• Journal of the Computational Structural Engineering Institute of Korea
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• v.34 no.4
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• pp.191-197
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• 2021

To calculate the induced charge of atoms in molecular dynamics, linear equations for the induced charges need to be solved. As induced charges are determined at each time step, the process involves considerable computational costs. Hence, an efficient method for calculating the induced charge distribution is required when analyzing large systems. This paper introduces the Uzawa method for solving saddle point problems, which occur in linear systems, for the solution of the Lagrange equation with constraints. We apply the accelerated Uzawa algorithm, which reduces computational costs noticeably using the Schur complement and preconditioned conjugate gradient methods, in order to overcome the drawback of the Uzawa parameter, which affects the convergence speed, and increase the efficiency of the matrix operation. Numerical models of molecular dynamics in which two gold nanoparticles are placed under external electric fields reveal that the proposed method provides improved results in terms of both convergence and efficiency. The computational cost was reduced by approximately 1/10 compared to that for the Gaussian elimination method, and fast convergence of the conjugate gradient, as compared to the basic Uzawa method, was verified.

• Membrane Journal
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• v.33 no.6
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• pp.447-453
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• 2023

The performance of computer systems and the development of various computer simulation programs have made it possible to analyze chemical systems composed of more complex elements, and accordingly, research using molecular dynamics simulation is being actively conducted. Research on calculating the gas permeation characteristics of polymer membranes by molecular dynamics, which was previously conducted mainly through experiments, is receiving attention for gas barrier membranes used in food packaging and pharmaceuticals. Recently, there has been a report that a gas barrier effect appears when a coating film is made using silk fibroin, and in this study, a study was conducted using molecular dynamics simulation to confirm whether an oxygen barrier effect appears when a composite film is made using silk fibroin. We built a single model, calculated the gas permeation characteristics, and compared it with the experimental value to confirm that the model reflects the actual experimental results. Actual composite membrane models were then built and the gas movement path within the polymer was analyzed. As a result, oxygen molecules were found that they could not pass through and was blocked in the fibroin region. Therefore, the composite membrane with silk fibroin has excellent oxygen barrier property and is expected to be useful in food packaging, etc.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.15 no.4
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• pp.162-167
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• 2005

As the properties of porous materials during the drying process relate to the atomistic defects of heterogeneous materials such as dislocation, grain, grain boundary, pore, etc., the knowledge of nano-scale analysis is needed in order to accurately analyze the drying process for porous materials. In this study, the atomic behavior of porous materials Is statically predicted by using the molecular dynamics simulation and the nano-scale material properties are computed. The elastic modulus, thermal expansion coefficient, and volumetric heat capacity numerically found from the molecular dynamics simulation are compared with those of experiment and theory and proved the accuracy.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.41 no.6
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• pp.429-434
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• 2017

A molecular-continuum hybrid method was developed to simulate microscale and nanoscale fluids where continuum fluidics cannot be used to predict Couette flow. Molecular dynamics simulation is used near the solid surface where the flow cannot be predicted by continuum fluidics, and Navier-Stokes equations are used in the other regions. Numerical simulation of Couette flow was performed using the hybrid method to investigate the effect of solid-liquid interaction and surface roughness in a nanochannel. It was found that the solid-liquid interaction and surface roughness influence the boundary condition. When the surface energy is low, slippage occurs near the solid surface, and the magnitude of slippage decreases with increase in surface energy. When the surface energy is high, a locking boundary condition is formed. The roughness disturbs slippage near the solid surface and promotes the locking boundary condition.

• Journal of Energy Engineering
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• v.18 no.2
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• pp.125-131
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• 2009

Physical characteristics of metals such as hardness, wear-resistance and corrosion-resistance can be artificially controlled by ion implantation. The interaction between ion and solid surface was modeled in molecular scale and simulated by the molecular dynamics method in order to understand the ion implantation mechanism. From the microscopic point of view, the molecular behaviors were observed for improving characteristics of ion implantation. For these purposes, the implantation mechanism and the influences of incident energy, surface temperature and molecular weight were discussed in this study. As the results, the penetration probability was even decreased if incident energy was exceeded any values in the case of high temperature of solid surface. Moreover, it was confirmed that ion implantation into solid surface with amorphous state could be more effective for some conditions.

• Proceedings of the KSME Conference
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• 2007.05a
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• pp.518-520
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• 2007

Since all essential property of semiconductor materials are structure-sensitive, the understanding of the deformation mechanism and the deformed structure which can be formed in the nanometer-scale devices is very crucial. To investigate the deformation mechanism and the corresponding structures, nanometer-scale contact loading simulations are carried out using molecular dynamics in silicon and gallium-arsenide.

• Proceedings of the Korean Society Of Semiconductor Equipment Technology
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• 2006.10a
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• pp.31-34
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• 2006

(5n,5n) CNT 로 이루어져 있는 삼중벽 CNT(Carbon Nano Tube) 오실레이터의 진동을 분자동역학 시뮬레이션을 통해 연구하였다. 삼중벽 CNT 오실레이터의 진동수는 이중벽 CNT 오실레이터의 진동수보다 더 높은 것으로 관찰되었다.

• Proceedings of the KSME Conference
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• 2004.04a
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• pp.1382-1387
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• 2004

From the viewpoint of a macro state, there is no thermal boundary resistance (TBR) at an interface if both surfaces at an interface are perfectly contacted. However, recent molecular dynamics (MD) studies reported that there still exists the TDR at the interface in an ideal epitaxial superlttice. Our previous studies suggested the model to predict the TBR not only quantitatively also qualitatively in superlattices. The suggested model was based on the classical theory of a wave reflection, and provided highly satisfactory results for an engineering purpose. However, it was not the complete model because our previous model was derived by considering only the effects from a mass ratio and a potential ratio of two species. The interaction of two species presented by the Lennard-Jones (L-J) potential is governed by the mutual ratio of the masses, the potential well depths, and the diameters. In this study, we performed the preliminary simulations to investigate the effect resulting from the diameter ratio of two species for the completion of our model and confirmed that it was also a ruling factor to the TBR at an interface in superlattices.

• Composites Research
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• v.37 no.1
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• pp.32-39
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• 2024

Solid-state hydrogen storage is gaining prominence as a crucial subject in advancing the hydrogen-based economy and innovating energy storage technology. This storage method shows superior characteristics in terms of safety, storage, and operational efficiency compared to existing methods such as compression and liquefied hydrogen storage. In this study, we aim to evaluate the solid hydrogen storage performance on the nanotube surface by various structural design factors. This is accomplished through molecular dynamics simulations (MD) with the aim of uncovering the underlying ism. The simulation incorporates diverse carbon nanotubes (CNTs) - encompassing various diameters, multi-walled structures (MWNT), single-walled structures (SWNT), and boron-nitrogen nanotubes (BNNT). Analyzing the storage and effective release of hydrogen under different conditions via the radial density function (RDF) revealed that a reduction in radius and the implementation of a double-wall configuration contribute to heightened solid hydrogen storage. While the hydrogen storage capacity of boron-nitrogen nanotubes falls short of that of carbon nanotubes, they notably surpass carbon nanotubes in terms of effective hydrogen storage capacity.

• Proceedings of the Computational Structural Engineering Institute Conference
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• 2009.04a
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• pp.34-37
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• 2009

본 논문에서는 원자적 계산(atomistic calculation)을 이용한 나노박막의 평형상태(self-equilibrium state)에 대한 해석기법을 제시한다. 두께가 얇은 나노박막은 표면 응력(surface stress)에 의한 영향으로 원자간 거리가 벌크상태의 거리보다 작아진다. 두께가 얇은 나노박막에서의 원자 사이의 거리는 표면 응력과 탄성계수들의 표현식으로 계산이 가능하며, 본 논문에서는 {100}, {111}, {110} 표면을 가지는 나노박막의 평형상태의 해석을 위한 해석적 방법을 제시한다. 원자 사이의 거리를 계산하기 위해서는 보다 정확한 표면 응력의 계산방법이 필요하다. 본 연구에서는 나노박막의 평형상태에 대한 해석을 위해 surface relaxation model을 제시하고, 이 모델을 이용하여 표면응력(surface stress)과 표면강성계수(surface stiffness tensor)와 같은 surface parameter의 계산을 수행한다. 본 논문에서 제시된 surface relaxation model을 검증하기 위하여 분자동역학 전산모사(molecular dynamics simulation)의 수치 결과를 제시하고, 본 연구에서 계산한 equilibrium strain과 비교 검증한다.