• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제40회 동계학술대회 초록집
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• pp.300-300
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• 2011

Si oxidation is a key process in developing silicon devices, such as highly integrated metal-oxide-semiconductor (MOS) transistors and antireflection-coating (ARC) on solar cell substrate. Many experimental and theoritical studies have been carried out for elucidating oxidation processes and adsorption structure using ab initio total energy and electronic structure calcultaions. However, the initial oxidation processes at step edge on vicinal Si surface have not been studied using the ReaxFF reactive force field. In this work, strucutural change, charge distribution of oxidized Si throughout the depth from Si surface were observed during oxidation processes on vicinal Si(001) surface inclined by $10.5^{\circ}$ of miscut angle toward [100]. Adsorption energys of step edge and flat terrace were calculated to compare the oxidation reaction at step edge and flat terrace on Si surface.

• Bulletin of the Korean Chemical Society
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• 제34권4호
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• pp.1047-1050
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• 2013

Molecular dynamic simulations were performed to examine the wetting behavior of a graphite surface textured with nanoscale pillars. The contact angle of a water droplet on parallelepiped or dome-shaped pillars was investigated by systematically varying the height and width of the pillar and the spacing between pillars. An optimal inter-pillar spacing that gives the highest contact angle was found. The droplet on the dome-covered surface was determined to be more mobile than that on the surface covered with parallelepiped pillars.

• 한국진공학회지
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• 제4권4호
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• pp.367-372
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• 1995

We investigate the Au(001) surface reconstruction, numerically, by Molecular Dynamics (MD) simulation. We find that the top-most layer of Au(001) surface is reconstructed to a contracted hexagonal face, and relaxed about 0.05$\AA$ upward at room temperature. The contraction ratio with respect to a unreconstructed Au(111) surface is about 3.5%. The hexagonal layer is slightly distorted and buckled. The surface corrugation is found to be about 0.28$\AA$ on average. In our earlier work we have predicted the in-plane orientation of the reconsturcted layer to be either $0^{\circ}$ or $0.7^{\circ}$ depending on the size of the cluster. However, we find only $0.0^{\circ}$ in this simulation because the size of the cluster correspoding to the $0.7^{\circ}$ orientation is larger than the current limitation of MD simulation. These findings are in good agreement with experimental results.

• 설비공학논문집
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• 제22권2호
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• pp.64-69
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• 2010

We investigated the variation in contact angle of a nano-sized water droplet on a nano stripe-patterned surface using molecular dynamics simulation. By changing the height and width of the stripe pillar, and the gap width of the stripes, we observed the contact angle of water droplet in equilibrium. When the surface energies were 0.1 and 0.3 kcal/mol, the calculated contact angles were in good agreement with the Cassie and Baxter equation. However, when the surface energy is 0.5 kcal/mol, the contact angles are observed to be perturbed along the Cassie and Baxter equation.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2003년도 춘계학술대회 논문집 센서 박막재료 반도체 세라믹
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• pp.53-56
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• 2003

The properties of YBCO thick film coated on Ag wire with YBCO powder is deeply affected by cracking on its surface which was deposited in organic solution by electrophoretic method. YBCO superconducting thick films were prepared on Ag wire$({\Psi}0.8mm)$ by electrophoresis in acetone with added PEG (Poly-Ethylene Glycol, 3% in Acetone), 1ml for being crack-free. The surface properties of YBCO superconducting wire was evidently improved with adding PEG. Added PEG which molecular weight is 600, 1000, 3400 was affected with variation of deposition voltages to the surface properties of samples. As a result, with adding PEG (its molecular weight is 3400), YBCO superconducting wire was better on its surface properties.

• 한국유체기계학회 논문집
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• 제13권2호
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• pp.5-11
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• 2010

The nanofluidics is characterized by a large surface-to-volume ratio, so that the surface properties strongly affect the flow resistance. We present here the results showing that the effect of wetting properties and the surface roughness may considerably reduce the friction of fluid past the boundaries. For a simple fluid flowing over hydrophilic and hydrophobic surfaces, the influences of surface roughness are investigated by the nonequilibrium molecular dynamics (NEMD) simulations. The fluid slip at near a solid surface highly depends on the wall-fluid interaction. For hydrophobic surfaces, apparent fluid slips are observed on smooth and rough surfaces. The solid wall is modeled as a rough atomic sinusoidal wall. The effects on the boundary condition of the roughness characteristics are given by the period and amplitude of the sinusoidal wall. It was found that the slip velocity for wetting conditions at interface decreases with increasing effects of surface roughness. The results show the surface rougheness and wettability determines the slip or no-slip boundary conditions. The surface roughness geometry shows significant effects on the boundary conditions at the interface.

• 한국광과학회:학술대회논문집
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• 한국광과학회 1999년도 학술대회지
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• pp.47-48
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• 1999

• 한국고분자학회:학술대회논문집
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• 한국고분자학회 2006년도 IUPAC International Symposium on Advanced Polymers for Emerging Technologies
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• pp.239-239
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• 2006

In the present study, we synthesized CBDA-FDA and its analogue, poly(4,4' -(9,9-fluorenyl)diphenylene pyromellitimide) (PMDA-FDA), and then investigated quantitatively the orientational distributions of the polymer chain segments in the surfaces of their films by using linearly polarized Fourier transform infrared (FTIR) spectroscopy and optical retardation analysis. We also examined the films' surface topographies using high spatial resolution atomic force microscopy (AFM). Further, rubbed films were used to assemble antiparallel and $90^{\circ}-twisted$ nematic (TN) LC cells, and the alignment behaviors, pretilt angles and anchoring energies of the LC molecules in the cells were determined. The films were found to have very interesting surface morphologies and LC alignment behaviors, which have not previously been reported. The observed LC alignments, pretilt angles and anchoring energies are discussed by taking into account the interactions of the LC molecules with the oriented polymer chain segments and the surface morphologies.

• 대한전자공학회:학술대회논문집
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• 대한전자공학회 2002년도 하계종합학술대회 논문집(2)
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• pp.45-48
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• 2002

This paper discusses the surface roughness of negative chemically amplified resists, SAL601 exposed by I-beam direct writing. system. Surface roughness, as measured by atomic force microscopy, have been simulated and compared to experimental results. Molecular-scale simulator predicts the roughness dependence on material properties and process conditions. A chemical amplification is made to occur in the resists during PEB process. Monte-Carlo and exposure simulations are used as the same program as before. However, molecular-scale PEB simulation has been remodeled using a two-dimensional molecular lattice representation of the polymer matrix. Changes in surface roughness are shown to correlate with the dose of exposure and tile baking time of PEB process. The result of simulation has a similar tendency with that of experiment.

• 한국전기전자재료학회논문지
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• 제18권5호
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• pp.414-422
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• 2005

This paper shows the results of atomistic modeling for the Interaction between spherical nano abrasive and substrate In chemical mechanical polishing processes. Atomistic modeling was achieved from 2-dimensional molecular dynamics simulations using the Lennard-jones 12-6 potentials. We proposed and investigated three mechanical models: (1) Constant Force Model; (2) Constant Depth Model, (3) Variable Force Model, and three chemical models, such as (1) Chemically Reactive Surface Model, (2) Chemically Passivating Surface Model, and (3) Chemically Passivating-reactive Surface Model. From the results obtained from classical molecular dynamics simulations for these models, we concluded that atomistic chemical mechanical polishing model based on both Variable Force Model and Chemically Passivating-reactive Surface Model were the most suitable for realistic simulation of chemical mechanical polishing in the atomic scale. The proposed model can be extended to investigate the 3-dimensional chemical mechanical polishing processes in the atomic scale.