• 대한기계학회:학술대회논문집
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• 대한기계학회 2003년도 추계학술대회
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• pp.1139-1144
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• 2003

This paper addresses a theoretical study to calculate the amount of the stored energy due to vacancies during high-strain-rate deformation. The study concerns the role of excess vacancies, which can play an important role to increase the amount of stored energy. Molecular dynamics simulation using a 3D model is carried out and the result clearly shows that the excess vacancies are credited to generation of the stored energy.

• Current Photovoltaic Research
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• 제3권2호
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• pp.61-64
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• 2015

In solar industry, numerous researchers reported about cold spray method among various electrode formation technic, but there are no known a bonding mechanism of metal powder. In this study, a cross-section of copper electrode formed by cold spray method was observed and heterogeneous phase between silicon substrate and copper electrode was analyzed using morphology observation technic. SEM and TEM analysis were performed to analyze a crystallinity and distribution shape of heterogeneous copper phase. Molecular dynamics simulation was performed to calculate glass transition temperature of copper metal. In the result, amorphous copper phase was observed near interface between silicon substrate and metal electrode. The results of the molecular dynamics simulation show that an amorphous copper phase could be formed at a temperature below the melting point of copper because cold spraying resulted in a lower glass transition temperature.

• 대한기계학회논문집B
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• 제24권6호
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• pp.860-869
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• 2000

Numerical and experimental investigations are performed for the molecular transition and slip flows in pumping channels of a disk-type drag pump. The flow occurring in the pumping channel develops from the molecular transition to the slip flow traveling downstream. Two different numerical methods are used in this analysis: the first one is a continuum approach in solving the Navier-Stokes equations with slip boundary conditions, and the second one is a stochastic approach through the use of the direct simulation Monte Carlo method. In the experimental study, the inlet pressures are measured for various outlet pressures in the range of 0.1{\sim}4Torr. From the present study, the numerical results of predicting the performance, obtained by both methods, agree well with the experimental data for the range of Knudsen number $Kn{\leq}0.1$ (i.e., the slip flow regime). But the results from the second method only agree with the experimental data for Kn>0.1(i.e., the molecular transition regime)

• 한국전산구조공학회논문집
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• 제35권6호
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• pp.325-331
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• 2022

금속의 취성화는 수소와 접촉하는 구조물을 안정적으로 설계하는데 있어서 큰 문제가 되어왔다. 본 논문에서는 분자동역학 해석을 통해 균열선단 주변에 모인 수소원자들이 전위 이동 현상을 억제하고, 이로 인해 벽개 파괴 현상이 발생하는 것을 확인하였다. 다양한 수소 농도, 하중 속도, 수소 확산 속도 등을 바꾸어가며 분자동역학 해석을 수행하였고, 이에 따른 수소 취성화를 최소화시킬 수 있는 조건들을 조사하였다. 분자동역학 해석 결과는 기존의 실험결과와 잘 일치하였으며 이를 바탕으로 수소 취성화 현상을 정량화하여 평가하였다.

• Journal of Advanced Marine Engineering and Technology
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• 제29권1호
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• pp.34-41
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• 2005

An experimental study of molecular motions on a liquid-vapor interface is limited due to micro-scale characteristics of a system with an angstrom or a nanometer size Therefore, in recent, many studies for micro-scale systems have been conducted by a computer simulation because it is free from experimental limitations. In this study, through the molecular dynamic (MD) method. molecular behavior was clarified on a liquid-vapor interface and a criterion to distinguish between liquid and vapor was suggested by a potential energy and the number of neighboring molecules. At an interface. the potential energy of a molecule was increased but the number of neighboring molecules was decreased when the molecule moved into a vapor region from a liquid region, and vice versa.

• Bulletin of the Korean Chemical Society
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• 제32권7호
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• pp.2237-2242
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• 2011

Anomalous scaling behaviors such as significantly large growth exponent (${\beta}$) and small reciprocal of dynamic exponent (1/z) values for many molecular crystalline thin films have been reported. In this study, the variation of scaling exponent values and consequent growth behaviors of molecular thin films were more quantitatively analysed using a (1+1)-dimensional surface lateral diffusion model. From these simulations, influence of step edge barriers and grain boundaries of molecular thin films on the various scaling exponent values were elucidated. The simulation results for the scaling exponents were also well consistent with the experimental data for previously reported molecular thin film systems.

• 반도체디스플레이기술학회지
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• 제10권4호
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• pp.47-51
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• 2011

We investigated the substrate surface polishing by the spherical rigid abrasive under the compression using classical molecular dynamics modeling. We performed three-dimensional molecular dynamic simulations using the Morse potential functions for the various slide-to-roll ratios, from 0 to 1, and then, the compressive forces acting on the spherical rigid abrasive were calculated as functions of the time and the slide-to-roll ratio. The friction coefficients obtained from the classical molecular dynamics simulations were compared to those obtained from the experiments; and found that the molecular dynamic simulation results with the slide-to-roll ratio of 0 value were in good agreement with the experimental results.

• 한국진공학회지
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• 제8권2호
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• pp.83-92
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• 1999

Pumping performance of a disk-type molecular drag pump for a hybrid molecular pump is numerically analyzed by the direct simulation onte-Carlo method. The flows in pumping channels are three-dimensional (3D) in a molecular transition regime. The main difficulty in modeling a 3D case comes from the rotating frame of reference. Thus, trajectories of particles ar no longer straight lines. In the present study, trajectories of particles are calculated by integrating a system of differential equations including the Coriolis and centrifugal forces. The null-collisions. The present numerical results molecular model is used for calculation of molecular collisions. The present numerical results significantly disagree with the previously known ones. This indicates that an actual pumping passage is very limited to a narrow region due to the significant backstreaming of molecules from the outlet.

• Bulletin of the Korean Chemical Society
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• 제24권7호
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• pp.899-900
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• 2003

• 통합자연과학논문집
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• 제7권2호
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• pp.75-78
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• 2014

Computer-aided drug design uses computational chemistry to discover, enhance, or study drugs and related biologically active molecules. It is now proved to be effective in reducing costs and speeding up drug discovery. In this short review, we discussed on the importance of combining molecular docking and molecular dynamics simulation methodologies. We also reviewed the importance of protein flexibility, refinement of docked complexes using molecular dynamics and the use of free energy calculations for the calculation of accurate binding energies has been reviewed.