• 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 Vacuum Society
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• v.12 no.1
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• pp.25-34
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• 2003

Deposition behavior of hard amorphous carbon film was investigated by molecular dynamic simulation using Tersoff potential which was suggested for the interaction potential between carbon atoms. When high energy carbon atoms were collided on diamond (100) surface, dense amorphous carbon film could be obtained. Physical properties of the simulated carbon film were compared with those of the film deposited by filtered cathodic arc process. As in the experimental result, the most diamond-like film was obtained at an optimum kinetic energy of the incident carbon atoms. The optimum kinetic energy was 50 eV, which is comparable to the experimental observation. The simulated film was amorphous with short range order of diamond lattice. At the optimum kinetic energy condition, we found that significant amount of carbon atom were placed at a metastable site of distance 2.1 $\AA$. By melting and quenching simulation of diamond lattice, it was shown that this metastatic peak is Proportional to the quenching rate. These results show that the hard and dense diamond-like film could be obtained when the localized thermal spike due to the collision of high energy carbon atom can be effectively dissipated to the lattice.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.30 no.5
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• pp.15-23
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• 2002

For molecular dynamics requires high-performance computers or supercomputers to handle huge amount of computation, it is not until recent days that the application of molecular dynamics to materials fracture simulations draw some attention from many researchers. With the recent advent of high-performance computers, computation intensive methods become more tractable than ever. However, carrying out materials simulation on high-performance computers costs too much in general. In this study, a PC cluster consisting of multiple commodity PCs is established and computer simulations of materials with cracks are carried out on it via molecular dynamics technique. The effect of the number of nodes, speedup factors, and communication time between nodes are measured to verify the performance of the PC cluster. Upon using the PC cluster, materials fracture simulations with more than 50,000 molecules are carried out successfully.

• Proceedings of the KSME Conference
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• 2007.05a
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• pp.343-348
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• 2007

Molecular dynamics study of thermal NIL (Nano Imprint Lithography) process is performed to examine stamp-resist interactions. A layered structure consists of Ni stamp, poly-(methylmethacrylate) thin film resist and Si substrate was constructed for isothermal ensemble simulations. Imposing confined periodicity to the layered unit-cell, sequential movement of stamp followed by NVT simulation was implemented in accordance with the real NIL process. Both vdW and electrostatic potentials were considered in all non-bond interactions and resultant interaction energy between stamp and PMMA resist was monitored during stamping and releasing procedures. As a result, the stamp-resist interaction energy shows repulsive and adhesive characteristics in indentation and release respectively and irregular atomic concentration near the patterned layer were observed. Also, the spring back and rearrangement of PMMA molecules were analyzed in releasing process.

• Proceedings of the KSME Conference
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• 2007.05a
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• pp.337-342
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• 2007

In this study, molecular dynamics simulation of nano imprint lithography in which patterned stamp is pressed onto amorphous polyethylene(PE) surface are performed to study the behaviour of polymer. Force fields including bond, angle, torsion, and Lennard Jones potential are used to describe the inter-molecular and intra-molecular force of PE molecules and stamp, substrate. Periodic boundary condition is used in horizontal direction and canonical NVT ensemble is used to control the system temperature. As the simulation results, the behaviour of polymer is investigated during the imprinting process. The mechanism of polymer deformation is studied by means of inspecting the surface shape, volume, density, atom distribution. Deformation of the polymer resist was found for various of the stamp geometry and the alignment state of the polymer molecules.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.336-336
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• 2010

우주용 고분자 재료의 기체방출 특성에 대한 측정 및 분석은 위성의 운용 시 방출된 분자에 의한 오염 거동을 예측하기 위한 전산 모사에 필요하다. 일반적으로 우주용 재료의 기체 방출량을 측정하는 방법으로는 TML(Total Mass Loss) 및 CVCM(Collected Volatile Condensible Material) 등이 규정되어있으나 이 방법들은 단지 측정 전과 후의 질량 차이만을 규정하고 있어서 시간에 따른 기체방출 양상을 분석하기 어렵다. 유량법(Throughput method)은 시료를 진공 용기에 넣고 일정한 배기속도로 배기하면서 측정한 압력 값으로부터 기체방출량을 얻는 방법이다. 유량법을 이용하면 시간에 따른 기체방출특성 뿐만 아니라 측정 전 후의 질량 차이도 측정 및 분석할 수 있다. 본 연구에서는 이 유량법을 이용하여 측정한 우주용 재료의 기체방출 특성을 분석하고, 이로부터 분자오염 거동을 예측하기 위한 전산 모사에 필요한 입력 데이터를 추출하였다. 이때 기체방출 데이터는 간단한 1차 탈착 곡선의 조합으로 근사하였다.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.08a
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• pp.22-22
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• 2010

배기속도 2500 L/s, 최고진공도 $10^{-10}$ mbar를 구현할 대용량 복합 분자펌프 설계를 위한 3차원 유동해석을 실시하였다. 진공도가 $10^{-5}$ mbar 이상이 되는 고진공도에서는 Knudsen 수가 $10^2{\sim}10^7$에 이르러 분자간 충돌을 거의 무시할 수 있게 되며, 이때의 유체해석 방법으로서는 통상 희박기체 해석법으로 많이 쓰이는 Direct simulation Monte Carlo 방법보다, 충돌이 없는 분자의 자유운동을 모사하는 Monte Carlo 방법이 더 적합하게 된다. 본 연구에서는 다단계 rotor와 stator로 구성되는 복합분자 내 유동장에 Monte Carlo 해석법을 적용하여 유동해석을 실시하였다. 먼저 2차원 해석을 실시하여 분자펌프의 성능에 중요한 영향을 미치는 설계변수들을 도출하고, 이 설계변수들의 최적값을 다양한 3차원 유동해석을 통해 도출하였다. 해석결과는 펌프설계에 적용되어 펌프 성능시험결과를 통해 확증된다.

• Proceedings of the Korean Vacuum Society Conference
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• 2003.08a
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• pp.139-139
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• 2003

• 한국연소학회:학술대회논문집
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• 2001.06a
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• pp.3-8
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• 2001

LBM은 분자 운동을 직접 모사하지 않고 통계 역학적 원리에 기초하여 주어진 격자 구조 아래서 입자들의 단순 이동, 충돌 과정의 반복에 의해 유동을 모사하는 방법이다. 이미 다양한 열유동 현상들에 대한 응용 결과가 발표되었으며 병렬화, 단순한 프로그래밍 등의 장점으로 인해 앞으로 연소, 다상 유동, micro/nano 스케일 유동 등의 해석에 많은 가능성을 지니고 있다. 아직 국내에서는 이에 대한 소개가 제대로 이루어지지 못해 관련 분야의 연구자들이 충분한 관심을 갖고 있지 않은 것으로 생각되어 본 논문에서 LBM 방법에 대한 개략적인 소개를 시도하였다.

• Composites Research
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• v.31 no.6
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• pp.371-378
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• 2018

In this study, the thermoelastic properties of poly lactic acid (PLA) based nanocomposites are predicted by molecular dynamics (MD) simulation and a micromechanics model. The stereocomplex mixed with L-lactic acid (PLLA) and D-lactic acid (PDLA) is modeled as matrix phase and a single walled carbon nanotube is embedded as reinforcement. The glass transition temperature, elastic moduli and thermal expansion coefficients of pure matrix and nanocomposites unit cells are predicted though ensemble simulations according to the hydrolysis. In micromechanics model, the double inclusion (D-I) model with a perfect interface condition is adopted to predict the properties of nanocomposites at the same composition. It is found that the stereocomplex nanocomposites show prominent improvement in thermal stability and interfacial adsorption regardless of the hydrolysis. Moreover, it is confirmed from the comparison of MD simulation results with those from the D-I model that the interface between CNT and the stereocomplex matrix is slightly weak in nature.