• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.53-65
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• 2013

두 물질의 단순 혼합물에서 각 물질이 어떤 상을 가지고 행동하는지는 순수 과학은 물론이고 그것을 적용하는 공학에서도 역시 중요하다. 계를 표현하는 여러 가지 방법이 있지만, Lennard-Jones potential이 그 중 가장 단순하면서도 효과적이기 때문에 널리 쓰인다. 이 연구는 입자간의 에너지가 Lennard-Jones potential로 표현된 혼합물의 상변화를 Chemworks2의 "Mixed LJ particles MD" 프로그램으로 모사 실험 하고, 그 결과를 방사 분포 함수를 통해 분석했다. 분석을 통해서 Lennard-Jones 상수가 다른 두 가지의 경우에 대하여 각각 혼합물의 온도와 밀도 변화에 따른 상변화가 다르게 나타나는 것을 보였다.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.52-52
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• 2010

Amorphous carbon films have a variety of potential applications. In most such applications film properties are crucial and highly dependent on the film growth conditions. We here investigate the atomic structure of the films, which is generated at various incidence angles, using the classical molecular dynamics. Varying incidence angle of the deposited carbon atoms, different level of sp hybridization and porosity of the film are captured in our model. As the incidence angle becomes glancing, subplantation of the deposited carbon in vertical direction is significantly reduced, rather bouncing back of the incident carbon with slight modification of surface structure is mainly occurred at the early stage of the film growth. As the surface becomes rougher, shadowing effect at these glancing incidences also becomes more significant, which tends to cause asymmetrical and columnar structure. We describe incidence angle dependence of the evolution of the atomic structure of the film and its corresponding properties.

• Multiscale and Multiphysics Mechanics
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• v.1 no.1
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• pp.65-76
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• 2016

In this study, an influence of local variation of nanoparticulate volume fraction on the homogenized elastic properties is investigated. It is well known that interface effect is dependent on the radius and volume fraction of reinforced nanofillers. However, there is no study on the multiscale modeling and analysis of polymer nanocomposites including polydispersed nanoparticles with consideration of interphase zone, which is dependent on the volume fraction of corresponding nanoparticles. As results of numerical examples, it is confirmed that an influence of local variation of nanoparticulate volume fraction should be considered for non-dilute system such as cluster of nanoparticles. Therefore representative volume element analysis is conducted by considering local variation of nanoparticle volume fraction in order to analyze the practical size of cell including hundreds of nanoparticles. It is expected that this study could be extended to the multiparticulate nanocomposite systems including polydispersed nanoparticles.

• Applied Microscopy
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• v.50
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• pp.19.1-19.9
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• 2020

Deformation twinning, one of the major deformation modes in a crystalline material, has typically been analyzed using generalized planar fault energy (GPFE) curves. Despite the significance of these curves in understanding the twin nucleation and its effect on the mechanical properties of crystals, their experimental validity is lacking. In this comparative study based on the first-principles calculation, molecular dynamics simulation, and quantitative in-situ tensile testing of Al nanowires inside a transmission electron microscopy system, we present both a theoretical and an experimental approach that enable the measurement of a part of the twin formation energy of the perfect Al crystal. The proposed experimental method is also regarded as an indirect but quantitative means for validating the GPFE theory.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.14 no.3
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• pp.115-122
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• 2004

When porous materials are dried, the particles flocculate into fish-net structure in gel phase. In order to exactly analyze the stress distribution of porous materials during drying process, the elastic tensor of microscopic gel structures has to be predicted considering pore shapes as well as porosities of porous materials. The elastic characteristics of porous materials associated with porosities were predicted analyzing microscopic gel structures with circular and cross pores via homogenization method and the drying processes of the electric porous ceramic insulator were simulated using finite element method (FEM). Comparing analysis results between consideration and negligence of pores, the deformed shape and distributions of temperature and moisture were similar but the residual stress was significantly different.

• Korean Journal of Materials Research
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• v.19 no.2
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• pp.79-84
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• 2009

A series of experiments demonstrated that an addition of Ag into $(Cu_{0.5}Zr_{0.5})_{100-x}Ag_{x}$ amorphous alloys alters the plasticity of the alloys in a systematic manner. Energy dispersive x-ray spectroscopy (EDS) conducted on the $(Cu_{0.5}Zr_{0.5})_{100-x}Ag_{x}$ alloys exhibited the presence of compositional modulation, indicating that compositional separation had occurred. The presence of compositional modulation was also validated using a combined technique of molecular dynamics and Monte Carlo simulation. In this study, the effect of Ag on the compositional separation in $(Cu_{0.5}Zr_{0.5})_{100-x}Ag_{x}$ bulk amorphous alloys was investigated to understand the role played by the phase-separating element on the plasticity of the amorphous alloys.

• 한국정보디스플레이학회:학술대회논문집
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• 2005.07a
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• pp.515-518
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• 2005

In this paper, we report on our theoretical study on the effect of surface anchoring. Molecular dynamics as well as optical characteristics of PVA cell are computer-simulated with 3D-FEM numerical solver, TechWiz $LCD^{(R)}$. Although simulation parameters are the same except for the consideration of surface anchoring, the simulation reveals that optical transmittance is improved by more than 8% for the weak anchoring case with comparison to the strong anchoring case. Moreover, capacitance between pixel and common electrode is 7% lower for the strong anchoring than that for the weak anchoring. This implies that there exists an appreciable difference between the strong anchoring case and the weak anchoring case. It is very important to take the effect of surface anchoring into account in order to figure out the optical characteristics of an LCD cell more accurately.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.359-359
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• 2010

Self-organized nanostructures of dots, holes or ripples produced by energetic ion bombardment have been reported in a wide variety of substrates. Ion bombardment on an alloy or compound also draws much attention because it can induce a surface composition modulation with a topographical surface structure evolution. V. B. Shenoy et al. further suggested that, in the case of alloy surfaces, the differences in the sputtering yields and surface diffusivities of the alloy components will lead to a lateral surface composition modulation [1]. In the present work, the classical molecular dynamics simulation of Ar bombardment on metallic alloys at room temperature revealed that this bombardment induces a surface composition modulation in layer-by-layer mode. In both the $Co_{0.5}Cu_{0.5}$ alloy and the CoAl B2 phase, the element of higher-sputtering yield is accumulated on the top surface layer, whereas it is depleted in lower layers. A kinetic model considering both the rearrangement and the sputtering of the substrate atoms agrees with the puzzling simulation results, which revealed that the rearrangement of the substrate atoms plays a significant role in the observed composition modulation.

• Proceedings of the Korean Society of Propulsion Engineers Conference
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• 2008.03a
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• pp.150-156
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• 2008

A program based on a 2-D CFD code has been developed to simulate a gas turbine engine. 2-D Navier-Stokes implicit code with $k-\omega$ turbulent model is used in compressor and turbine. Lumped method chemical equilibrium code with 10 species of molecular is applied to combustor with assuming perfect mixture and 100% combustion efficiency at constant pressure state. Fluid properties are shared on interfaces between engine components. Compressor supplies outlet temperature and pressure to combustor. At the same time, combustor also carries temperature and pressure to turbine. The back pressure of compressor outlet is transferred by inlet pressure of turbine. Unsteady phenomena in rotor-stator are covered by mixing-plane method. The running condition of engine can be determined only by given the inlet condition of compressor, the outlet condition of turbine, equivalence ratio and rotating speed.

• Journal of Ocean Engineering and Technology
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• v.27 no.5
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• pp.105-114
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• 2013

Lots of orders of special vessels and offshore plants for developing the resources in deepwater have been increased in recent. Because the most of accidents on those structures are caused by fire and explosion, many researchers have been investigated quantitatively to predict the cause and effect of fire and explosion based on both experiments and numerical simulations. The first step of the evaluation procedures leading to fire and explosion is to predict the dispersion of flammable or toxic material, in which the released material mixes with surrounding air and be diluted. In particular turbulent mixing, but density differences due to molecular weight or temperature as well as diffusion will contribute to the mixing. In the present paper, the numerical simulation of hydrogen dispersion inside a simple-shaped offshore structure was performed using a commercial CFD program, ANSYS-CFX. The simulated results for concentration of released hydrogen are compared to those of experiment and other simulation in Jordan et al.(2007). As a result, it is seen that the present simulation results are closer to the experiments than other simulation ones. Also it seems that the hydrogen dispersion is closely related to turbulent mixing and the selection of the turbulence model properly is significantly of importance to the reproduction of dispersion phenomena.