• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.15-27
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• 2014

양자화학 (quantum chemistry)을 처음 접했을 때, 이전까지의 고전역학 (classical mechanics)에 익숙한 대다수의 학생들은 양자화학을 받아들이는 데 어려움을 겪는다. 모형계에 양자역학 (quantum mechanics)을 직접 적용하여 봄으로써 생소한 양자 개념에 대한 이해를 도울 수 있다. 본 논문에서는 양자동역학 (quantum dynamics)을 수치적으로 구현하는 계산 프로그램을 모형계에 적용하여 양자 개념을 설명할 수 있는 몇 가지 예를 보이고자 한다. 1 차원 시간의존 슈뢰딩거 방정식 (1-D time-dependent $Schr{\ddot{o}}dinger$ equation)의 해를 얻어 양자동역학을 구현하였으며, 그에 해당하는 고전동역학은 뉴턴 방정식 (Newton's equation)의 해로 얻어졌다. 조화 진동자 퍼텐셜 (harmonic oscillator potential), 모스 진동자 퍼텐셜 (Morse oscillator potential), 이중 우물 퍼텐셜 (double-well potential), 네모 퍼텐셜 장벽 (rectangular potential barrier), 그리고 에카트 퍼텐셜 (Eckart potential)에 대한 계산을 수행하였다. 두 가지 동역학을 비교하기 위하여 계산 결과의 시각화 (visualization)를 이용하고 동역학 특성의 차이를 비교하는 차별화 (differentiation)를 강조한다. 영점에너지 (zero-point energy), 위상어긋남 (dephasing), 터널링 (tunneling), 그리고 반사 (reflection) 현상과 같은 양자동역학의 특징을 고전동역학과 비교함으로써 직관적인 이해를 도울 수 있었다. 이러한 결과는 양자화학에 입문하는 학생들을 대상으로 쓰일 수 있는 효율적인 강의 모델을 제시할 것으로 기대한다.

• Journal of the Korean Institute of Telematics and Electronics D
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• v.35D no.12
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• pp.30-40
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• 1998

We have calculated ultra-low energy silicon-self ion implantations and silicon damages through classical molecular dynamics simulation using empirical potentials. We tested whether the recently developed Environment-Dependent Interatomic Potential(EDIP) was suitable for ultra low energy ion implantation simulation, and found that point defects formation energies were in good agreement with other theoretical calculations, but the calculated vacancy migration energy was overestimated. Most of the damages that are produced by collision cascades are concentrated into amorphous-like pockets. Also, We upgraded MDRANGE code for silicon ion implantation process simulation. We simulated ultra-low energy boron ion implantation, 200eV, 500eV, and 1000eV respectively, and calculated boron profiles with silicon substrate temperature and tilt angle. We investigated that below 1000eV, channeling effect must be considered.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.19 no.7
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• pp.72-80
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• 2018

With the ever increasing advances in computers and their computing power, computational fluid dynamics(CFD) has become an essential engineering tool in the design and analysis of engineering applications. Accordingly, many universities have developed and implemented a course on CFD for undergraduate students. On the other hand, many professors have used industrial examples supplied by computational analysis software companies as CFD examples. This makes many students think of CFD as difficult and confusing. This paper presents a simple CFD example used in the department of mechanical design engineering of Kangwon National University and shows its effectiveness. Most students answered that a simple CFD example is more comprehensive than an industrial example. Therefore, it is necessary to develop simple computational analysis problems in the engineering education field.

• Journal of the Korean Chemical Society
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• v.52 no.1
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• pp.7-15
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• 2008

Molecular motion influencing the absorption spectrum of a chromophore in liquid is theoretically described by a quantum mechanical time correlation function. In the present paper, we developed a theoretical method to calculate such a quantum mechanical time-correlation function from a classical time-correlation function using semi-classical approximations. The calculated time-correlation function was combined with the second order cumulant expansion method to calculate the absorption spectrum of nile blue in acetonitrile. Reasonably good agreement with experimental spectrum was obtained. From the comparison with experimental spectrum, we concluded that the time scale of solvation dynamics of the system should be longer then 1ps and the first shell of solvent is the major contribution to the solvation dynamics.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.186.2-186.2
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• 2014

최근 친환경 에너지에 대한 관심이 증폭되면서 리튬이차전지에 대한 연구가 활발히 진행되고 있다. 특히 음극(anode) 물질의 경우 기존의 흑연(graphite)보다 이론적 용량이 약 10배 이상 높은 실리콘(Silicon)에 대한 관심이 매우 높다. 하지만 Si의 경우 리튬 충전거동 시 400% 이상의 부피팽창으로 몇 번의 충전/방전 싸이클(cycle)에 전극이 파괴되는 문제점을 지니고 있다. 이를 극복하기 위해 Si 나노선이 고려되고 있다. 우수한 전극특성을 갖는 Si 소재를 개발하기 위해서는 원자단위에서 Si 나노선의 리튬 충전 메커니즘을 살펴보는 것이 매우 중요하다. 하지만 기존의 시뮬레이션 기법으로는 Si 나노선의 볼륨팽창에 관한 메커니즘과 리튬 충전과정에서의 상변화(결정질에서 비정질) 과정을 설명하기는 기술적으로 매우 힘들다. 고전적인 분자동역학 방법의 경우 실제 나노스케일을 고려할 수 있지만, empirical potential로는 원자들간의 화학반응을 제대로 묘사할 수 없다. 한편 양자역학에 기반을 둔 제일원리방법의 경우 계산의 복잡성으로 현재의 컴퓨터 환경에서는 나노스케일에서 원자들의 동역학적인 거동을 연구하기 매우 힘들다. 우리는 이러한 문제를 해결하기 위해 실제 나노스케일에서 원자간 화학반응을 예측할 수 있는 Si-Li 시스템의 Reactive force field를 개발하였고, 분자동역학 계산방법을 이용하여 Si 나노선의 Li 충전 메커니즘을 규명하였다.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.20 no.3
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• pp.287-292
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• 2007

In general, the response of bulk material is independent of its size when it comes to considering classical elasticity theory. Because the surface to bulk ratio of the large solids is very small, the influence of surface can be negligible. But the surface effect plays important role as the surface to bulk ratio becomes larger, that is, the contribution of the surface effect must be considered in nano-size elements such as thin film or beam structure. Molecular dynamics computation has been a conventional way to analyze these ultra-thin structures but this method is limited to simulate on the order of $10^6{\sim}10^9$ atoms for a few nanoseconds, and besides, very time consuming. Analysis of structures in submicro to micro range(thin-film, wire etc.) is difficult with classical molecular dynamics due to the restriction of computing resources and time. Therefore, in this paper, the continuum-based method is considered to simulate the overall physical and mechanical properties of the structures in nano-scale, especially, for the thin-film.

• Proceedings of the Korean Society Of Semiconductor Equipment Technology
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• 2005.09a
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• pp.31-34
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• 2005

분자 위치제어 메모리 시스템에 대하여 고전적인 분자동역학을 이용하여 결합에너지 및 다양한 외부전압의 형태에 따른 셔틀 풀러렌 동작에 관하여 연구하였다. 단일 나노피포드 형(single-nanopeapod type)은 질화붕소 나노튜브(boron-nitride nano tube) 속에 세 개의 엔도풀러렌(endo-fullerene)과 양쪽 끝에 구리 전극이 채워져 있는 구조를 갖고 있는 구조를 갖고 있다. 결론적으로, 분자동역학 시뮬레이션 결과로부터 이 나노메모리 시스템은 비휘발성임을 알 수 있었다. 안정적인 bit 변화를 위해서는 단일 나노피포드 형은 0.1 eV/$\AA$ 외부전압이 필요로 함을 알 수 있었다.

• Journal of the Korean Vacuum Society
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• v.14 no.1
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• pp.40-48
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• 2005

Bucky shuttle memory systems were investigated by the classical molecular dynamics(MD) simulations. Energetics and operating response of the shuttle-memory-elements u?ere examined by MD simulations of the C/sub 60/ shuttle in the nanomemory systems under various external force fields. Single-nanopeapod type was consisting of three fullerenes encapsulated in (10, 10) boron-nitride nanotube and filled Cu electrode. Studied systems could be applied to nonvolatile memory. MD simulation results showed that the stable bit flops could be achieved from the external force fields of 0.1 eV/Å for single-nanopeapod type.

• Korean Journal of Mineralogy and Petrology
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• v.33 no.3
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• pp.143-152
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• 2020

Birnessite is a layered manganese oxide mineral with ~7 Å of d-spacing. Because of its high cation exchange capacity, birnessite greatly impacts the chemical compositions of ground water and fluids in sediment pores. Understanding the cation exchange mechanisms requires atomistic investigations of the crystal structures and coordination environments of hydrated cations in the interlayer. In this study, we conducted classical molecular dynamics (MD) simulations, an atomistic simulation method of computational mineralogy, for triclinic Na-birnessite and K-birnessite whose chemical formula are from previous experiments. We report our MD simulation results of the crystal structures, coordination environments of Na⁺ and K⁺, and the polytypes of birnessite and compare them with available experimental results. The simulation results well reproduced experimental lattice parameters and provided atomic level information for the interlayer cation and water molecule sites that are difficult to distinguish in X-ray experiments. We also report that the polytype of the Mn octahedral sheets is identical between Na- and K-birnessite, but the cation positions differ from each other, demonstrating a correlation between the coordination environment of the interlayer cations and the crystal lattice parameters. This study shows that MD simulations are very promising in elucidating ion exchange reactions of birnessite.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.10 no.1
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• pp.91-95
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• 2009

We investigated the characteristics of a capacitive nano-accelerometer based on carbon nanotube by means of classical molecular dynamics simulations. The position of the telescoping nanotube was controlled by the externally applied force and the feedback sensing was achieved from the capacitance change. Considering energy dissipation, the oscillation features of the nano-accelerometers were similar, regardless of their initial displacements. The capacitance variations, which were almost linearly proportional to the applied acceleration, were monitored within an error tolerance.