• 대한기계학회논문집B
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• 제33권1호
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• pp.46-52
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• 2009

The oxidation of surrogate mixtures for gasoline fuel was studied numerically in perfectly stirred reactor(PSR) to develope the needed detailed reaction mechanism. The reaction mechanism was assembled with the mechanisms for the oxidation of iso-octane or kerosene. It was shown that the reaction model predicted reasonably well the concentration profiles of fuel and major species reported in the literature. As the addition of kerosene into iso-octane as fuel was increased, the concentrations of $C_2H_2$ and benzene became high. Especially benzene known as a carcinogen appeared at a very high concentration in the flue gases.

• 한국연소학회지
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• 제16권2호
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• pp.16-22
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• 2011

It is a challenging task to apply large detailed chemical mechanisms of fuel oxidation in simulation of complex combustion phenomena. There exist a few systematic methodologies to reduce detailed chemical mechanisms to smaller sizes involving less computational load. This research work concerns generation of a skeletal chemical mechanism by a directed relation graph with specified accuracy requirement. Two sequential stages for mechanism reduction are followed in a perfectly stirred reactor(PSR) for high temperature chemistry and to consider the autoignition delay time for low and high temperature chemistry. Reduction was performed for the detailed chemical mechanism of n-heptane consisting of 561 species and 2539 elementary reaction steps. Validation results show acceptable agreement for the autoignition delay time and the PSR calculation in wide parametric ranges of pressure, temperature and equivalence ratio.

• 한국연소학회지
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• 제5권1호
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• pp.7-18
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• 2000

Numerical simulations of counterflow non-premixed $CH_4/C_2HCl_3/Air$ flames added 8%(by volume) C2HCl3 on the fuel side are conducted at atmospheric pressure using a detailed chemical reaction mechanism in order to understand the effect of strain rates. A detailed sensitivity analysis is also performed in order to assess the relative influence of each reaction on the flame established at a strain rate of 200s-1. The structure of flames (i.e., temperature, velocity, and concentration of species) established at both a strain rate of 150s-1 and 300s-1 are investigated. As the strain rate increases, the "flame zone" is restricted to a narrower range and the position of maximum temperature is shifted to the fuel side. The concentrations of major species, H2O, CO, H2, HCl, Cl2, and Cl are decreased with increased strain rate. The reaction involving chlorine, CH4 + Cl $\rightarrow$ CH3 + HCl, instead of the reaction, CH4 + H $\rightarrow$ CH3 + H2 influences the consumption of methane. C2HCl3 + OH $\rightarrow$ CHCl2 + CHOCl and HCl + OH $\rightarrow$ H2O + Cl, are major reactions, through which OH radicals are consumed.

• 한국자동차공학회논문집
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• 제19권4호
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• pp.64-71
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• 2011

Homogeneous charge compression ignition (HCCI) was the best concept able to provide low NOx and PM in diesel engine emissions. This new alternative combustion process was mainly controlled by chemical kinetics in comparison with the conventional combustion in internal combustion engine. In this paper, detailed kinetic reaction mechanisms of diesel surrogate was investigated to understand the diesel HCCI engine combustion. It was tested two existing mechanisms and two new mechanisms for the comparison of experimental result. The best mechanism for diesel surrogate was suggested through this comparison.

• 한국연소학회:학술대회논문집
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• 한국연소학회 2014년도 제49회 KOSCO SYMPOSIUM 초록집
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• pp.5-7
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• 2014

A skeletal mechanism of coal combustion was derived from a detailed coal combustion kinetic mechanism through an importance analysis of chemical pathways. The reduction process consists of roughly two parts. The first process is performed based on a connectivity analysis between species. In this process, DRGEPSA is chosen for reduction process. Strongly connected species and related reactions from the important species set as start species by the operator are sorted into the reduced mechanism. About 70% of species and reactions can be removed with a limited accuracy loss. Subsequently the second reduction process, CSP, is performed. This method focuses on an importance of each reaction and can reduce a volume of mechanism appropriately. Through these analyses, a skeletal mechanism is generated that is including 65 species and 150 reactions. The generated skeletal mechanism is verified through a comparison with the detailed mechanism in the homogeneous reactor model of CHEMKIN-PRO under wide range of conditions. The generated mechanism can give an advantage in the analysis of coal combustion characteristics in detail in large scale simulations such as LES and DNS.

• 한국연소학회지
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• 제13권1호
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• pp.17-22
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• 2008

A partly implicit/quasi-explicit method is introduced for the solution of detailed chemical kinetics with stiff source terms based on the standard fourth-order Runge-Kutta scheme. Present method solves implicitly only the stiff reaction rate equations, whereas the others explicitly. The stiff equations are selected based on the survey of the chemical Jaconian matrix and its Eigenvalues. As an application of the present method constant pressure combustion was analyzed by a detailed mechanism of hydrogen-air combustion with NOx chemistry. The sensitivity analysis reveals that only the 4 species in NOx chemistry has strong stiffness and should be solved implicitly among the 13 species. The implicit solution of the 4 species successfully predicts the entire process with same accuracy and efficiency at half the price.

• 공업화학
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• 제16권1호
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• pp.9-14
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• 2005

펜톤 반응(2가 철+과산화수소)은 오늘날 환경기술분야에서 응용 가능성이 높아 큰 주목을 받고 있으며, 그 원리를 응용한 새로운 기술들이 활발하게 연구되고 있다. 하지만 다양한 응용 연구에도 불구하고, 그 화학반응의 상세한 메커니즘은 아직도 명확히 밝혀지지 않았으며 연구자들 사이에 여전히 논쟁이 진행되고 있다. 지금까지 학계에서는 펜톤 반응에서 생성되는 (산화)반응성이 큰 화학종으로 수산화 라디칼 또는 고가 산화철 복합체가 제시되어 왔는데, 본고에서는 이러한 논의들의 핵심적인 내용을 비판적으로 정리, 고찰하고자 하였다.

• 대한기계학회논문집B
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• 제25권10호
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• pp.1303-1310
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• 2001

In order to be applicable to the combustion modelling of stratified charged combustion like that of - lean burn and GDI engine, the correlations of laminar burring velocities fur several hydrocarbon fuels and methanol are needed over a wide range of equivalence ratio, pressure and temperature. In this study, these correlations are modeled in the 1311owing form based on the experimental and Muller\`s modeling results for several fuels, where $\alpha$, ξ, and ξ are functions of pressure and temperature, $S_{L}$ =$\alpha$ exp[-ξ($\Phi$-$\Phi$$_{m}$)$^{2}$ -exp {-ζ($\Phi$-$\Phi$$_{m}$)}-ζ($\Phi$-$\Phi$$_{m}$)]. By using the results calculated by PREMIX code with Sloane\`s detailed chemical reaction mechanism for propane, it is verified that the coefficients of the abode modeling can be determined by considering laminar burning velocity data only in a range of equivalence ratio less than $\Phi$$_{m}$. Therefore, Muller\`s modeling results can be adopted leer modeling of the pressure and temperature dependency. Compared with the results of the existing Keck'and Gulder's models, those of the present one showed the good agreement of the recent experimental data, especially in the range of lean and rich sides.s.des.s.

• Bulletin of the Korean Chemical Society
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• 제35권9호
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• pp.2673-2678
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• 2014

The detailed mechanisms of the efficient $\small{L}$-proline and pyrrolidine catalyzed transamidation of acetamide with benzylamine have been investigated using density functional theory (DFT) calculations. Our calculated results show: (1) the mechanisms of two catalytic cycle reactions are similar. However, the rate-determining steps of their reactions are different for the whole catalytic process. One is the intramolecular nucleophilic addition reaction of 1-COM, the other is hydrolysis reaction of 2-C. (2) COOH group of $\small{L}$-proline is essential for efficient transamidation. The computational results are in good agreement with the experiment finding and mechanism resported by Rao et al. for $\small{L}$-proline-catalyzed synthesis of amidesin good to excellent yields.

• 한국대기환경학회:학술대회논문집
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• 한국대기환경학회 2003년도 춘계학술대회 논문집
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• pp.163-164
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• 2003

Reaction dynamics plays an essential role in understanding the microscopic mechanism of elementary chemical processes at the molecular level. Detailed studies of the reactions of atomic species such as hydrogen and second-row atoms with small closed-shell molecules have provided important insights into hydrocarbon synthesis, combustion, interstellar space and atmospheric chemistry. Despite its mechanistic significance, however, the investigations of atom-radical reaction dynamics are quite scarce in comparison to the extensive studies of atom-molecule reactions. (omitted)