• 방사성폐기물학회지
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• 제16권4호
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• pp.411-420
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• 2018

공기 분위기하 $UO_2$의 독특한 산화거동을 모사하기 위해 기존 Crackling Core Model (CCM)을 개선하였다. $UO_2$가 $U_3O_8$으로 전환될 때 시간-전환율 곡선에서 나타나는 실험적 sigmoid 거동을 근사하게 재현할 수 있도록 모델 개선에 파편화 효과로 인한 반응 표면적 증대 및 결정립 가변 전환시간 개념을 고려하였다. $UO_2$는 $U_3O_7$을 거쳐 $U_3O_8$으로 전환되며 최종 결정립 산화소요 시간은 초기 결정립 산화 소요 시간의 10배에 해당한다는 가정을 도입했을 때, 개선된 모델은 599 - 674 K에서의 $UO_2$ 구형 입자의 실험적 산화거동과 근사한 계산결과를 나타내었으며 핵종성장모델(Nucleation and Growth Model) 및 자촉매반응모델(AutoCatalytic Reaction Model)과 비교할 때 가장 작은 오차를 보여주었다. 개선된 모델을 통해 $U_3O_8$으로의 100% 전환시 계산된 활성화에너지값은 $57.6kJ{\cdot}mol^{-1}$로 자촉매반응모델로 계산된 값인 $48.6kJ{\cdot}mol^{-1}$보다 크며, 외삽에 의해 결정된 실험값에 더 근사함이 밝혀졌다.

• 한국미생물·생명공학회지
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• 제23권4호
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• pp.416-424
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• 1995

Mechanism of the cyclodextrin (CD) production reaction by cyclodextrin glucanotransferase (CGTase) using swollen extrusion starch as substrate was investigated emphasizing the structural features of starch granule. The degree of gelatinization was identified to be the most representative structural characteristic of swollen starch. The most suitable degree of gelatinization of swollen starch for CD production was around 63.52%. The structural transformation of starch granule during enzyme reaction was also followed by measuring the changes of the degree of gelatinization, microcrystallinity, and accessible and inaccessible portion to CGTase action of residual swollen starch. The adsorption phenomenon of CGTase to swollen starch was also examined under various conditions. The inhibition mechanism of CGTase by various CDs was identified to be competitive, most severely by a-CD. The mechanism elucidated will be used for development of a kinetic model describes CD production reaction in heterogeneous enzyme reaction system utilizing swollen extrusion starch.

• 한국자동차공학회논문집
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• 제10권1호
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• pp.76-83
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• 2002

Mathematically and chemically simplified reaction scheme for n(heptane that simulates autoignitions of the end gases in spark ignition engines has been developed and studied computationally. The five(equation model is described, to predict the essential features of hydrocarbon oxidation. This scheme has been calibrated against autoignition delay times measured in rapid compression machines. The rate constants, activation temperatures, Ta, Arrhenius pre-exponential constants, A, and heats of reaction for stoichiometric nheptane/air has all been optimized. Comparisons between computed and experimental autoignition delay times have validated the present simplified reaction scheme. The influences of heat loss and concentration of chain carrier at the beginning of compression upon autoignition delay times have been computationally investigated.

• 한국자동차공학회논문집
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• 제11권3호
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• pp.13-19
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• 2003

Mathematically simplified reaction scheme that simulates autoignitions of the end gases in spark ignition engines has been studied computationally. The five equation model is described, to predict the essential features of hydrocarbon oxidation. This scheme has been calibrated against autoignition delay times measured in rapid compression machines. The rate constants, activation temperatures, Ta, Arrhenius preexponential constants, A, and heats of reaction for stoichiometric n-heptane/air, iso-octane/air, and their mixtures have all been optimised. The optimisation has been guided by Morley's correlation of the ratio of chain branching to linear termination rates with octane number. Comparisons between computed and experimental autoignition delay times have validated the Present simplified reaction scheme and the influences of octane number upon autoignition delay times have been computationally investigated. It has been found that both cool flame and high temperature direct reactions can have an effect on autoignition delay times.

• Bulletin of the Korean Chemical Society
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• 제29권10호
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• pp.1898-1904
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• 2008

Study of computational model of the concerted Diels-Alder reaction between 9,10-dimethyl anthracene (as donor) and tetracyanoethylene (as acceptor) in absence and in presence of aromatic solvents (benzene, mesitylene and hexamethylbenzene, as donors) using an AM1 semi-empirical method. AM1 method used to study the neutral charge transfer complex models that could be expected between donor and acceptor during the course of the concerted Diels-Alder reaction. Calculated enthalpies of reaction of the charge transfer complexes models showed physical and chemical meaning for explain the effect of aromatic solvents on the kinetic process of concerted Diels-Alder reaction that contains tetracyanoethylene.

• 한국안전학회지
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• 제1권1호
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• pp.27-32
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• 1986

To remove sulfur dioxide from flue gas by the method of metal oxide, copper powder of average diameter $2.4\mu\textrm{m}$and $51\mu\textrm{m}$ were used in a fixed bed reactor over a, temperature range of $300^{\circ}C-500^{\circ}C$. Copper oxide reacts with sulfur dioxide producing cupric sulfate and it can be regenerated from the latter by using hydrogen or methane. Experimental results showed that the reaction rate was increased by the increase of reaction temperature in the range of $300^{\circ}C-422^{\circ}C$ and the removal efficiency of sulfur dioxide was high in case of small size copper particle. However the removal efficiency was decreased at higher temperature due to decomposition of cupric sulfate. The rate controlling step of this reaction was chemical reaction and deactivating catalysts model can be applied to this reaction. The rate constants for this reaction and deactivation are as follows ： k＝8,367exp(-10,298/RT) Kd＝2.23exp(-8,485/RT)

• 한국대기환경학회지
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• 제10권2호
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• pp.83-89
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• 1994

The reaction of sulfur dioxide with cupric oxide was investigated over a temperature range of 300-50$0^{\circ}C$, and the regenaration reaction was studied using cupric sulfate and hydrogen over a temperature range of 240-35$0^{\circ}C$ in a fixed bed reactor. The experimental results showed that the efficiencies for elimination and regenaration reactions were maximum at 45$0^{\circ}C$ and at 30$0^{\circ}C$ respectively. In both cases the experimental data could be interpreted properly by shrinking unreacted core model while the chemical reaction is rate controlling step. The reaction rate constants were determined to be 24.88 exp(-6724/RT) (cm/min) for elimination reaction, and 0.0165 exp(-2047/RT)(cm/min ) for regeneration reaction.

• 한국결정학회지
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• 제9권1호
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• pp.44-47
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• 1998

가정용 2.45GHz 마이크로파 오븐을 사용하여 A1 금속분말과 SiO2 분말간에 SHS방법에 의하여 산화/환원 반응을 통한 Al2O3 분말과 Si분말간의 복합체를 얻을 수 있었다. 분말간의 반응을 일으키기 위한 온도까지 승온시키기 위하여는 SiC 분말을 susceptor로 이용한 마이크로파 복합가열(Microwave Hybrid Heating)방법을 사용하여 분당 100℃의 승온 속도로 가열하였으며 반응은 850℃ 근처에서 일어났으며 가열 속도는 반응이 시작되면서 분당 200℃ 이상의 온도상승이 일어나면서 원하는 반응을 얻을 수 있었다.

• 생명과학회지
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• 제20권12호
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• pp.1829-1837
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• 2010

Maillard 반응의 기본이 되는 당과 아미노산을 결정하기 위하여 미더덕 체액, 6탄당인 glucose와 5탄당인 ribose를 기본으로 하여, thiamine, 아미노산으로는 methionine, taurine, glycine, alanine, threonine, cystine 등을 사용하였고, 실용적인 방안을 강구하기 위하여 식용하는 양파, 마늘, 감귤, 생강, 녹차, 파 등을 첨가하여 반응액을 만들었다. Ribose와 thiamine 구가 패널로부터 가장 높은 평가를 받았고, 이어서 glucose와 thiamine 구가, ribose와 methionine 구는 아주 나쁜 풍미를 형성하는 것으로 나타났다. 함황화합물인 taurine을 첨가한 glucose 및 ribose 구는 보통의 평가로 나타났고, 체액에 당과 아미노산을 첨가한 경우도 thiamine 구만 보통으로 평가되었으나 나머지 아미노산의 경우 싫어 하는 것으로 나타났다. 기본의 액즙-당 반응구에서는 장쇄지방산의 함량이 31.32-62.71%로 가장 높은 함량을 보였고, A, B, C구에서는 1,2-bezenedicarboxylic acid dibutyl ester의 함량도 20%를 상회하는 것으로 나타나 이들 화합물이 전체 향기성분의 50% 이상으로 이들이 체액-당 반응계의 주된 화합물로 생성되어, 체액을 활용한 조미료의 생산을 저렴한 비용으로 할 수 있는 것으로 나타났다.

• 한국수소및신에너지학회논문집
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• 제33권6호
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• pp.723-732
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• 2022

Cracking ammonia inside solid oxide fuel cell (SOFC) stack is a compact and simple way. To prevent sharp temperature fluctuation and increase cell efficiency, the decomposition reaction should be spread on whole cell area. This leading to a question that, how does anode thickness affect the conversion rate of ammonia and the cell voltage? Since the 0D model of SOFC is useful for system level simulation, how accurate is it to use equilibrium solver for internal ammonia cracking reaction? The 1D model of ammonia fed SOFC was used to simulate the diffusion and reaction of ammonia inside the anode electrode, then the partial pressure of hydrogen and steam at triple phase boundary was used for cell voltage calculation. The result shows that, the ammonia conversion rate increases and reaches saturated value as anode thickness increase, and the saturated thickness is bigger for lower operating temperature. The similar cell voltage between 1D and 0D models can be reached with NH₃ conversion rate above 90%. The 0D model and 1D model of SOFC showed similar conversion rate at temperature over 750℃.