• Journal of the Mineralogical Society of Korea
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• v.32 no.3
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• pp.151-162
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• 2019

Todorokite, a tunnel-structured manganese oxide, can contain cations within the relatively large nanopores created by the $3{\times}3$ Mn octahedra. Because todorokite is poorly crystalline and found as aggregates mixed with other phases of Mn oxides in nature, the coordination structure of cations in the nanopores is challenging to fully characterize in experiment. In the current article, we report the atomistic coordination structures of $Mg^{2+}$ ions in todorokite tunnel nanopores using the classical molecular dynamics (MD) simulations. In experiment, $Mg^{2+}$ is known to occupy the center of the nanopores. In our MD simulations, 60 % of $Mg^{2+}$ ions were located at the center of the nanopores; 40 % of the ions were found at the corners. All $Mg^{2+}$ located at the center formed the six-fold coordination with water molecules, just as the ion in bulk aqueous solution. $Mg^{2+}$ ions at the corners also formed the six-fold coordination with not only water molecules but also Mn octahedral surface oxygens. The mean squared displacements were calculated to examine the dynamic features of $Mg^{2+}$ ions in the one-dimensional (1D) nanopores. Our MD simulations indicate that the dynamic features of water molecules and the cations observed in bulk aqueous solution are lost in the 1D nanopores of todorokite.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.395-395
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• 2010

RIS(Reactive Ion Scattering)은 저 에너지 이온 빔을 쏘아 표면을 분석하는 방법이다. 분자 동력학 계산(MD simulation) 결과에 따르면 $Cs^+$이온은 두꺼운 얼음 표면에서 산란이 거의 일어나지 않는다. 본 연구에서는 이와 달리 Pt(111)과 Ru(0001) 표면에 생성시킨 두꺼운 얼음 표면에서 $Cs^+$이온 산란 실험이 가능함을 보였다. 한편, RIS signal은 얼음 층이 쌓인 구조나 두께에 따라 영향을 받는데, Ru(0001)과 Pt(111)의 표면에 생성시킨 crystalline water ice에서 시간과 water ice film의 두께가 RIS signal에 어떠한 영향을 미치는지도 조사하였다.

• Journal of the Korean Ceramic Society
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• v.38 no.8
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• pp.698-704
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• 2001

Doped ceria의 전기전도도는 도핑 원소의 종류와 양에 큰 의존성을 가지고 특정 조성에서 최대 전도도 값을 가지며 높은 dopant 농도에서는 전기전도도는 감소한다. 이런 현상은 dopant와 산소 빈자리 사이의 회합 형성과 관련이 있다고 알려져 있다. 그러나 Gd 이온이 도핑된 ceria의 경우 주된 회합종이 (2G $d_{Ce}$ $V_{o}$ )인지 (G $e_{Ce}$ $V_{o}$ ) 인지는 명확하게 알려져 있지 않다. 본 연구에서는 회합분포가 전기전도도에 미치는 영향을 연구하기 위해 결함의 회합종과 분포가 다른 3가지 경우에 대해서 시뮬레이션을 행하였다. 분자동력학법을 이용하여 다양한 온도와 다른 회합분포의 경우에 대해 산소 확산계수가 계산되어졌으며, 계산된 산소 확산계수는 실험적으로 결정된 bulk 전도도로부터 얻어진 산소 확산계수와 비교되어졌다. 그 결과 (2G $d_{Ce}$ $V_{o}$ )와 (G $e_{Ce}$ $V_{o}$ ) 회합이 공존하며 이들이 통계학적으로 이항 분포를 가지는 경우가 실험적으로 보고된 값과 가장 일치하는 결과를 얻을 수 있었다.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.24 no.4 s.175
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• pp.830-838
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• 2000

The paper addresses an application of molecular dynamics technique for fracture mechanics. Molecular dynamics simulation is an atomistic approach, while typical numerical methods such as finite element methods are macroscopic. Using the potential functions, which express the energy of a molecular system, a virtual specimen with molecules is set up and the trajectory of every molecule can be calculated by Newton's equation of motion. Several three-dimensional models with various types of cracks are considered. The stress intensity factors, the sizes of plastic zone as well as the dislocation emission are sought to be compared with the analytical solutions, which result in good agreement.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.23 no.7 s.166
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• pp.1223-1230
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• 1999

This paper addresses a novel optimization technique based on molecular dynamics simulation which has been utilized for physical model simulation at various disciplines. In this study, objective functions are considered to be potential functions, which depict molecular interactions. Comparisons of typical optimization method such as the steepest descent and the present method for several test functions are made. The present method shows applicability and stability in finding a global optimum.

• Proceedings of the KSME Conference
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• 2003.11a
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• pp.121-126
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• 2003

A study of argon droplet vaporization is conducted using molecular dynamics, instead of using traditional methods such as the Navier-Stokes equation. Molecular dynamics uses Lagrangian frame to describe molecular behavior in a system and uses only momentum and position data of all molecules in the system. So every property is not a hypothetical input but a statistical result calculated from the momentum and position data. This work performed a simulation of the complete vaporization of a three dimensional submicron argon droplet within quiescent environment. Lennard-Jones 12-6 potential function is used as a intermolecular potential function. The molecular configuration is examined while an initially non-spherical droplet is changed into the spherical shape and droplet evaporates. And the droplet radius versus time is calculated with temperature and pressure profile.

• Proceeding of EDISON Challenge
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• 2017.03a
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• pp.145-150
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• 2017

물 클러스터는 크기에 따라 성질이 달라지는 특징이 있다. 이번 연구에서는 $SPC/F_2$ 모델을 적용한 물 클러스터의 전역 최적구조(global minimum structure)를 구하고, 이로부터 상전이 경향을 예측하는 것이 목적이다. 물 클러스터의 분자 동력학 시뮬레이션 중 simulated annealing을 적용하여 얻은 결과에서 가장 낮은 에너지를 가지는 구조가 전역 최적구조가 되었다. 또, $(H_2O)_N$과 $(H_2O)_{N{\pm}1}$사이의 상대적 에너지 안정도와 타 모델의 전역 최적구조의 비교를 통해 일차 상전이(first-order phase transition)와 이차 상전이(second-order phase transition)의 경향은 각각 짝수인 N=8, 10, 12일 때와 홀수인 7, 9, 11일 때로 나뉘었다.

• Journal of the Korean Vacuum Society
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• v.19 no.2
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• pp.121-127
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• 2010

Neutral gas in a Hall-effect thruster in a small satellite is simulated using a molecular dynamics code. Investigated are neutral density, pressure, axial average velocity, and temperature for the variation of diffusive reflection ratio, initial gas temperature, and channel length. Expected through this research are improving of discharge simulation through the neutral simulation and understanding of real system.

• Journal of Power System Engineering
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• v.15 no.5
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• pp.30-36
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• 2011

본 논문은 근수축을 이용한 근육 작용의 운동학을 다룬다. 첫째, 근육 해부학이 미시적 관점의 운동학에 대하여 검토되었으며, 다음으로 거시적 관점의 근육 운동학이 작동 이론을 설명하기 위해 공식화 되었다. 그리고 작동 모델을 평가하기 위해 시뮬레이션 결과가 제시된다. 본 연구는 마이크로미터 거리에 따라 생물학적 분자 운동이 어떻게 거시적 운동으로 바뀌는지를 설명하고 있다. 마지막으로 근육 모델이 거시적/미시적 작동용으로 여러 가지 역학의 형태로 이용될 수 있다는 것을 보인다.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.27 no.10
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• pp.1754-1761
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• 2003

The atomic force microscopy (AFM) based lithographic technique has been used directly to machine material surface and fabricate nano components in MEMS (micro electro mechanical system). In this paper, three-dimensional molecular dynamics (MD) simulations have been conducted to evaluate the characteristic of deformation process at atomistic scale for nano-lithography process. Effects of specific combinations of crystal orientations and cutting directions on the nature of atomistic deformation were investigated. The interatomic force between diamond tool and workpiece of copper material was assumed to be derived from the Morse potential function. The variation of tool geometry and cutting depth was also evaluated and the effect on machinability was investigated. The result of the simulation shows that crystal plane and cutting direction significantly influenced the variation of the cutting forces and the nature of deformation ahead of the tool as well as the surface deformation of the machined surface.