• Transactions of the Korean Society of Mechanical Engineers A
• /
• v.23 no.7 s.166
• /
• pp.1223-1230
• /
• 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 Korean Society of Precision Engineering Conference
• /
• 1997.10a
• /
• pp.572-575
• /
• 1997

The embedded atom method based on density functional theory was developed as a new means for calculating ground state properties of realistic metal system by Murray S. Daw, Stephen M. Foiles and Michael I. Baskes. In the paper, we had corrected constitutive formulae and parameters on the nickel for the purpose of doing Embedded Atom Method analysis. And then we have computed the properties of the nickel on the fundamental scale of the atomic structure. In result, simulated ground state properties, such as the lattice constant, elastics constants and sublimation energy, show good agreement with Daw's simulation data and with experimental data.

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

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
• /
• 2003.07a
• /
• pp.294-299
• /
• 2003

We have investigated the structures of copper nanowires encapsulated in carbon nanotubes using a structural optimization process applied to the steepest descent method. The results showed that the stable morphology of the cylindrical ultrathin copper nanowires in carbon nanotubes is multishell packs consisted of coaxial cylindrical shells. As the diameter of copper nanotubes increased, the encapsulated copper nanowires have the face centered cubic structure as the bulk. Both the semiclassical orbits in a circle and the circular rolling of a triangular network can explain the structures of ultrathin multishell copper nanowires encapsulated in carbon nanotubes.

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

• Transactions of the Korean Society of Mechanical Engineers B
• /
• v.33 no.2
• /
• pp.101-106
• /
• 2009

The disjoining pressure is an important physical property in modeling the small-scale transport phenomena on thin film. It is a very useful definition in characterizing the non-continuum effects that are not negligible in heat and mass transport of the film thinner than submicro-scales. We present the calculated values of disjoining pressure of He, Kr and Xe thin films absorbed on graphite substrate using Molecular Dynamics Simulation (MD). The disjoining pressure is accurately calculated in the resolution of a molecular scale of the film thickness. The characteristics of the pressure are discussed regarding the molecular nature of the fluid system such as molecular diameter and intermolecular interaction parameters. The MD results are also compared with those based on the continuum approximation of the slab-like density profile and the results on other novel gases in the previous study. The discrepancies of the continuum model with MD results are shown in all three configurations and discussed in the view point of molecular features.

• Proceedings of the Computational Structural Engineering Institute Conference
• /
• 2010.04a
• /
• pp.562-565
• /
• 2010

본 논문에서는 유한요소법을 이용하여 두 개의 층으로 이루어진 Si/SiGe 나노스프링의 기하학적 형상에 대한 연구가 수행된다. 나노스프링의 기하학적 형상에 영향을 미치는 주 설계요소로는 두께, 폭, 길이, 격자방향 등이 있으며, 두 개의 층으로 이루어진 Si/SiGe 박막이 나노스프링의 형상을 가지게 되는 주원인으로는 두 개의 층 경계면에서 발생하는 misfit strain이 있다. 본 연구에서는 두께, 폭, 길이, 격자방향 등의 설계요소를 변화시켜가면서 mistif strain에 의한 나노스프링의 곡률 변화에 대한 해석 결과가 제시된다. 또한 해석 결과의 검증을 위해 해석해의 결과와 분자동력학 전산모사 결과가 함께 제시된다.

• Journal of the Korea Society for Simulation
• /
• v.6 no.1
• /
• pp.53-60
• /
• 1997

Results from a nonequilibrium molecular dynamics (NEMD) simulation are presented for an argon liquid subject to a shear flow. The segmented molecular dynamics method and the subtraction technique used in NEMD program to reduce the thermal fluctuation noise in data are studied with different shear rates. The standard deviation in the shear stress reduced from 0.030 to 0.004 by the segmented molecular dynamics method for 50 repeated segments. On the other hand, the standard deviation of the data remained the same when the subtraction technique was applied, where as the results of shear stress by constant value in a random way.

• Proceedings of the IEEK Conference
• /
• 2000.06b
• /
• pp.306-309
• /
• 2000

In this work, we investigated A1 cluster deposition on Al (100) surface using molecular dynamics simulation. A result of simulations showed that large cluster with low energy was proper for good surfaced-films without craters at the low temperatures. We investigated the maximum substrate temperature and the time taken for substrate temperature to reach its maximum as a function of cluster size in the case of the same total energy and in the case of the same energy Per atom. The correlated collisions play an important role in interaction between energetic cluster and surface, and as cluster size and cluster energy increases, the correlated collisions effect affects interaction between energetic cluster and surface.

• Proceeding of EDISON Challenge
• /
• 2016.03a
• /
• pp.120-125
• /
• 2016

용매화 된 이온들간의 상호작용은 화학을 비롯한 여러 분야에서 중요하게 다뤄지고 있다. 계산화학에 있어 다양한 용매에 용매화 된 이온들간의 상호작용은 분자동력학 시뮬레이션(MD)을 이용한 PMF 계산을 통해 많이 연구되어 왔는데, 본 그룹에서는 물을 표현할 수 있는 다양한 모델과 Salt solution 하에 Na+ 이온과 Cl- 이온 사이 상호작용을 PMF 계산을 통해 알아보았다. 첫 번째로 Polarizable water model인 Tip4p-fq를 사용한 PMF 계산 결과는 아직 진행 중에 있으며 결과적으로는 기본적으로 CHARMM water force field에서 제공해주는 Tip3p 모델 및 양자계산 방법 중 하나인 Ab initio를 이용한 결과와 비교, 분석 할 예정이다. 두 번째로 1M/2M/5M Salt solution의 서로 다른 농도를 사용하여 시뮬레이션 한 결과 1M과 2M에서는 물 속에서 시뮬레이션 한 결과와 큰 차이가 없었으나 농도가 짙은 5M 용매 내에선 $Na^+$이온과 $Cl^-$이온 사이 거리가 멀어질수록 주변 Salt에 영향을 받는 것을 확인 할 수 있었다. 결론적으로 본 연구를 진행함으로써 우리는 서로 다른 전하를 갖는 이온 사이 상호작용에 대한 이해를 더 높일 수 있었다.