• Transactions of Materials Processing
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• v.12 no.3
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• pp.171-183
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• 2003

• Membrane Journal
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• v.24 no.5
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• pp.341-349
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• 2014

Molecular dynamics (MD) computer simulation is a very useful tool to calculate the trajectory and velocity of particles (generally, atoms), and thus to analyze the various structures and kinetic properties of atoms and molecules. For gas separation membranes, MD has been widely used for structure analysis of polymers such as free volume analysis and conformation search, and for the study of gas transport behavior such as permeability and diffusivity. In this paper, general methodology how to apply MD on gas separation membranes will be described and various related researches will be introduced.

• 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.

• Polymer(Korea)
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• v.35 no.4
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• pp.325-331
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• 2011

Molecular simulations via the molecular dynamics method have been carried out to an equation of state of penetrable-sphere model fluids over a wide range of packing fraction ${\phi}$ and finite repulsive energy ${\varepsilon}^*$. The resulting simulation data are compared to theoretical predictions from the two limiting cases of high- and low-penetrability approximations available in the literature. A good agreement between theoretical and simulation results is observed ill the case of ${\varepsilon}^*$ <3.0. However, for the highly repulsive energy systems of ${\varepsilon}^*{\geqq}3.0$, where the potential energy barrier is more than two times higher than the particle kinetic energy, a poor agreement is found due to the clustering formation and the non-continuum size effects in the dense systems of ${\phi}{\geqq}0.7$ and ${\varepsilon}^*$=6.0.

• 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.

• 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.

• Polymer(Korea)
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• v.35 no.6
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• pp.513-519
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• 2011

Molecular simulations via the molecular dynamics method have been carried out to investigate the dynamic collision properties of penetrable-sphere model fluids. The collision frequencies, the mean free paths, the angle distributions of the hard-type reflection and the soft-type penetration, and the effective packing fractions are computed over a wide range of the packing fraction ${\phi}$ and the repulsive energy ${\varepsilon}^*$. The soft-type collisions are dominated for lower repulsive energy systems, while the hardtype collisions for higher repulsive energy systems. Very interestingly, the ratio of the soft-type (or, the hard-type) collision frequency to the total collision frequency is directly related with the Boltzmann factor of acceptance (or rejection) probabilities in the canonical ensemble Monte Carlo calculations. Such dynamic collision properties are shown to be restricted for highly repulsive and dense systems of ${\varepsilon}^*{\geqq}3.0 $and ${\phi}{\geqq}0.7$, indicating the cluster forming structures in the penetrable-sphere model.