• 한국에너지공학회:학술대회논문집
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• 한국에너지공학회 2001년도 추계 학술발표회 논문집
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• pp.69-76
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• 2001

The coal gasification process of a slurry feed type, entrained-flow coal gasifier was numerically predicted in this paper. By divding the complicated coal gasification process into several simplified stages suh as slurry evaporation, coal devolitilisation and two-phase reactions coupled with turbulent flow and two-phase heat transfer, a comprehensive numerical model was constructed to simulate the coal gasification process. The k-$\varepsilon$turbulence model was used for the gas phase flow while the Random-trajectory model was applied to describe the behavior of the coal slurry particles. The unreacted-core shrinking model and modified Eddy Break-Up(EBU) model were used to simulate the heterogeneous and homogeneous reactions, respectively. The simulation results obtained the detailed informations about the flow field, temperature inside the gasifier. Meanwhile, the simulation results were compared with the experimental data as function of $O_2$/coal ratio. It illustrated that the calculated carbon conversions agreed with the measured ones and that the measurd quality of the atngas was better than the calculated one when the $O_2$/coal ratio increases. The result was related with the total heat loss through the gasifier and uncertain kinetics for the heterogeneous reactions.

• 한국수소및신에너지학회논문집
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• 제20권4호
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• pp.344-351
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• 2009

A multi-zone model was used to predict the operating range of homogeneous charge compression ignition (HCCI) engine, the boundaries of the operating range were determined by knock (presented by ring intensity), misfire (presented by sensitivity of indicated mean effective pressure to the initial temperature). A HCCI engine fueled with Di-Methyl Ether (DME) was simulated under different initial temperature and equivalence ratios, and the operating range was well produced by the model. Furthermore, the model was applied to develop the operating range for thermal stratification in the preceding condition of initial temperature and equivalence ratios. The computations were conducted using Senkin application of the CHEMKINII kinetics rate code.

• Bulletin of the Korean Chemical Society
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• 제26권1호
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• pp.139-145
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• 2005

Artificial neural networks (ANNs), for a first time, were successfully developed for the modeling and prediction of solvent effects on rate constant of [2+2] cycloaddition reaction of diethyl azodicarboxylate with ethyl vinyl ether in various solvents with diverse chemical structures using quantitative structure-activity relationship. The most positive charge of hydrogen atom (q$^+$), dipole moment ($\mu$), the Hildebrand solubility parameter (${\delta}_H^2$) and total charges in molecule (q$_t$) are inputs and output of ANN is log k$_2$ . For evaluation of the predictive power of the generated ANN, the optimized network with 68 various solvents as training set was used to predict log k$_2$ of the reaction in 16 solvents in the prediction set. The results obtained using ANN was compared with the experimental values as well as with those obtained using multi-parameter linear regression (MLR) model and showed superiority of the ANN model over the regression model. Mean square error (MSE) of 0.0806 for the prediction set by MLR model should be compared with the value of 0.0275 for ANN model. These improvements are due to the fact that the reaction rate constant shows non-linear correlations with the descriptors.

• 공업화학
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• 제19권3호
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• pp.277-286
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• 2008

본 논문은 미생물 성장 공정에서의 기질 저해에 관한 modified Haldane 모델의 이론적 유도를 다룬다. 생물학적 개념인 기질-수용체 복합체의 작동 메커니즘을 바탕으로 새로운 미생물학적 동특성인 N-중첩된 다중 기질 저해 모델의 유도와 더불어 일반화가 이론적으로 고찰되었는데, 이것은 효소 반응에서의 단순 기질 저해 메커니즘이 자연스럽게 확장된 것이다. 결과적으로, 본 기질 저해에 관한 modified Haldane 모델은 완전저해 기질농도라는 생물학적 상수를 포함하고 있는, 잘 설계된 4-파라메터 동특성 모델임이 밝혀졌다.

• 자원리싸이클링
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• 제30권1호
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• pp.3-13
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• 2021

고급강은 소비자가 원하는 적절한 조성을 갖추고 있고 비금속 개재물의 제어를 통해 높은 청정도를 지닌 강을 의미하며, 철강 제품의 품질은 2차 정련 공정에서 제어하는 것이 지배적이다. 2차 정련에서는 시간이 흐름에 따라 용강, 슬래그, 비금속 개재물, 내화물 및 합금원소 간의 복잡한 반응이 동시에 일어나기 때문에 공정에 대한 제어가 쉽지 않다. 따라서 이전 연구자들은 2차 정련의 공정 예측을 위해 Kinetic 기반의 시뮬레이션 모델을 발표하였고, 정밀한 공정 예측을 위해 현재까지 발표된 시뮬레이션 모델들의 검토 및 분석이 필요하다. 본 연구에서는 Coupled Reaction 모델 기반의 2차 정련 모델들을 분석 및 검토하였고, 시뮬레이션 결과를 검토하였다.

• 한국폐기물자원순환학회지
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• 제34권7호
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• pp.685-696
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• 2017

This study focuses on computational particle fluid dynamics (CPFD) modeling for the fast pyrolysis of biomass in a conical spouted bed reactor. The CPFD simulation was conducted to understand the hydrodynamics, heat transfer, and biomass fast pyrolysis reaction of the conical spouted bed reactor and the multiphase-particle in cell (MP-PIC) model was used to investigate the fast pyrolysis of biomass in a conical spouted bed reactor. A two-stage semi-global kinetics model was applied to model the fast pyrolysis reaction of biomass and the commercial code (Barracuda) was used in simulations. The temperature of solid particles in a conical spouted bed reactor showed a uniform temperature distribution along the reactor height. The yield of fast pyrolysis products from the simulation was compared with the experimental data; the yield of fast pyrolysis products was 74.1wt.% tar, 17.4wt.% gas, and 8.5wt.% char. The comparison of experimental measurements and model predictions shows the model's accuracy. The CPFD simulation results had great potential to aid the future design and optimization of the fast pyrolysis process for biomass.

• KSBB Journal
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• 제26권4호
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• pp.300-304
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• 2011

Phytases are hydrolytic enzymes that catalyze the sequential hydrolysis of phytic acid (myo-inositol-1,2,3,4,5,6-hexakisphosphate) to myo-inositols with lower numbers of phosphate groups. Two types of phytases have been identified which initiate hydrolysis of the phytic acid at either the 3- or 6- position of the inositol ring. In the present investigation, a mathematical model was proposed and computed to estimate maximum enzyme reaction rate constants which fit the experimental data obtained by other authors. Although the data points were scattered to some extent, good agreement was found between the model and the experiment data. It appears that the maximum rate constants of removal of the first, second, and third phosphate groups were not equal. Also there was neither a steady trend upward or downward in the rate constants with the stepwise hydrolysis reactions.

• 한국세라믹학회지
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• 제24권5호
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• pp.417-422
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• 1987

Kinetic studies were made on the thermal decomposition of hydrated magnesium aluminum double sulfate by a nonisothermal TG method. Thermal analyses of the dehydration of tricosahydrate showed that the reaction proceeded via decahydrate to the anhydrous MgAl2(SO4)4 in the range 50$^{\circ}$to 400$^{\circ}C$. Decomposition of MgAl2(SO4)4 occurred as the two-step between 650$^{\circ}$ and 970$^{\circ}C$. Dehydration of MgAl2(SO4)4$.$23H2O and a 2D diffusion controlled with an activation energy of 16.6kcal/mole, respectively. MgAl2(SO4)4 fitted the contracting volume model with an activation energy of 10.5kcal/mole, and MgSO4 fitted a contracting area model with an activation of 4.5kcal/mole.

• 한국생물정보학회:학술대회논문집
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• 한국생물정보시스템생물학회 2005년도 BIOINFO 2005
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• pp.272-277
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• 2005

We introduce a new approach to optimize the parameters in biological kinetic models by quantifier elimination (QE), in combination with numerical simulation methods. The optimization method was applied to a model for the inhibition kinetics of HIV proteinase with ten parameters and nine variables, and attained the goodness of fit to 300 points of observed data with the same magnitude as that obtained by the previous optimization methods, remarkably by using only one or two points of data. Furthermore, the utilization of QE demonstrated the feasibility of the present method for elucidating the behavior of the parameters in the analyzed model. The present symbolic-numeric method is therefore a powerful approach to reveal the fundamental mechanisms of kinetic models, in addition to being a computational engine.

• 대한기계학회논문집B
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• 제26권10호
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• pp.1394-1405
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• 2002

The performance of micro-actuators utilizing radiometric forces are studied numerically. The Knudsen number based on gas density and characteristic dimension is varied from near-continuum to highly rarefied conditions. Direct simulation Monte Carlo(DSMC) calculations have been performed to estimate the performance of the micro-actuators. In the present DSMC method, the variable hard sphere molecular model and no time counter technique are used to simulate the molecular collision kinetics. For simulation of diatomic gas flows, the Borgnakke-Larsen phenomenological model is adopted to redistribute the translational and internal energies.