• Proceedings of the KSME Conference
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• 2004.04a
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• pp.537-541
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• 2004

Molecular dynamics simulation of nanolithography by AFM is conducted to study nucleation of various defects, and their subsequent development and interactions as well. During nanolithography via AFM, dislocation loops are emitted along the top surface, and resourceful defect interactions such as, formation of voids chain via the motion of a jog, and creations of extended nodes and Lomer-Cottrell Lock are observed.

• Journal of the KSME
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• v.44 no.3
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• pp.55-63
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• 2004

이 글에서는 마이크로와 나노스케일의 해석에 사용하는 수치모사 방법인 직접모사 몬테 카를로 (Direct Simulation Monte Carlo : DSMC)방법과 분자동역학(Molecular Dynamics: MD)과이 관계에 대하여 설명한다.

• Composites Research
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• v.33 no.4
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• pp.198-204
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• 2020

In this study, we employ the full atomistic molecular dynamics simulation and finite element homogenization method to predict the thermo-mechanical properties of nanocomposites including carbon nanotube bundle. As the number of carbon nanotubes within the single bundle increases, the effective in-plane Young's modulus and in-plane shear modulus decrease, and in-plane thermal expansion coefficient increases, despite the same volume fraction of carbon nanotubes. To investigate the thickness of interphase zone, we employ the radial density distribution. It is investigated that the interphase thickness is almost independent on the number of carbon nanotubes within the single bundle. It is assumed that the matrix and interphase are isotropic materials. According to the predicted thermo-mechanical properties of interphase zone, the Young's modulus and shear modulus of interphase zone clearly decrease, and the thermal expansion coefficient increases. Based on the thermo-mechanical interphase behavior, we developed the multiscale homogenization model to predict the thermo-mechanical properties of PLA nanocomposites that include the carbon nanotube bundle.

• Polymer(Korea)
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• v.28 no.4
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• pp.285-290
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• 2004

Nondestructive damage sensitivity of carbon nanotube(CNT) and nanofiber (CNF)/epoxy composites with their adding contents was investigated using electro-micromechanical technique. Carbon black (CB) was used only for the comparison with CNT and CNF. The fracture of carbon fiber was detected by acoustic emission (AE), which was correlated to the change in electrical resistance, ΔR under double-matrix composites (DMC) test. Stress sensing on carbon nanocomposites was performed by electro-pullout test under uniform cyclic loading. At the same volume fraction, the damage sensitivity for fiber fracture, matrix deformation and stress sensing were highest for CNT/epoxy composite, whereas for CB/epoxy composite they were the lowest among three carbon nanomaterials (CNMs). Damage sensitivity was correlated with morphological observation of carbon nanocomposites. Homogeneous dispersion among CNMs could be keying parameters for better damage monitoring. In this study, damage sensing of carbon nanocomposites could be evaluated well nondestructively by the electrical resistance measurement with AE.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.27 no.3
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• pp.137-145
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• 2014

We present a design sensitivity analysis(DSA) method for multiscale problems based on bridging scale decomposition. In this paper, we utilize a bridging scale method for the coupled system analysis. Since the analysis of full MD systems requires huge amount of computational costs, a coupled system of MD-level and continuum-level simulation is usually preferred. The information exchange between the MD and continuum levels is taken place at the MD-continuum boundary. In the bridging scale method, a generalized Langevin equation(GLE) is introduced for the reduced MD system and the GLE force using a time history kernel is applied at the boundary atoms in the MD system. Therefore, we can separately analyze the MD and continuum level simulations, which can accelerate the computing process. Once the simulation of coupled problems is successful, the need for the DSA is naturally arising for the optimization of macro-scale design, where the macro scale performance of the system is maximized considering the micro scale effects. The finite difference sensitivity is impractical for the gradient based optimization of large scale problems due to the restriction of computing costs but the analytical sensitivity for the coupled system is always accurate. In this study, we derive the analytical design sensitivity to verify the accuracy and applicability to the design optimization of the coupled system.

• Journal of the KSME
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• v.42 no.11
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• pp.71-76
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• 2002

• 기계와재료
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• v.17 no.4 s.66
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• pp.40-52
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• 2005

• Computational Structural Engineering
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• v.16 no.1
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• pp.68-72
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• 2003

• Journal of the Computational Structural Engineering Institute of Korea
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• v.20 no.3
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• pp.287-292
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• 2007

In general, the response of bulk material is independent of its size when it comes to considering classical elasticity theory. Because the surface to bulk ratio of the large solids is very small, the influence of surface can be negligible. But the surface effect plays important role as the surface to bulk ratio becomes larger, that is, the contribution of the surface effect must be considered in nano-size elements such as thin film or beam structure. Molecular dynamics computation has been a conventional way to analyze these ultra-thin structures but this method is limited to simulate on the order of $10^6{\sim}10^9$ atoms for a few nanoseconds, and besides, very time consuming. Analysis of structures in submicro to micro range(thin-film, wire etc.) is difficult with classical molecular dynamics due to the restriction of computing resources and time. Therefore, in this paper, the continuum-based method is considered to simulate the overall physical and mechanical properties of the structures in nano-scale, especially, for the thin-film.

• Journal of the Korean Society for Nondestructive Testing
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• v.30 no.5
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• pp.411-422
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• 2010

Self-sensing on micro-failure, dispersion degree and relating properties, of carbon nanotube(CNT)/epoxy composites, were investigated using wettability, electro-micromechanical technique with acoustic emission(AE). Specimens were prepared from neat epoxy as well as composites with untreated and acid-treated CNT. Degree of dispersion was evaluated comparatively by measuring volumetric electrical resistivity and its standard deviation. Apparent modulus containing the stress transfer was higher for acid-treated CNT composite than for the untreated case. Applied cyclic loading responded well for a single carbon fiber/CNT-epoxy composite by the change in contact resistivity. The interfacial shear strength between a single carbon fiber and CNT-epoxy, determined in a fiber pullout test, was lower than that between a single carbon fiber and neat epoxy. Regarding on micro-damage sensing using electrical resistivity measurement with AE, the stepwise increment in electrical resistivity was observed for a single carbon fiber/CNT -epoxy composite. On the other hand, electrical resistivity increased infinitely right after the first carbon fiber breaks for a single carbon fiber/neat epoxy composite. The occurrence of AE events of added CNT composites was much higher than the neat epoxy case, due to micro failure at the interfaces by added CNTs.