• Journal of the Korean Vacuum Society
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• v.11 no.1
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• pp.59-67
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• 2002

The structures and properties of Cu nanowires have been investigated using molecular dynamics simulations. Cylindrical multi-shell Cu nanowires maintain their structures at room temperature and their structural properties are different from the structural properties of nanowires with face-centered-cubic structure. The results from nanopillar and tensile testing of cylindrical multi-shell Cu nanowire showed structures related to pentagonal needle-like crystal structures. Since the subunits of pentagonal nanowire with needle-like crystal are face-centered-cubic structure, pentagonal multi-shell nanowires are stable one-dimensional structures in nanostructured materials.

• 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.

• 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.

• Korean Journal of Materials Research
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• v.16 no.2
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• pp.92-98
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• 2006

Molecular dynamics simulations were performed to study interface structures between an $Al_2O_3$ crystalline phase and a interface phase of $CaAl_2Si_2O_8$. We calculated atomic structures and excess interface energies in systems with different thicknesses of the interface film. It was found that excess interface energies at first readily decreased with increasing film thickness, but increased for larger thicknesses of more than 2 nm. The excess energies of $Al_2O_3/CaAl_2Si_2O_8$ interfaces exhibit a minimum at a thickness around 1 nm. In this range of film thicknesses, the atoms in the interface film show a short-range ordered structure and slow diffusion rather than the random structure and rapid diffusion expected to an observation of an equilibrium thickness for interface films in ceramics.

• Journal of the Korean Ceramic Society
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• v.34 no.7
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• pp.713-721
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• 1997

Molecular dynamic (MD) simulations with new interatomic potential function including the covalent bond were performed on the phase transition of $\alpha$-quartz-type GeO2 under high pressure. The optimized crystal structure and the pressure dependence of the lattice constant showed higher reproducibility than the previous models and were in very good agreement with the experimental data. A phase transition of $\alpha$-quartz and $\alpha$-quartz-type GeO2 by simulation was found approximately 24 GPa and 6-7 GPa, respectively. This phase transition involved an abrupt volume shrinkage and showed 4-6 coordination mixed structure with the increasing in the coordination number of cation.

• Membrane Journal
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• v.12 no.4
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• pp.207-215
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• 2002

The hindered diffusion in confined spaces is an important phenomenon to understand in a micro-scale the filtration mechanism determined by the particle motion in membrane pores. Compared to the case of spherical colloids, both the theoretical investigations and the experiments on the hindered diffusion of polyelectrolytes is actually more difficult, due to lots of relevant parameters resulting from the complicated conformational properties of the polyelectrolyte chain. We have successfully performed the Brownian dynamics simulations upon a single polyeiectrolyte confined in a slit-like pore, where a coarse-grained bead-spring model incorporated with Debye-Huckel interaction is properly adopted. For the given sizes of both the polyelectrolyte and the pore width, the hindered diffusion coefficient decreases as the solution ionic concentration decreases. It is evident that a charge effect of the pore wall enhances the hindered diffusion of polyelectrolyte. Simulation results allow us to make sense of the diffusive transport through the micro-pore, which is restricted by the influences of the steric hindrance of polyelectrolytes as well as the electrostatic repulsion between the polyelectrolytes and pore wall.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.7 no.2
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• pp.168-174
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• 2006

We investigated field-effect ion-transport devices based on carbon nanotubes by using classical molecular dynamics simulations under applied external force fields, and we present model schematics that can be applied to the nanoscale data storage devices and unipolar ionic field-effect transistors. As the applied external force field is increased, potassium ions rapidly flow through the nanochannel. Under low external force fields, thermal fluctuations of the nanochannels affect tunneling of the potassium ions whereas the effects of thermal fluctuations are negligible under high external force fields. Since the electric current conductivity increases when potassium ions are inserted into fullerenes or carbon nanotubes, the field effect due to the gate, which can modify the position of the potassium ions, changes the tunneling current between the drain and the source.

• Proceedings of the Korean Vacuum Society Conference
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• 2000.02a
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• pp.168-168
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• 2000

Yamada 등의 덩어리 증착에 관한 연구 이후 낮은 기판 온도에서 결정성이 뛰어난 금속박막성장(thin film growth)을 얻을 수 있는 방법으로 최근 덩어리 증착(cluster depositon) 방법에 관하여 많은 연구들이 진행되어 덩어리 충돌이 원자 충돌인 경우와 큰 차이를 보이는 결과를 얻었으며, 덩어리 증착시 기판 내부에 점결함(point defect)이 발생되지 않는다는 중요한 결과를 얻었다. 금속 덩어리를 사용한 금속박막성장은 높은 박막성장속도와 뛰어난 구조 재배열 효과를 얻을 수 있으며 기판의 격자 손상을 감소시키기 때문에 향후 나노미터 소자 개발에 응용성이 클 것으로 예상된다. 그러나 금속 덩어리와 금속 표면사이의 상호작용에서 발생되는 기본적인 역학(mechanism)은 분명하게 알려져 있지 않다. 지금까지 알루미늄 덩어리의 원자구조와 특성에 관한 연구는 수행되어졌지만 (4,5), 알루미늄 덩어리 증착에 관한 연구는 수행되지 않았다. 본 연구에서는 13~177개로 이루어진 큰 알루미늄 덩어리들의 증착에 관하여 Md(molecular dynamics) 방법을 사용하여 연구하였다. MD 시뮬레이션을 사용하여 덩어리 증착시 기판 표면과의 충돌 초기에 나타나는 덩어리 내부 원자들의 상관충돌효과(correlated collisions effect)에 의하여 덩어리 크기에 따른 증착현상과 여러 물리적 현상들을 관찰하였다. 덩어리 총 에너지가 증가할수록 기판의 최고 온도는 증가하며, 덩어리 크기가 클수록 상관충돌효과가 커지기 때문에 덩어리의 총 에너지에 다른 최고 증가 비율은 적어졌다. 시간에 따른 비정렬 원자수(disordered atom number) 비교를 통하여 덩어리가 클수록 구조 재배열이 더 잘 이루어진다는 것을 알 수 있었고, 원자당 에너지가 클수록 덩어리 원자들이 기판 내부로 더 깊이 들어갔고, 덩어리 크기가 클수록 상관충돌효과로 인하여 덩어리 원자들이 기판 내부로 더 깊이 들어가는 것을 알 수 있었고, 덩어리 크기가 클수록 상관충돌효과는 커지고 더욱 부드러운 증착이 이루어졌으며, 무엇보다도 덩어리 증착시 표면에서 구조 재배열이 잘 이루어지는 특징을 살펴볼 수 있었다. 이러한 알루미늄 덩어리를 생성하여 증착할 수 있을 경우, 뛰어난 재배열 효과를 이용하여 품질이 향상된 반도체 소자를 제조할 수 있을 것으로 사료된다.