• Proceeding of EDISON Challenge
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• 2017.03a
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• pp.110-117
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• 2017

Multiscale Simulation은 sub-nano scale의 전자 구조에서부터 macro scale의 multibody system에 이르기까지 다양한 시간/공간 스케일을 관통하는 시뮬레이션 기법이다. 즉, 전자수준에서의 변화로 인한 분자 전체의 구조 변화와 그에 따른 기능의 변화를 알 수 있는 simulation 방법으로 다양한 스케일에서 분자의 정보를 얻을 수 있다는 점에서 최근 중요하게 여겨지는 시뮬레이션 방법 중 하나이다. 따라서 본 연구에서는 몇 가지의 EDISON_CHEM 솔버들을 조합하여 Multiscale Simulation의 가능성을 제시하고자 한다. 또한, 세부적으로 양자계산 시에 어떤 이론을 선택하여 계산하면 더 정확한지, basis set 선택 시 발생하는 basis set superposition error(BSSE)로 인한 분자 수준의 물성의 오차는 어느정도 인지 알아보고자 했다. 본 연구에서는 비교적 간단하지만 온실 가스이자 에너지원으로 각광받고 있는 메탄을 대상으로 하였다. 다양한 시공간 스케일을 다루는 에디슨 솔버들 중에 양자 수준의 계산을 할 수 있는 솔버로는 "GAMESS"를 이용했고, 이 결과를 통해 분자 수준의 물성을 알아보기 위한 솔버로는 "사용자 지정 역장을 사용한 일반 분자동력학(general_MD)"과 "두가지 서로 다른 종류의 LJ입자에 대한 분자동력 시뮬레이션 프로그램(sejong_lj))"을 이용했다. 메탄의 상 전이 과정에 대한 연구 결과 Hartree fock (HF) self-consistent theory를 통해 얻은 force field 보다는 Second-order Møller-Plesset (MP2) perturbation theory로 얻은 force field가 더 정확한 상 전이 온도를 예측한다는 것을 메탄의 coarse-grained simulation을 통해 알 수 있었다. 또한, MP2 이론으로 구한 force field에서 BSSE를 보정해주면 실험적으로 구한 메탄의 상 전이 온도와 더 근사한 값의 시뮬레이션 결과를 얻을 수 있었다. 이를 통해 전자 간의 상호작용을 더 정교하게 계산하는 MP2 이론으로 force field를 구해서 BSSE를 보정해주면 계산의 결과가 정확해진다는 것을 알 수 있었으며 이것이 EDISON_CHEM의 솔버들로 가능하다는 것을 제시하였다.

• Proceedings of the KSME Conference
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• 2007.05a
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• pp.326-331
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• 2007

Large-scale molecular dynamics simulations are performed to verify the deformation characteristics of grain boundaries in nanolithography process. The copper substrate made of 200,000 atoms is constructed by two grains in different crystal orientations using dynamic relaxation method. The grain boundary is located in the middle of the substrate with $45\sim135$ degree angles. The plowing tip is made of diamond-like-carbon atoms in a variety of shapes. In the simulations, the generation, propagation, and accumulation of dislocations are observed inside the substrate. From the numerical results, we address the dynamic behavior of the grain boundaries as well as the frictional characteristics in terms of the morphology of initial grain boundaries.

• Proceedings of the Korean Society Of Semiconductor Equipment Technology
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• 2007.06a
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• pp.199-202
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• 2007

본 논문에서는 탄소나노튜브 기반 비휘발성 메모리 소자를 설계하고 분자동력학 방법을 이용하여 이중벽 탄소나노튜브 구성된 소자에 대하여 동작 특성을 분석하였다. 탄소나노튜브는 탄소-탄소 반데르발스 힘과 탄소나노튜브-금속 결합력 간의 균형점에서 국부적으로 안정화 되도록 하는 방법으로, 탄소나노튜브와 양쪽에서 간격을 두고 마주대하는 소스 및 드레인 전위를 조절함으로써 탄소나노튜브에 유도된 정전기인력으로 내부 탄소나노튜브의 움직임을 제어한다. 본 나노메모리 소자는 테라급 재기록 비휘발성 나노메모리(Rewritable Non-Volatile Nano-Memory)로 활용될 수 있으며, 2bit 뿐만 아니라 3bit 정보저장 소자로 활용될 수 있다. 분자동력학 결과는 정보저장 동안에 발생되는 탄소나노튜브와 금속전극 사이의 충돌은 메모리 소자의 동작 속도 및 비휘발성 특성에 매우 중대한 영향을 미치게 될 것을 알 수 있었다.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 2004.05a
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• pp.62-65
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• 2004

Recently, an approach for nanoscale deformation has been developed that couples the atomistic and continuum approaches using Finite Element Method (FEM) and Molecular Dynamics (MD). However, this approach still has problems to connect two approaches because of the difference of basic assumptions, continuum and atomistic. To solve this problem, an alternative way is developed that connects the quasimolecular dynamics (QMD) and molecular dynamics (MD). In this paper, we suggest the way to make and validate the MD-QMD coupled model.

• Transactions of the Korean Society of Mechanical Engineers
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• v.8 no.2
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• pp.178-183
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• 1984

The stresses in lubricants by external force lead to rise in temperature and drop in viscosty, and the performance of lubricants decrease by this phenomena. The processes of shear stress generation and relaxation are linear under light load condition but those are changed into nonlinearly over a certain limit of load and speed, and this phenomena influences to viscosty change. This study investigates dense fluid which carries property change for high shear rate by using molecular dynamics, and that result can be related to research a behavior of property change of lubricants under high speed and heavy load.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.28 no.5
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• pp.547-553
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• 2004

A hemispherical asperity moving over a flat plane is simulated based on classical molecular dynamics. The asperity and the plane consist of silicon atoms whose interactions are governed by the Tersoff three-body potential. The gap between the asperity and the plane is maintained to produce attractive normal force in order to investigate the adhesive friction and wear. The simulation focuses on the influence of crystallographic orientation of the contacting surfaces and the moving direction. It is demonstrated that the adhesive friction and wear are lower when crystallographic orientations of the contacting surfaces are different, and also depend on the moving direction relative to the crystal1ographic orientation.

• Proceedings of the Korean Society of Precision Engineering Conference
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• 2005.06a
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• pp.1337-1340
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• 2005

A rheology casting technology has some advantages compared with conventional forming processes such as die casting, squeeze casting and hot/cold forming. The liquid segregation is important on mechanical properties of materials using rheology casting. In this study, so, molecular dynamics simulations were performed for the control of liquid segregation. Because the dynamics of fluid flow about nano-scaled materials is completely different from continuum, molecular dynamics simulations were used. The behavior of particles was far from the truth according to boundary conditions in simple flow. But various movement of particles appear at two or more molecular simulations.

• Composites Research
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• v.24 no.2
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• pp.9-13
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• 2011

,In this paper, the symmetric axis parameter method, which was proposed to identify defects, dislocations and stacking fault, with perfect structures in the zinc-blende materials, was introduced as a way to distinguish between elastic and plastic deformation. LAMMPS, a molecular dynamics programme of Sandia National Laboratories, was used to perform nanoindentation simulation on silicon, a zinc-blende material. Defects in silicon (111) under spherical indentation showed the threefold pattern and the slip system in the form of ring crack. Also simulation results show good agreement with experimental results and existing theoretical analyses.

• Journal of the Mineralogical Society of Korea
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• v.31 no.1
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• pp.13-22
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• 2018

Aluminum silicates ($Al_2SiO_5$) undergo phase transitions among kyanite, andalusite, and sillimanite depending on temperature and pressure conditions. The minerals are often used as an important indicator of the degree of metamorphism for certain metamorphic rocks. In this study, we have applied classical molecular dynamics (MD) simulations and density functional theory (DFT) to the aluminum silicates. We examined the crystal structures as a function of applied pressure and the corresponding stabilities based on calculated enthalpies at each pressure. In terms of the lattice parameters, both methods showed that the volume decreases as the pressure increases as observed in the experiment. In particular, DFT results differed from experimental results by much less than 1%. As to the relative stability, however, both methods showed different levels of accuracy. In the MD simulations, a transition pressure at which the relative stability between two minerals reverse could not be determined because the enthalpies were insensitive to the applied pressure. On the other hand, in DFT calculations, the relative stability relation among the three minerals was consistent with experiment, although the transition pressure was strongly dependent on the choice of the electronic exchange-correlation functional.

• Asia-pacific Journal of Multimedia Services Convergent with Art, Humanities, and Sociology
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• v.8 no.6
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• pp.939-946
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• 2018

In this work, we present simple schematics for a three-terminal graphene-based nanoelectromechanical switch with the vertical electrode, and we investigated their operational dynamics via classical molecular dynamics simulations. The main structure is both the vertical pin electrode grown in the center of the square hole and the graphene covering on the hole. The potential difference between the bottom gate of the hole and the graphene of the top cover is applied to deflect the graphene. By performing classical molecular dynamic simulations, we investigate the nanoelectromechanical properties of a three-terminal graphene-based nanoelectromechanical switch with vertical pin electrode, which can be switched by the externally applied force. The elastostatic energy of the deflected graphene is also very important factor to analyze the three-terminal graphene-based nanoelectromechanical switch. This simulation work explicitly demonstrated that such devices are applicable to nanoscale sensors and quantum computing, as well as ultra-fast-response switching devices.