• 한국연소학회:학술대회논문집
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• 한국연소학회 2012년도 제45회 KOSCO SYMPOSIUM 초록집
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• pp.341-344
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• 2012

The prediction performance of the chemical kinetics for the numerical simulation of MILD combustion was investigated. A wall-confined turbulent methane jet combustor was adopted as a configuration. Four chemical kinetics, such as a global 3-step, WD4, Skeletal, and DRM-19, were investigated, The air stream of the wall-confined MILD jet combustor was diluted with combustion products. It was found that the DRM-19 was optimal for the numerical simulation of the MILD combustion.

• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.963-970
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• 2012

We review novel chemical kinetics proposed for quantitative description of fluctuations in reaction times and in the number of product molecules in a heterogeneous biological system, and discuss quantitative interpretation of randomness parameter data in enzymatic turnover times of ${\beta}$-galactosidase. We discuss generalization of renewal theory for description of chemical fluctuation in product level in a multistep biopolymer reaction occurring in a dynamically heterogeneous environment. New stochastic simulation results are presented for the chemical fluctuation of a dynamically heterogeneous reaction system, which clearly show the effects of the initial state distribution on the chemical fluctuation. Our stochastic simulation results are found to be in good agreement with predictions of the analytic results obtained from the generalized master equation.

• Korean Chemical Engineering Research
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• 제51권1호
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• pp.144-150
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• 2013

본 연구에서는 촉매로 zinc acetate를 사용하였고 dimethyl terephthalate(DMT)와 ethylene glycol(EG)의 에스테르 교환을 통하여 polyethylene terephthalate(PET)의 단량체인 bishydroxyethyl terephthalate(BHET)를 생성하는 반응에 대하여 알아보았다. 기존의 kinetics 연구는 에스테르 교환 반응에서 생성되는 메탄올이 반응계에서 제거되는 반회분식공정을 바탕으로 하여 이때 제거된 메탄올 양을 측정하여 역반응이 무시된 반응 kinetics 모델을 구성하였다. 본 연구에서는 회분식 반응기를 통하여 DMT와 메탄올의 양을 정량하여, 역반응을 고려한 보다 정확한 kinetics 모델을 제안하였고, 제안된 모델의 예측값들이 실험값들과 잘 일치하는 것을 보였다. 또한 모델과 실험값을 분석하여 여러 공정 변수들이 에스테르 교환 반응에 미치는 영향을 조사하였다.

• 한국자동차공학회논문집
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• 제11권6호
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• pp.51-58
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• 2003

A cycle simulation method is developed by coupling a commercial code, Ricardo's WAVE, with the SENKIN code from CHEMKIN packages to predict combustion characteristics of an HCCI engine. By solving detailed chemical kinetics the SENKIN code calculates the combustion products in the combustion chamber during the valve closing period, i.e. from IVC to EVO. Except the combustion chamber during the valve closing period the WAVE code solves thermodynamic status in the whole engine system. The cycle simulation of the complete engine system is made possible by exchanging the numerical solutions between the codes on the coupling positions of the intake port at IVC and of the exhaust port at EVO. This method is validated against the available experimental data from recent literatures. Auto ignition timing and cylinder pressure are well predicted for various engine operating conditions including a very high ECR rate although it shows a trend of sharp increase in cylinder pressure immediate after auto ignition. This trend is overpredicted especially for EGR cases, which may be due to the assumption of single-zone combustion model and the limit of the chemical kinetic model for the prediction of turbulent air-fuel mixing phenomena. A further work would be needed for the implementation of a multi-zone combustion model and the effect of turbulent mixing into the method.

• 한국연소학회:학술대회논문집
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• 한국연소학회 2015년도 제51회 KOSCO SYMPOSIUM 초록집
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• pp.219-222
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• 2015

The kinetic analysis of energetic materials using Differential Scanning Calorimetry (DSC) is proposed. Friedman Isoconversional method is applied to DSC experiment data and AKTS software is used for analysis. The frequency factor and activation energy are extracted as a function of product mass fraction. The extracted kinetic scheme does not assume multiple chemical steps to describe the response of energetic materials; instead, multiple set of Arrhenius factors are used in describing a single global step. The proposed kinetic scheme has considerable advantage over the standard method based on One-Dimenaionl Time to Explosion (ODTX). Reaction rate and product mass fraction simulation are conducted to validate extracted kinetic scheme. Also a slow cook-off simulation is implemented for validating the applicability of the extracted kinetics scheme to a practical thermal experiment.

• 한국자동차공학회논문집
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• 제21권2호
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• pp.37-44
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• 2013

Generally, a reduced chemical mechanism of n-heptane is used as chemical fuel of a 3-D diesel engine simulation because diesel fuel consists of hundreds of chemical components and various chemical classes so that it is very complex and large to use for the calculation. However, the importance of fuel in a 3-D simulation increases because detailed fuel characteristics are the key factor in the recent engine research such as homogeneous charged compression ignition engine. In this study, normal paraffin, iso paraffin and aromatics were selected to represent diesel characteristics and n-dodecane was used as a representative normal paraffin to describe the heavy molecular weight of diesel oil (C10~C20). Reduced kinetics of iso-octane and toluene which are representative species of iso paraffin and aromatics respectively were developed in the previous study. Some species were selected based on the sensitivity analysis and a mechanism was developed based on the general oxidation scheme. The ignition delay times, maximum pressure and temperature of the new reduced n-dodecane chemical mechanisms were well matched to the detailed mechanism data.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2004년도 추계학술대회 논문집 Vol.17
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• pp.648-652
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• 2004

A comparative investigation of an experimental and a simulation of chemical kinetics for NOx removal from dielectric barrier discharges is presented. Several types of dielectric barrier discharges were implemented depending upon the configuration of electrodes. The simulation was based on an approximate mathematical model for plasma cleaning of waste gas. The influence of non uniform distributions of species due to the production of primary active particles in the streamer channel was taken into account. A comparison of observed experimental to the calculated removal efficiency of NOx showed acceptable agreement.

• 한국항공우주학회지
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• 제37권4호
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• pp.383-391
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• 2009

JP-7/산소 혼합기의 데토네이션 파 특성을 상세 반응 기구로부터 얻은 일 단계 유도 변수 모델을 (IPM) 이용하여 살펴보았다. 탄화수소 혼합기에 대한 상세 화학 반응 모델로 부터 신뢰할 만한 일 단계 반응 모델을 얻기 위한 일반적 과정을 본 연구에서 제시하였다. IPM은 상세 반응 모델 라이브러리로부터 획득한 유도 시간 데이터베이스를 재구성하여 얻었으며, 상세 반응 모델에 의한 결과와 비교하여 확인하였다. 이후 IPM을 유체역학해석 코드에 적용하였으며, 데토네이션 파 전파에 대한 수치해석에 이용하였다. 수치해석 결과는 탄화수소 연료 연소의 상세 반응 기구를 직접 적용해서는 가능하지 않은, JP-7/산소 혼합기의 데토네이션 파 전파 특성의 상세한 특징을 보여주었다.

• 한국안전학회지
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• 제17권3호
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• pp.112-117
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• 2002

무성 (유전체 장벽)방전기구의 질소산화물(NOx)제거효율에 대한 화학 반응역학의 전산모사 및 실험적 특성이 비교 조사되었다. 방전 전극구조에 따른 여러 종류의 유전체 장벽 방전기구가 구현되었으며 응용 방전환경 별 질소산화물(NOx)제거특성이 이론적, 실험적으로 고찰되었다. 전산모사 모델링은 유해 배가스에 대한 플라즈마 응용기구의 수학적 근접모델을 기초로 하였고 각 방전광(스트리머) 채널의 주 활성입자 생성에 의한 화학반응 종들의 비균일, 비평형 분포특성을 고려하였다. 모델링 전산모사로 얻어진 질소산화물(NOx) 제거효율은 관찰 실험특성과 오차 허용범위 내의 일치성을 나타내었다.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2005년도 추계 학술대회논문집
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• pp.49-53
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• 2005

This paper presents a multi-scale hybrid simulation for the design of a catalytic multi-tubular reactor with high performance. The multi-tubular reactor consists of shell and a large number of tubes in which various catalytic chemical reactions occur. To consider fluid dynamics in the shell-side and kinetics in the tube-side at the same time, commercial CFD package and process simulation tool are coupled. This hybrid approach allowed us to predict many kinds of meaningful results such as tube center temperature profile, heat transfer coefficients on the tube wall, temperature rise of cooling medium, pressure drop through shell and tube side, concentration profile of each chemical species along the tube, and so on., and to achieve the optimal reactor design.