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

• Proceedings of the KSME Conference
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• 2007.05b
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• pp.1912-1915
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• 2007

The disjoining pressure is critical in modeling the transport phenomena in small scales. They are very useful in characterizing the non-continuum effects that are not negligible in heat and mass transports in the film of less than submicro-scales. We present he disjoining pressure of thin film absorbed on solid substrate using Molecular Dynamics Simulation (MD). The disjoining pressure with respect to the film thickness is accurately calculated in the resolution of a molecular scale. The characteristics of the pressure are discussed regarding the molecular nature of the fluid system like molecular diameter and intermolecular interaction. Also, the MD results are compared with those based on the macroscopic approximation of the slab-like density profile. Significant discrepancy is observed when the effective film thickness is less than several molecular diameter

• Transactions of Materials Processing
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• v.14 no.4 s.76
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• pp.319-326
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• 2005

In this study, the nano-deformation behavior of semi-solid Al-Si alloy was investigated using a molecular dynamics simulation as a part of the research on the surface crack behavior in thixoformed automobile parts. The microstructure of the grain-size controlled Al-Si alloy consists of primary and eutectic regions. In eutectic regions the crack initiation begins with initial fracture of the eutectic silicon particles and inside other intermetallic phases. Nano-deformation characteristics in the eutectic and primary phase of the grain-size controlled Al-Si alloy were investigated through the molecular dynamics simulation. The primary phase was assumed to be single crystal aluminum. It was shown that the vacancy occurred at the zone where silicon molecules were.

• Proceedings of the Korean Society of Precision Engineering Conference
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• 1993.10a
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• pp.83-88
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• 1993

Recently, the analysis of microcutting with submicrometer depth of cut is tried to get a more high quality surface product, but to get a valuable result another method instead of conventional finite element method must be considered because finite elment method is impossible for a very small focused region and mesh size. As the altermative method, Molecular Dynamics or Statics is suggested and acceoted in the field of microcutting, indentation and crack propagation. In this paper using Molecuar Dynamics simulation, the phenomena of microcutting with subnanometer chip thickness is studied and the cutting mechanism for tool edge configuration is evaluated. As the result of simulation the atomistic chip formation is achieved.

• Proceedings of the Materials Research Society of Korea Conference
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• 2011.05a
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• pp.9.1-9.1
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• 2011

나노입자는 벌크에 비해 월등히 큰 비표면적(surface-to-volume ratio)과 작은 사이즈에서 오는 양자효과로 인해 촉매나 나노 전자 소자 등 여러 분야에서 응용되고 있다. 특히 백금 나노입자는 수소나 메탄올의 산화, 산소환원 반응의 독보적인 촉매로서 연료전지의 산화극과 환원극의 촉매로 널리 활용되고 있다. 본 연구에서는 높은 가격의 백금의 사용량을 줄일 수 있는 합금 나노입자 촉매에 대한 연구의 일환으로 Pd, Au, Cu, Ag 등의 원소를 활용한 합금 나노입자에 대한 구조 및 열역학적 안정성에 대한 연구를 수행하였다. 다양한 합금에 대한 원자간 포텐셜을 개발하였고, 이를 기반으로 몬테카를로 및 분자동력학 시뮬레이션을 수행하여 Pd-Pt, Cu-Pt, Ag-Pt, Au-Pt 이원계 합금 나노입자의 다양한 원자 구조 및 형상에 따른 결합에너지와 열역학적 특성에 대하여 분석하였다.

• Proceedings of the Korean Society of Precision Engineering Conference
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• 1997.10a
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• pp.572-575
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• 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 Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2003.07a
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• pp.294-299
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• 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.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.33 no.2
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• pp.101-106
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• 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
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• 2010.04a
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• pp.562-565
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• 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
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• v.6 no.1
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• pp.53-60
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• 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.