
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• pp.53-65
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• 2013

두 물질의 단순 혼합물에서 각 물질이 어떤 상을 가지고 행동하는지는 순수 과학은 물론이고 그것을 적용하는 공학에서도 역시 중요하다. 계를 표현하는 여러 가지 방법이 있지만, Lennard-Jones potential이 그 중 가장 단순하면서도 효과적이기 때문에 널리 쓰인다. 이 연구는 입자간의 에너지가 Lennard-Jones potential로 표현된 혼합물의 상변화를 Chemworks2의 "Mixed LJ particles MD" 프로그램으로 모사 실험 하고, 그 결과를 방사 분포 함수를 통해 분석했다. 분석을 통해서 Lennard-Jones 상수가 다른 두 가지의 경우에 대하여 각각 혼합물의 온도와 밀도 변화에 따른 상변화가 다르게 나타나는 것을 보였다.

• 대한전기학회:학술대회논문집
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• 대한전기학회 2005년도 제36회 하계학술대회 논문집 C
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• pp.2184-2186
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• 2005

Neutron production is very important to apply fusion energy through SCBF(Spherically Convergent Beam Fusion) device and its rate is Proportional to the square of the ion current$({\propto}I^2)$. Also the ion current has a close relation with the potential well structure in grid cathode. In this paper, the ion current is calculated for the increasement of neutron production rate in a variety of grid cathode geometry. The atomic and molecular collision are taken into account by Monte Carlo Method and Potential is calculated by Finite Element Method. Main processes of the discharge is the ionization of $D_2$ by fast $D_2^+$ ion. As the number of a cathode ring is small and gap distance decreases, the ion current increases and neutron production rate will increase.