• Bulletin of the Korean Chemical Society
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• v.29 no.5
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• pp.1051-1054
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• 2008

The entropy production in a non-equilibrium state based on the reversible Oregonator model of the Belousov-Zhabotinskii (BZ) reaction system has been studied. The reaction affinity and the reaction rate for the individual steps have been calculated by varying the concentrations of key variables in the system. The result shows a linear relationship between the reaction affinity and the reaction rate in the given concentration range. However, the overall entropy calculated on the basic assumption that the entropy in a reaction system corresponds to the summation of a product of reaction affinity and reaction rate of individual steps shows a nonlinearity of the reaction system. The results well agrees with the fact that the entropy production is not linear or complicated function in a non-linear reaction system.

• Applied Chemistry for Engineering
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• v.24 no.4
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• pp.375-381
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• 2013

Kinetics data were obtained for steam reforming of methane and natural gas over the commercial nickel catalyst. Variables for the steam reforming were the reaction temperature and partial pressure of reactants. Parameters for the Power law rate model and the Langmuir-Hinshelwood model were obtained from the kinetic data. As a result of the reforming reaction using pure methane as a reactant, the reaction rate could be determined by the Power law rate model as well as the Langmuir-Hinshelwood model. In the case of methane in natural gas, however, the Langmuir-Hinshelwood model is much more suitable than the Power law rate model in terms of explaining methane reforming reaction. This behavior can be attributed to the competitive adsorption of methane, ethane, propane and butane in natural gas over the same catalyst sites.

• Journal of environmental and Sanitary engineering
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• v.17 no.1
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• pp.69-74
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• 2002

This study explored for treatment processes by investigating the treatment efficiency and reaction mechanism through oxidation reaction using UV and $O_3$ as oxidant in compensate the wastewater containing nitrobenzene that is non biodegradable organic. Also by modeling these reactions, we try to step explanation of optimum reaction rate and reaction mechanism as the development of the computer program predictable the reaction rate by modeling the reaction. By using this model, after kinetic constant for each reaction from an experimental data is made an optimization and for hardly contribute to reaction rate in reaction kinetic equation is made an ignorance and suppose the simplified reaction mechanism, examined the propriety of computer simulation model and simplified reaction mechanism by comparing and inspecting the reaction kinetic constant and masstransfer coefficient. An investigation results for destructional treatment of nitrobenzene in the wastewater as non-biddegradable organic using UV, $O_3{\;}O_2{\;}H_2O_2-UV$ as oxidant.

• Industry Promotion Research
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• v.3 no.2
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• pp.1-8
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• 2018

In this study, the reaction mechanism of ethane and the reaction rate equation suitable for hydrocarbon reforming were studied. Through the reaction mechanism analysis, it was confirmed that three reactions (CO2 + H2, C2H6 + H2, C2H6 + H2O) proceed during the reforming reaction of ethane, each reaction rate (CO2+H2($r=3.42{\times}10-5molgcat.-1\;s-1$), C2H6+H2($r=3.18{\times}10-5mol\;gcat.-1s-1$), C2H6+H2O($r=1.84{\times}10-5mol\;gcat.-1s-1$)) was determined. It was confirmed that the C2H6 + H2O reaction was a rate determining step (RDS). And the reaction equation of this reaction can be expressed as r = kS * (KAKBPC2H6PH2O) / (1 + KAPC2H6 + KBPH2O) (KA = 2.052, KB = 6.384, $kS=0.189{\times}10-2$) through the Langmuir-Hinshelwood model. The obtained equation was compared with the derived power rate law without regard to the reaction mechanism and the power rate law was relatively similar fitting in the narrow concentration change region (about 2.5-4% of ethane, about 60-75% of water) It was confirmed that the LH model reaction equation based on the reaction mechanism shows a similar value to the experimental value in the wide concentration change region.

• Journal of the Korean Society of Combustion
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• v.19 no.4
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• pp.49-55
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• 2014

Design criterion for the size of micro Pt-catalytic combustor is investigated in terms of heat release rate. One-dimensional plug flow model is applied to determine the surface reaction constants using the experimental data at stoichiometric butane-air mixture. With these reaction constants, the mass fraction of butane and heat release rate predicted by the plug flow model are in good agreement with the experimental data at the combustor exit. The relationship between the size of micro catalytic combustor and mixture flowrate is introduced in the form of product of two terms-the effect of fuel conversion efficiency, and the effect of chemical reaction rate and mass transfer rate.

• Clean Technology
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• v.19 no.1
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• pp.51-58
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• 2013

In this study, kinetics data was obtained for steam reforming reaction of ethane over the nickel catalyst. The variables of steam reforming reaction were reaction temperature, partial pressure of ethane, and mole ratio of steam and ethane. Parameters for the power rate law kinetic model and the Langmuir-Hinshelwood model were obtained from the kinetic data. Also, sizing of steam reforming reactor was performed by using PRO/II simulator. For the steam reforming reaction of ethane, Langmuir-Hinshelwood model determining the reaction rate by the surface reaction was better suited than a simple power rate law kinetic model. On water-gas-shift reaction, power rate law kinetic model was well fitted to the kinetic data. Reactor size can be calculated for production of hydrogen through PRO/II simulation.

• 한국연소학회:학술대회논문집
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• 2014.11a
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• pp.59-62
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• 2014

Predicting coal combustion by computational fluid dynamics (CFD) requires a combination of complicated flow and reaction models for turbulence, radiation, particle flows, heterogeneous combustion, and gaseous reactions. There are various levels of models available for each of the phenomena, but the use of advanced models are significantly restricted in a large-scale boiler due to the computational costs and the balance of accuracy between adopted models. In this study, the influence of coal devolatilization model and turbulent mixing rate was assessed in CFD for a commercial boiler at 500 MWe capacity. For coal devolatilization, two models were compared: i) a simple model assuming single volatile compound based on proximate analysis and ii) advanced model of FLASHCHAIN with multiple volatile species. It was found out that the influence of the model was observed near the flames but the overall gas temperature and heat transfer rate to the boiler were very similar. The devolatilization rate was found not significant since the difference in near-flame temperature became noticeable when it was multiplied by 10 or 0.1. In contrast, the influence of turbulent mixing rate (constant A in the Magnussen model) was found very large. Considering the heat transfer rate and flame temperature, a value of 1.0 was recommended for the rate constant.

• 한국연소학회:학술대회논문집
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• 2015.12a
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• pp.69-72
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• 2015

Computational fluid dynamics (CFD) modeling of large-scale coal-fired boilers requires a complicated set of flow, heat transfer and combustion process models based on different degrees of simplification. This study investigates the influence of coal devolatilization, char conversion and turbulent gas reaction models in CFD for a tangential-firing boiler at 500MWe capacity. Devolatilization model is found out not significant on the overall results, when the kinetic rates and the composition of volatiles were varied. In contrast, the turbulence mixing rate influenced significantly on the gas reaction rates, temperature, and heat transfer rate on the wall. The influence of char conversion by the unreacted core shrinking model (UCSM) and the 1st-order global rate model was not significant, but the unburned carbon concentration was predicted in details by the UCSM. Overall, the effects of the selected models were found similar with previous study for a wall-firing boiler.

• Polymer(Korea)
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• v.25 no.1
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• pp.25-32
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• 2001

The kinetics of ester interchange reaction of dimethyl naphthalate(DMN) with ethylene glycol(EG) has been studied in the range of 180-200 $^{\circ}C$ using zinc and manganese catalysts. The reaction was performed in a semibatch reactor under nonisothermal condition and the degree of reaction was calculated from experimental data of methanol removal rate and reaction temperature. As a reaction model, both the functional group model and the molecular species model were applied and analysed. In case of zinc catalyst, the ratio of reaction rate of methyl hydroxyethyl naphthalate(MHEN) with EG on that of DMN with EG is about 1.4, whereas in case of manganese catalyst the ratio is about 4.3, which implies that the reaction rate is quite dependent on the type of catalyst. In case of zinc catalyst, the reaction order of catalyst concentration on either DMN or MHEN and EG is less than 1, whereas in case of manganese catalyst, the reaction order is larger than 1. The activation energy for zinc and manganese catalyst, irrespective of the type of molecular species, e.g., DMN and MHEN, were found to be 25000 and 28750 cal/mol, respectively. As a result of comparing two reaction model, the molecular species model fits well for the experimental data.

• Journal of Environmental Science International
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• v.6 no.4
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• pp.399-407
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• 1997

The pyrolysis reactions of atomic hydrogen with chloroform were studied In a 4 cm 1.6. tubular flow reactor with low flow velocity 1518 cm/sec and a 2.6 cm 1.4. tubular flow reactor with high flow velocity (1227 cm/sec). The hydrogen atom concentration was measured by chemiluminescence titration with nitrogen dioxide, and the chloroform concentrations were determined using a gas chromatography. The chloroform conversion efficiency depended on both the chloroform flow rate and linear flow velocity, but 416 not depend on the flow rate of hydrogen atom. A computer model was employed to estimate a rate constant for the initial reaction of atomic hydrogen with chloroform. The model consisted of a scheme for chloroform-hydrogen atom reaction, Runge-Kutta 4th-order method for Integration of first-order differential equations describing the time dependence of the concentrations of various chemical species, and Rosenbrock method for optimization to match model and experimental results. The scheme for chloroform-hydrogen atom reaction Included 22 elementary reactions. The rate constant estimated using the data obtained from the 2.6 cm 1.4. reactor was to be 8.1 $\times$ $10^{-14}$ $cm^3$/molecule-sec and 3.8 $\times$ $10^{-15}$ cms/molecule-sec, and the deviations of computer model from experimental results were 9% and 12% , for the each reaction time of 0.028 sec and 0.072 sec, respectively.