• Bulletin of the Korean Chemical Society
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• 제18권9호
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• pp.985-994
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• 1997

The reaction of gas-phase atomic hydrogen with hydrogen atoms chemisorbed on Fe(110) surface is studied by use of classical trajectory procedures. Flow of energy between the reaction zone and bulk solid phase has been treated in the generalized Langevin equation approach. A London-Eyring-Polanyi-Sato energy surface is used for the reaction zone interaction. Most reactive events are found to occur in strong single-impact collisions on a subpicosecond scale via the Eley-Rideal mechanism. The extent of reaction is large and a major fraction of the available energy goes into the vibrational excitation of H2, exhibiting a vibrational population inversion. Dissipation of reaction energy to the heat bath can be adequately described using a seven-atom chain with the chain end bound to the rest of solid. The extent of reaction is not sensitive to the variation of surface temperature in the range of Ts=0-300 K in the fixed gas temperature, but it shows a minimum near 1000 K over the Tg=300-2500 K.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2015년도 제49회 하계 정기학술대회 초록집
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• pp.61.1-61.1
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• 2015

Nanoscale semiconductor plasma processing has become one of the most challenging issues due to the limits of physicochemical fabrication routes with its inherent complexity. The mission of future and emerging plasma processing for development of next generation semiconductor processing is to achieve the ideal nanostructures without abnormal profiles and damages, such as 3D NAND cell array with ultra-high aspect ratio, cylinder capacitors, shallow trench isolation, and 3D logic devices. In spite of significant contributions of research frontiers, these processes are still unveiled due to their inherent complexity of physicochemical behaviors, and gaps in academic research prevent their predictable simulation. To overcome these issues, a Korean plasma consortium began in 2009 with the principal aim to develop a realistic and ultrafast 3D topography simulator of semiconductor plasma processing coupled with zero-D bulk plasma models. In this work, aspects of this computational tool are introduced. The simulator was composed of a multiple 3D level-set based moving algorithm, zero-D bulk plasma module including pulsed plasma processing, a 3D ballistic transport module, and a surface reaction module. The main rate coefficients in bulk and surface reaction models were extracted by molecular simulations or fitting experimental data from several diagnostic tools in an inductively coupled fluorocarbon plasma system. Furthermore, it is well known that realistic ballistic transport is a simulation bottleneck due to the brute-force computation required. In this work, effective parallel computing using graphics processing units was applied to improve the computational performance drastically, so that computer-aided design of these processes is possible due to drastically reduced computational time. Finally, it is demonstrated that 3D feature profile simulations coupled with bulk plasma models can lead to better understanding of abnormal behaviors, such as necking, bowing, etch stops and twisting during high aspect ratio contact hole etch.

• 제어로봇시스템학회:학술대회논문집
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• 제어로봇시스템학회 1994년도 Proceedings of the Korea Automatic Control Conference, 9th (KACC) ; Taejeon, Korea; 17-20 Oct. 1994
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• pp.207-212
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• 1994

A mathematical model is developed for a batch reactor in which the free radical bulk copolymerization of styrene and acrylonitrile takes place. In this model, we introduce the free volume theory to quantify the diffusion controlled termination and propagation reactions, and develop a model for the chain length dependent termination reaction in the context of the pseudo kinetic rate constant method(PKRCM). The simulation results from this model are found to be in good agreement with experimental data under different copolymerization conditions. The present model can predict both the copolymer composition and the number and weight average molecular weights. These kinetic approaches provide greater insight into the performance of the batch reactor used for the free radical bulk copolymerization of styrene and acrylonitirle.

• Bulletin of the Korean Chemical Society
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• 제18권11호
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• pp.1186-1191
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• 1997

Solvolyses of methanesulfonyl chloride (CH3SO2Cl) in water and methanol have been studied theoretically using ab initio self-consistent reaction field (SCRF) molecular orbital method. All stationary structures including transition state on the potential energy surface in solution have been found and compared with the gas phase structures. The overall reaction occurs via a concerted SN2 mechanism with a non-cyclic trigonal bipyramidal transition state, and the activation barrier is lowered significantly in solution. The transition state for the hydrolysis reaction is looser than that for the methanolysis reaction, and this is in accord with the experimental findings that an SN2 type mechanism, which is shifted toward an SN1 process or an SAN process in the hydrolysis and alcoholysis reaction, respectively, takes place. The catalytic role of additional solvent molecules appears to be a purely general-base catalysis based on the linear transition structures. Experimental barrier can be estimated by taking into account the desolvation energy of nucleophile in the reaction of methanesulfonyl chloride with bulk solvent cluster as a nucleophile.

• 공업화학
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• 제33권5호
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• pp.538-544
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• 2022

One of the most exciting areas for the development of alternative fuels is the production of biodiesel. To reduce the cost of biodiesel production, in situ trans-esterification has been introduced to simplify the production process by enabling extraction and trans-esterification to occur at a single stage in the presence of a catalyst. In this study, we investigated the feasibility of using non-corrosive and environmentally receptive flying jet plasma as an alternative catalytic route for in situ tran-sesterification of castor bean seeds (CBS). Upon optimizing the reaction conditions, it is elucidated that applying a low ratio of methanol to seeds (≤6:1) has resulted in hindering the in situ trans-esterification and leading to insignificant conversion. The yield of esters has increased from 80.5% to 91.7% as the molar ratio rose from 9:1 to 12:1. Excess alcohol beyond the ratio of 15:1 was shown to have a negative impact on the yield of the produced esters, attributed to an increase in the biodiesel portion prone to dissolving in the co-product (glycerol). An increase in the reaction bulk temperature from 40 to 55 ℃ led to a higher ester content by 50%. Further increases in the bulk temperature beyond 55 ℃ did not affect yields. Regarding the reaction period, the results have shown that 3 h of reaction is adequate for a higher biodiesel yield. The quality of the biodiesel obtained has demonstrated that all physicochemical properties meet the ASTM D6751 specifications.

• Journal of Electrochemical Science and Technology
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• 제2권3호
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• pp.157-162
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• 2011

We report a simple route for synthesizing multi-dimensional structured silicon anode materials from commercially available bulk silicon powders via metal-assisted chemical etching process. In the first step, silver catalyst was deposited onto the surface of bulk silicon via a galvanic displacement reaction. Next, the silver-decorated silicon particles were chemically etched in a mixture of hydrofluoric acid and hydrogen peroxide to make multi-dimensional silicon consisting of one-dimensional silicon nanowires and micro-scale silicon cores. As-synthesized silicon particles were coated with a carbon via thermal decomposition of acetylene gas. The carbon-coated multi-dimensional silicon anodes exhibited excellent electrochemical properties, including a high specific capacity (1800 mAh/g), a stable cycling retention (cycling retention of 89% after 20 cycles), and a high rate capability (71% at 3 C rate, compared to 0.1 C rate). This process is a simple and mass-productive (yield of 40-50%), thus opens up an effective route to make a high-performance silicon anode materials for lithiumion batteries.

• 한국초전도학회:학술대회논문집
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• 한국초전도학회 2009년도 Korea Superconductivity Society Meeting 2009
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• pp.104-104
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• 2009

• 한국분말재료학회지
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• 제20권2호
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• pp.142-147
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• 2013

$YBa_2Cu_3O_{7-y}$ (Y123) powders for the fabrication of bulk superconductors were synthesized by the powder reaction method using $Y_2O_3$ (99.9% purity), $BaCO_3$ (99.75%) and CuO (99.9%) powders. The raw powders were weighed to the cation ratio of Y:Ba:Cu=1:2:3, mixed and calcined at $880^{\circ}C-930^{\circ}C$ in air with intermediate repeated crushing steps. It was found that the formation of Y123 powder was more sensitive to reaction temperature than reaction time. The calcined Y123 powder and a mixture of (Y123 + 0.25 mole $Y_2O_3$ + 1 wt.% $CeO_2$, $Y_{1.5}Ba_2Cu_3O_x$ (Y1.5)) were used as raw powders for the fabrication of poly-grain or single grain superconductors. The superconducting transition temperature ($T_{c,onset}$) of the sintered Y123 sample was 91 K and the transition width was as large as 11 K, whereas the $T_{c,onset}$ of the melt-grown Y1.5 sample was 90.5 K and the transition width was 3.5 K. The critical current density ($J_c$) at 77 K and 0 T of the sintered Y123 was 700 $A/cm^2$, whereas the $J_c$ of the top-seeded melt growth (TSMG) processed Y1.5 sample was $3.2{\times}10^4\;A/cm^2$. The magnetic flux density (H) at 77 K of the TSMG-processed Y123 and Y1.5 sample showed the 0.53 kG and 2.45 kG, respectively, which are 15% and 71% of the applied magnetic field of 3.5 kG. The high H value of the TSMG-processed Y1.5 sample is attributed to the formation of the larger superconducting grain with fine Y211 dispersion.

• 한국주조공학회지
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• 제26권1호
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• pp.27-33
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• 2006

Phase evolutions involving nucleation stages together with diffusional growth have been examined in order to provide a guideline for determining rate limiting stages during phase evolutions. In multiphase materials systems in coatings, composites or multilayered structures, diffusion treatments often result in the development of metastable/intermediate phases at the reaction interfaces. The development of metastable phases during solid state interdiffusion demonstrates that the nucleation reaction can be one controlling factor. Also, the concentration gradient and the relative magnitudes of the component diffusivities provide a basis for a phase selection and the application of a kinetic bias strategy in the phase selection. For multicomponent alloy systems, the identification of the operative diffusion pathway is central to control phase formation. Experimental access to the nucleation and growth stage is discussed in thin film multi layers and bulk samples.

• Korean Chemical Engineering Research
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• 제57권5호
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• pp.652-665
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• 2019

Analytical solutions of the reactant concentration inside porous spherical catalytic particles were obtained from unsteady reaction-diffusion equation by applying eigenfunction expansion method. Various surface concentrations as exponentially decaying or oscillating function were considered as boundary conditions to solve the unsteady partial differential equation as a function of radial distance and time. Dirac delta function was also used for the instantaneous injection of the reactant as the surface boundary condition to calculate average reactant concentration inside the particles as a function of time by Laplace transform. Besides spherical morphology, other geometries of particles, such as cylinder or slab, were considered to obtain the solution of the reaction-diffusion equation, and the results were compared with the solution in spherical coordinate. The concentration inside the particles based on calculation was compared with the bulk concentration of the reactant molecules measured by photocatalytic decomposition as a function of time.