• Transactions of the Korean Society of Mechanical Engineers B
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• v.36 no.9
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• pp.885-894
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• 2012

A numerical study of a microchannel steam methane reforming reactor has been performed to understand the characteristics of heat and mass transfer. The integration of Rh-catalyzed steam methane reforming and Pt-catalyzed methane combustion has been simulated. The reaction rates for chemical reactions have been incorporated into the simulation. This study investigated the effect of contact time, flow pattern (parallel or counter), and channel size on the reforming performance and temperature distribution. The parallel and counter flow have opposite temperature distribution, and they show a different type of reaction rate and species mole fraction. As the contact time decreases and channel size increases, mass transfer between the catalyst layer and the flow is limited, and the reforming performance is decreased.

• Journal of Korean Society of Environmental Engineers
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• v.36 no.6
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• pp.442-450
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• 2014

Concern has grown over a presence of micropollutants in natural water since sulfonamide antibiotic substances such as sulfamethazine, sulfamethoxazole, sulfathiazole have been frequently detected in Nakdong River, Korea. The current work investigates the degradation of the three sulfonamide substances by using quantum chemistry calculations of density functional theory (DFT) and experimental measurement techniques of Fourier transform infrared spectroscopy (FT-IR) and ultraviolet-visible spectrophotometer (UV-VIS). DFT calculations demonstrate that the lowest energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbitals (LUMO) lies in sulfanilamide functional group of sulfonamide, implying that the sulfanilamide functional group would be the most active site for ozone oxidation. Also, UV-VIS spectra and FT-IR analysis reveal that 260 nm band originated from sulfanilamide group was absent after ozone oxidation, indicating that a functional group of amine (N-H) was removed from sulfanilamide. Both theoretical and experimental observations agree well with each other, demonstrating the DFT calculation tool can be an alternative tool for the prediction of chemical reactions in purification treatment processes.

• Journal of the Korean Institute of Gas
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• v.4 no.1 s.9
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• pp.40-48
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• 2000

A fuel cell is an electrochemical device continuously converting the chemical energy in a fuel and an oxidant to electrical energy by going through an essentially invariant electrode-electrolyte system. Phosphoric acid fuel cell employs concentrated phosphoric acid as an electrolyte. The cell stack in the fuel cell, which is the most important part of the fuel cell system, is made up of anode where oxidation of the fuel occurs cathode where reduction of the oxidant occurs; and electrolyte, to separate the anode and cathode and to conduct the ions between them. Fuel cell performance is associated with many parameters such as operating and design parameters associated with the system configuration. In order to understand the design concepts of the phosphoric fuel cell and predict it's performance, we have here introduced the simulation of the fuel-cell stack which is core component and modeled in a 3-dimensional grid space. The concentration of reactants and products, and the temperature distributions according to the flow rates of an oxidant are computed by the help of a computational fluid dynamic code, i.e., FLUENT.

• Clean Technology
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• v.22 no.1
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• pp.35-44
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• 2016

In this study, a computational chemistry methodology called as molecular modeling was been applied to explain several experiment results mechanistically. The reaction chosen for this study was to remove carbon dioxide, known as a primary greenhouse gas, by an epoxide via the carbon dioxide fixation to produce carbonates. This reaction inherently needs the use of catalysts because it has a significantly high activation barrier (55~59 kcal/mol). Among various types of catalysts, we studied in zeolitic imidazolate framework 90 (ZIF-90)/ionic liquid immobilized ZIF-90 (IL-ZIF-90), polystyrene-supported quaternized ammonium salt, KI/KI-glycine, and dimethylethanolamine (DMEA). First, probable reaction pathways were proposed based on calculated energetics by computational chemistry. The energetics was then used for the thermodynamic interpretation on the activity of catalysts. In the case of ZIF-90/IL-ZIF-90 and KI/KI-glycine, IL-ZIF-90 and KI-glycine showed better yields compared to their counterparts. The calculation proposed interesting results that it is not from the lowering of activation energy but from the unstable intermediates of ZIF-90 and KI-glycine. For DMEA, the calculated activation energy was ~42 kcal/mol, much lower than that of the non-catalytic reaction. A possible reaction pathway was located to confirm the interaction between −NH group from ammonium and oxygen from epoxide for polystyrene-supported quaternized ammonium salt.

• Economic and Environmental Geology
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• v.34 no.6
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• pp.507-522
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• 2001

At the Tongyeong mine, quartz, rhodochrosite (kutnahorite), muscovite, illite, pyrite, galena, chalcopyrite. sphalerite, acanthite, and hessite are the principal vein minerals. They were deposited under epithermal conditions in two stages. Ore mineral assemblages and associated gangue phases in stage can be clearly divided into two general associations: an early cycle (band) that appeared with introduction of most of the sulfides and electrum, and a later cycle in which base metal and carbonate-bearing assemblages (mostly rhodochrosite) became dominant. Tellurides and some electrum occur as small rounded grains within subhedral-to euhedral pyrite or anhedral galena in stageII. Sulfide mineralization is zoned from pyrite to galena and sphalerite. We have used computer modeling to simulate formation of four stages of vein genesis. The reaction of a single fluid with andesite host rock at 28$0^{\circ}C$, isobaric cooling of a single fluid from 26$0^{\circ}C$ to 12$0^{\circ}C$, and boiling and mixing of a fluid with both decreasing pressure and temperature were studied using the CHILLER program. Calculations show that the precipitation of alteration minerals is due to fluid-andesite interaction as temperature drops. Speciation calculations confirm that the hydrothermal fluids with moderately high salinities and pH 5.7 (acid), were capable of transporting significant quantities of base metals. The abundance of gold in fluid depends critically on the ratio of total base metals and iron to sulfide in the aqueous phase because gold is transported as an Au(HS)$_2$- complex, which is sensitive to sulfide activity. Modeling results for Tongyeong mineralization show strong influence of shallow hydrogenic processes such as boiling and fluid mixing. The variable handing in stageII mineralization is best explained by maltiple boilings of hydrothermal fluid followed by lateral mixing of the fluid with overlying diluted, steam-heated ground water. The degree of similarity of calculated mineral assemblages and observed electrum composition and field relationships shows the utility of the numerical simulation method in identifying chemical processes that accompany boiling and mixing in Te-bearing Au-Ag system. This has been applied in models to narrow the search area for epithermal ores.

• Clean Technology
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• v.21 no.4
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• pp.229-234
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• 2015

Recently, there are increasing numbers of study regarding hydrogen fuels but researches on desulfurization of diesel are rare. In this study, we performed diesel desulfurization reactor design by computation fluid dynamics simulation. By analyzing the change in flow and sulfur concentration at the outlet according to the changes in flow rate, reactor length, and reactor diameter, we have found the minimum catalyst performance for the given flow rate condition and the relation between the reactor performance and the reactor size and shape. We also studied the effects of permeability of the packed bed on the flow and sulfur concentration distribution. The present work can be utilized to design a diesel desulfurization reactor for a fuel cell used in ships. Furthermore, the present work also can be used to design low sulfur diesel supply in oil refineries and therefore contribute to the development of clean petrochemical technology.

• Proceedings of the KIPE Conference
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• 2011.11a
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• pp.283-284
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• 2011

연료전지는 다른 대체에너지원에 비해 효율이 높고 소음이 거의 없으며 친환경적이라는 장점으로 인해 각광받고 있다. 연료전지는 수소와 산소의 전기화학반응으로 물이 생성되는데, 이때 전기와 열이 발생한다. 또한, 저전압 대전류의 특성을 가지며 부하에 따른 출력전압의 변동이 크므로 전압을 조정해야 한다. 따라서 저전압을 승압하기 위한 DC/DC Boost(이하 부스트)컨버터가 필요하다. 본 논문에서는 연료전지를 이용한 배터리 충전 시스템을 구성하고, 그 기능을 MATLAB/SIMULINK의 모델과 시뮬레이션을 통해 확인한다.

• 한국연소학회:학술대회논문집
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• 2000.12a
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• pp.17-23
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• 2000

Knock in SI engines causes physical damage to the piston and combustion chamber and lowers the thermal efficiency. The increase in compression ratio which can improve the thermal efficiency and engine performance has been limited by engine knock. So the need of making clear the knocking phenomenon has increased. This paper reviews the methods of knock detection, characterization and prediction of knock with the reduced chemical kinetic modeling.

• Journal of the Korean Society of Combustion
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• v.5 no.2
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• pp.29-35
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• 2000

Knock in SI engines causes physical damage to the piston and combustion chamber and lowers the thermal efficiency. The increase in compression ratio which can improve the thermal efficiency and engine performance has been limited by engine knock. So the need of making clear the knocking phenomenon has increased. This paper reviews the methods of knock detection, characterization and prediction of knock with the reduced chemical kinetic modeling.

• Proceedings of the Korea Society for Simulation Conference
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• 2001.05a
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• pp.141-141
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• 2001

반도체 제조업 등에서는 제조공정중 화학반응에 의해 제조설비의 부품들이 오염되어 이를 주기적으로 세정해주어야 한다. 일반적으로 반도체 제조설비의 부품은 단가가 비싸서 재고를 많이 보유하지 않기 때문에 전문적인 외부 세정업체는 부품을 설비로부터 반출하여 세정후 반입하는 업무를 최단납기로 반복 수행해야 한다. 이러한 세정업은 여타 제조업과 업무특성이 명확하게 구별되는 독특한 업종이다. 본 연구에서는 세정업에 대하여 공정별 설비용량과 및 가용인력, 그리고 반출입 시간대 등의 제약조건을 고려하여 다양한 운영정책 대안들의 성과를 컴퓨터 시뮬레이션으로 비교, 분석한다.