• 한국연소학회지
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• 제21권3호
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• pp.16-23
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• 2016

In this study, skeletal mechanisms are produced by directed relation graph with specified threshold value and sensitivity analysis based on species database from the directed relation graph. Skeletal mechanism is optimized through the elimination of unimportant reaction steps by computational singular perturbation importance index. Reduction is performed for the detailed mechanism of methyl butanoate consisting of 264 species and 1219 elementary reactions. Validation shows acceptable agreement for auto-ignition delays in wide parametric ranges of pressure, temperature and equivalence ratio. Methyl butanoate has been proposed as a simple biodiesel surrogate although the alkyl chain consists of four carbon atoms. The resulting surrogate mechanism for n-heptane and MB consists of 76 species and 226 reaction steps including those for NOx.

• 한국연소학회지
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• 제13권1호
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• pp.10-16
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• 2008

Numerical simulations of freely propagating premixed flames burning mixtures of methane and chlorinated hydrocarbons in fuel are performed at atmospheric pressure in order to understand the effect of chlorinated hydrocarbons on the formation of nitrogen oxide. A detailed chemical reaction mechanism is used, the adopted scheme involving 89 gas-phase species and 1017 elementary forward reaction steps. Chlorine atoms available from chlorinated hydrocarbons inhibit the formation of nitrogen oxides by lowering the concentration of radical species. The reduction of NO emission index calculated with thermal or prompt NO mechanism is not linear and is probably related to the saturation effect as $CH_3Cl$ addition is increased, In the formation or consumption of nitrogen oxide, the $NO_2$ and NOCl reactions play an important role in lean flames while the HNO reactions do in rich flames. The molar ratio of Cl to H in fuel has an effect on the magnitude of NO emission index.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2000년도 추계학술대회논문집B
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• pp.704-709
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• 2000

Laminar burning velocities of propane- and iso-octane-air mixtures have been numerically modelled over a wide range of equivalence ratio, pressure and temperature. These correlations are applicable to the modelling of stratified charged combustion like that of lean bum and GDI engine combustion. The numerical models are based on the results calculated by PREMIX code with Sloane's detailed chemical reaction mechanism for propane and FlameMaster code with Peters' for iso-octane. Laminar burning velocity for two fuels showed a pressure and temperature dependence in the following form, in the range of $0.1{\sim}4MPa$, and $300{\sim}1000K$, respectively. $S_L={\alpha}\;{\exp}[-\xi({\phi}-{\phi}_m)^2-{\exp}\{-{\xi}({\phi}-{\phi}_m)\}-{\xi}({\phi}-{\phi}_m)]$ where ${\phi}_m=1.07$, and both of ${\alpha}$ and ${\xi}$ are functions of pressure and temperature. Compared with the results of the existing models, those of the present one showed the good agreement of the recent experiment data, especially in the range of lean and rich sides. Judging from the calculated results of the stratified charged combustion by using STAR-CD, the above modelling prove to be more suitable than the other ones.

• 한국식품영양과학회지
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• 제23권5호
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• pp.867-878
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• 1994

A general overview of the lipid peroxidation and its nutritional significance are presented ,with emphasis on the reaction mechaisms, peroxidized products, further interaction and nutritional/biological deterioration in a series of oxidative process. Overall mechanism with various factors and elements for initiation , propagation and termination of free radical reaction is reviewed and the primary /secondary products of peroxidized lipids are defined. Since these products are potentially reactive substances that can cause deterioration of proteins /amino acids and vitamins (carotene, tocopherols and ascorbic acid etc), mechanism and actual damages of their deterioration in some foods and biological models are outlined. Especially , chemical changes caused by interaction of peroxidized products (related hydroperoxides, radicals and malonaldehye etc) and protein are emphasized here. And also, the detailed mechanisms on radical scavenging of the these vitamins which are the most prominent natural antioxidants are presented . Additionally , the possible roles of peroxidicaed lipids and their secondary products in the process of aging an carcinogenesis are briefly discussed . However, it is important to not that more detailed and integrated studies on the reaction kinetics, energetics of peroxidation, their decomposed products , biochemical interaction potential damaging/aging / carcinogenic effects, protection from their oxidative spoilage and novel antioxidants in food and heterogeneous biological systems will be essential in order to assessing the implication of lipid peroxidation to human nutrition and health.

• 한국자동차공학회논문집
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• 제21권3호
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• pp.74-81
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• 2013

Due to its accuracy and efficiency, reduced kinetic mechanism of diesel surrogate is widely used as fuel model when applying 3-D diesel engine simulation. But for the well-developed prediction of diesel surrogate reduced kinetic mechanism, it is important to know some meaningful factors which affect to ignition delay time. Meanwhile, ignition delay time consists of two parts. One is the chemical ignition delay time related with the chemical reaction, and the other is the physical ignition delay time which is affected by physical behavior of the fuel droplet. Especially for chemical ignition delay time, chemical properties of each fuel were studied for a long time, but researches on their mixtures have not been done widely. So it is necessary to understand the chemical characteristics of their mixtures for more precise and detailed modeling of surrogate diesel oil. And it shows same ignition trend of paraffin mixture with those of single component, and shorter ignition delay at low/high initial temperature when mixing paraffin and toluene.

• 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.

• 한국화재소방학회:학술대회논문집
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• 한국화재소방학회 2008년도 춘계학술논문발표회 논문집
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• pp.100-103
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• 2008

Autoignition suppression of hydrogen/air premixed mixtures by $CF_3CHFCF_3$(HFP) was investigated computationally. Numerical simulation was performed in isobaric and homogeneous system to evaluate the induction times. The detailed chemistry of 93 species and 817 reaction mechanism was introduced for hydrogen/air/HFP mixtures. The results shows the similar concentrations for the major reactants such as hydrogen and oxygen during autoignition while water vapor produced at the ignition temperature was decomposed later, which leaded to the shoulder on the concentration of H, OH and O radical with time. The fluorine included from HFP was converted mainly to stable HF and the carbon was formed to various species, CF2, CF2O, CO etc. More details of chemical effects of HFP addition will be investigate with sensitivity analysis in the near future.

• 한국자동차공학회논문집
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• 제10권6호
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• pp.80-89
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• 2002

The flame structure and soot formation in Acetylene-Air nonpremixed jet flame are numerically analyzed. We employed two variable approach to investigate the soot formation and oxidation processes. The present soot reaction mechanism involves nucleation, surface growth, particle coagulation, and oxidation steps. The gas phase chemistry and the soot nucleation, surface growth reactions are coupled by assuming that the nucleation and soot mass growth has the certain relationship with the concentration of pyrene and acetylene. We also employed laminar flamelet model to calculate the thermo-chemical properties and the proper soot source terms from the information of detailed chemical kinetic model. The numerical and physical model used in this study successfully predict the essential features of the combustion processes and soot formation characteristics in the reaction flow field.

• 한국연소학회지
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• 제16권2호
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• pp.9-15
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• 2011

Homogeneous charge compression ignition(HCCI) is the best concept able to provide low NOx and PM in diesel engine emissions. This new alternative combustion process is mainly controlled by chemical kinetics in comparison with the conventional combustion in internal combustion engine. In this paper, combustion characteristics of HCCI engine with suggested diesel surrogate(heptane/toluene mixture fuel) reaction mechanism were numerically investigated by heptane/toluene mixture ratio and EGR ratio. As results, the ignition timing became faster with increasing of heptane, and an initial oxidation and the ignition timing of the mixture fuel were affected by heptane and toluene, respectively.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2001년도 춘계학술대회논문집D
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• pp.697-702
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• 2001

Numerical simulations of 1,2 dichloroethane(EDC) pyrolysis are conducted to understand the process on the production of the vinyl chloride monomer(VCM) and by-products. A chemical kinetic mechanism is developed, the adopted scheme involving 44 gas-phase species and 260 elementary forward and backward reactions. Detailed sensitivity analyses and the rates of production analysis are performed on each of the reactions and the various species, respectively. The concentrations of EDC, VCM, and HCI predicted by this mechanism are in good agreement with those deduced from experiments of commercial and laboratory scale. The mechanism is found to accurately predict the VCM yield and the production of by-products by varying the ranges of pyrolysis temperature, residence time, and pressure which impact on the pyrolysis of 1,2 dichloroethane. The influence of reactions related to H atom on the relative sensitivity of EDC becomes important as the residence time increases. The pyrolysis of EDC mainly occurs through $C_{2}H_{4}Cl_{2}+Cl=CH_{2}ClCHCl$.