• Bulletin of the Korean Chemical Society
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• 제32권12호
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• pp.4210-4214
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• 2011

Quasiclassical trajectory (QCT) calculations of Ne + ${H_2}^+$ reaction have been carried out on the adiabatic potential energy surface of the ground state $1^2$ A'. The reaction probability of the title reaction for J = 0 has been calculated, and the QCT result is consistent with the previous quantum mechanical wave packet result. Quasiclassical trajectory calculations of the four polarization-dependent differential cross sections have been carried out in the center of mass (CM) frame. The P(${\theta}_r$), P(${\phi}_r$) and P(${\theta}_r$, ${\phi}_r$) distributions, the k-k'-j' correlation and the angular distribution of product rotational vectors are presented in the form of polar plots. Due to the well in $1^2$ A' PES, the reagent vibrational excitation has greater influence on the polarization of the product rotational angular momentum vectors j' than the collision energy.

• 한국결정성장학회지
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• 제5권4호
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• pp.370-377
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• 1995

우주 항공 기술의 첨단인 Space Shuttle Orbiter(SSO)의 두 coating material 인 Reaction Cured Glass(RCG)와 Spinel(C742)을 제조하여, 표면 위에 부딪히는 원자들의 재결합 가능성 $\gamma$를 확산반응기에서 측정하였다. SSO의 재진입 온도인 약 1000K에서 C742의 산소 원자들의 재결합 가능성 $\gamma$는 $3 {\times} 10^{-2}$으로 RCG에서의 $4 {\times} 10^{-4}$ 보다는 더 큰 값을 갖는다. C742에서 $\gamma$값이 더 높다는 것은 RCG에서 보다 더 많은 활성점을 갖고 있다는 것을 의미한다. 낮은 온도에서 활성점에 있는 원자의 탈착을 유도함으로써 보다 활성이 낮은 표면 코팅 재료를 개발할 수 있다.

• Computers and Concrete
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• 제2권6호
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• pp.439-454
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• 2005

When deterioration of concrete is observed in a structure, it is highly desirable to determine the cause of such deterioration. Only by understanding the cause can an appropriate repair strategy be implemented to address both the cause and the symptom. In colder climates, bridge deck deterioration is often caused by chlorides from de-icing salts, which penetrate the concrete and depassivate the embedded reinforcement, causing corrosion. Bridge decks can also suffer from other deterioration mechanisms, such as alkali-silica reaction, freeze-thaw, and shrinkage. There is a need for a comprehensive and integrative system to help with the inspection and evaluation of concrete bridge deck deterioration before decisions are made on the best way to repair it. The purpose of this research was to develop a model to help with the diagnosis of concrete bridge deck deterioration that integrates the symptoms observed during an inspection, various deterioration mechanisms, and the probability of their occurrence given the available data. The model displays the diagnosis result as the probability that one of four deterioration mechanisms, namely shrinkage, corrosion of reinforcement, freeze-thaw and alkali-silica reaction, is at fault. Sensitivity analysis was performed to determine which probabilities in the model require refinement. Two case studies are included in this investigation.

• 대한금속재료학회지
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• 제49권10호
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• pp.797-804
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• 2011

In this study, the mechanisms of the three steps (the polymer deposition step, the polymer etching step and the Si etching step) that constitute the Bosch process were investigated. The effects of radicals and ions on each step were quantitatively analyzed by comparing the simulated aspect ratio dependency of the deposition or etch rate with the experimental results. In the polymer deposition step, fluorocarbon polymer is deposited by chemical reactions of $CF_x$ radicals, of which the reaction probability is 0.13. Although the polymer etching step and the Si etching step were conducted under the same conditions, the etching mechanisms of polymer and Si were found to be quite different. In the polymer etching step, both chemical etching and physical sputter-etching contribute to the polymer etching. Whereas, in the Si etching step, Si is chemically etched by F radicals, of which the reactivity is greatly increased by the bombardment of energetic ions.

• 대한금속재료학회지
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• 제49권4호
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• pp.334-341
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• 2011

The mechanism behind super-filling of high-aspect-ratio features with Cu by catalyst-enhanced chemical vapor deposition (CECVD) coupled with plasma treatment is described and the metrology required to predict the filling feasibility is identified and quantified. The reaction probability of a Cu precursor was determined as a function of substrate temperature. Iodine adatoms are deactivated by the bombardment of energetic particles and also by the overdeposition of sputtered Cu atoms during the plasma treatment. The degree of deactivation of adsorbed iodine was experimentally quantified. The quantified factors, reaction probability and degree of deactivation of iodine were introduced to the simulation for the prediction of the trench filling aspect by CECVD coupled with plasma treatment. Simulated results show excellent agreement with the experimental filling aspects.

• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.1020-1028
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• 2012

This work compares various models for geminate reversible diffusion influenced reactions. The commonly utilized contact reactivity model (an extension of the Collins-Kimball radiation boundary condition) is augmented here by a volume reactivity model, which extends the celebrated Feynman-Kac equation for irreversible depletion within a reaction sphere. We obtain the exact analytic solution in Laplace space for an initially bound pair, which can dissociate, diffuse or undergo "sticky" recombination. We show that the same expression for the binding probability holds also for "mixed" reaction products. Two different derivations are pursued, yielding seemingly different expressions, which nevertheless coincide numerically. These binding probabilities and their Laplace transforms are compared graphically with those from the contact reactivity model and a previously suggested coarse grained approximation. Mathematically, all these Laplace transforms conform to a single generic equation, in which different reactionless Green's functions, g(s), are incorporated. In most of parameter space the sensitivity to g(s) is not large, so that the binding probabilities for the volume and contact reactivity models are rather similar.

• Journal of Mechanical Science and Technology
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• 제18권8호
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• pp.1470-1478
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• 2004

In this paper, a new 'presumed' Probability Density Function (PDF) approach coupled with a Lagrangian tracking method is proposed for turbulent combustion modeling. The test and the investigation of the model are conducted by comparing the model results with DNS data for a premixed flame subjected in a decaying turbulent field. The newly constructed PDF, which incorporates the instantaneous chemical reaction term, demonstrates consistent improvement over conventional assumed PDF models. It has been found that the time evolution of the mean scalar, the variance and the mean reaction rate are strongly influenced by a parameter deduced by a Lagrangian equation which takes into account explicitly the local reaction rate. Tests have been performed for a moderate Damkohler number, and it is expected the model may cover a broader range of Damkohler number. The comparison with the DNS data demonstrates that the proposed model may be promising and affordable for implementation in a moment-equation solver.

• Journal of Advanced Marine Engineering and Technology
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• 제13권4호
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• pp.33-39
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• 1989

A turbulent premixed flames of layer formed between burned hot gas and unburned mixture were investigated by means of schlieren photograph with fluctuations of temperature and ion current. The combustion intensity between burned hot gas and shear layer was higher than the intensity between unburned mixture and shear layer. A wrinkled laminar flame and flamelet were appeared at downstream to exist and distributed reaction zone was at upstream as a result of analyzed probability density functions of temperature fluctuation. The initial combustion intensity of reaction zone of eddy between burned hot gas and shear layer was higher than that of final, flowing downstream, and vice versa between unburned mixture and shear layer.

• 대한화학회지
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• 제50권4호
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• pp.277-280
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• 2006

연속시간 무작위 운동자의 반응이 없을 경우 동력학과 반응이 있는 경우 반응 동력학과의 정확한 상관관계를 보고하였다. 이 상관 관계는 연속시간 무작위 운동자가 그 공간적 위치와 운동의 방향에 따라 다른 운동 성질을 가지는 경우에도 성립한다. 이 결과의 적용범위는 무작위 운동자가 한번에 일정한 거리만 움직이는 경우뿐 아니라 보다 일반적인 경우에도 적용할 수 있으며, 일차원 계와 더불어 등방성을 가지는 다차원 계에도 적용할 수 있다.

• Bulletin of the Korean Chemical Society
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• 제23권2호
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• pp.205-214
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• 2002

The reaction of gas-phase atomic hydrogen with hydrogen atoms chemisorbed on a silicon surface is studied by use of the classical trajectory approach. Especially, we have focused on the mechanism changes with the hydrogen surface coverage difference. On the sparsely covered surface, the gas atom interacts with the preadsorbed hydrogen atom and adjacent bare surface sites. In this case, it is shown that the chemisorption of H(g) is of major importance. Nearly all of the chemisorption events accompany the desorption of H(ad), i.e., adisplacement reaction. Although much less important than the displacement reaction, the formation of $H_2(g)$ is the second most significant reaction pathway. At gas temperature of 1800 K and surface temperature of 300 K, the probabilities of these two reactions are 0.750 and 0.065, respectively. The adsorption of H(g) without dissociating H(ad) is found to be negligible. In the reaction pathway forming $H_2$, most of the reaction energy is carried by $H_2(g)$. Although the majority of $H_2(g)$ molecules are produced in sub-picosecond, direct-mode collisions, there is a small amount of $H_2(g)$ produced in multiple impact collisions, which is characteristic of complex-mode collisions. On the fully covered surface, it has been shown that the formation of $H_2(g)$ is of major importance. All reactive events occur on a subpicosecond scale, following the Eley-Rideal mechanism. At gas temperature of 1800 K and surface temperature of 300 K, the probability of the $H_2(g)$ formation reaction is 0.082. In this case, neither the gas atom trapping nor the displacement reaction has been found.