• Bulletin of the Korean Chemical Society
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• v.33 no.12
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• pp.4098-4102
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• 2012

The potential energy surface (PES) for the loss of HCN from the pyrimidine molecular ion has been explored using quantum chemical calculations. Possible reaction pathways to form five $C_3H_3N^{+{\bullet}}$ isomers have been obtained with Gaussian 4 model calculations. The rate constant for the HCN loss and the product branching ratio have been calculated using the Rice-Ramsperger-Kassel-Marcus theory on the basis of the obtained PES. The resultant rate constant agrees with the previous experimental result. By a kinetic analysis, it is proposed that the formation of $CH=CHC{\equiv}NH^{+{\bullet}}$ is favored near the dissociation threshold, while the formation of $CH=CHN{\equiv}CH^{+{\bullet}}$ is favored at high energies.

• 한국연소학회:학술대회논문집
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• 2015.12a
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• pp.53-56
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• 2015

A combined experimental and numerical study has been conducted to investigate the downstream interaction between simulated SNG-air premixed flames in fuel composition of 91% $CH_4$ + 6% $C_3H_8$ + 3% $H_2$. In this study, the effects of fuel molar concentration(lean-rich) and strain rate($a_g$) were major parameters. A main focus is to investigate flames behavior and chemical interaction at flames downstream. The numerical results were calculated by OPPDIF application. The reaction mechanism adopted was USC-II model including C3 reaction.

• International Journal of Korean Welding Society
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• v.2 no.1
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• pp.11-14
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• 2002

A metallurgical model for bainite transformation kinetics in the coarse-grained heat affected zone(CGHAZ) on the basis of an Avrami-type equation was studied. Isothermal transformation tests were carried out to obtain the empirical equations for incubation time and Avrami kinetic constants for C-Mn-Mo-Ni steel. The effect of prior austenite grain size(PAGS) on the reaction rate of bainite was also investigated. Compared with experimental transformation behavior of bainite, the predicted behavior was in good agreement. It was also found that a smaller grain size retard the bainite reaction rate, contrary to the classical grain size effect and this is considered to be caused by constraint of grain size to bainite growth.

• Proceedings of the Korea Concrete Institute Conference
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• 2008.04a
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• pp.513-516
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• 2008

In this study the prediction model of Chloride Ion progress rate of concrete using steel powder as an addition is developed, in which the reduction of not only the diffusion rate of $Cl^-$ but also the corrosion rate by replenishment of pore by corrosion products. The model is based on the diffusions of $Cl^-$ and its reaction with $Fe^{2+}$, in chloride attack progression region. The model can also explain the characteristics of chloride ion permeation resistance of concrete that the matrix is densified due to corrosion products. The prediction by the model agreed well the experimental data in which the concrete using steel powder, and it showed the lower rate in long-term age to Chloride Ion progress rate than the concrete without steel powder. Consequently the model can predict Chloride Ion progress rate of concrete exposed in the atmosphere regardless of the water-to-cement raito, the amount of the content of steel powder, etc.

• Journal of Environmental Science International
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• v.13 no.2
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• pp.175-180
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• 2004

A prompt gamma-ray neutron activation (PGNA) system was simulated by the Monte Carlo N-Particle transport code (MCNP-4A) to estimate the level at which the scattered photon fluence rate, the absolute efficiency of the HPGe-detector, the volume of the concrete sample and the $^{35}$ /Cl(n, ${\gamma}$) reaction rate in this sample contribute to the count rate in the NaCl concentration measurement. The n- ${\gamma}$ fluence rates at the ST-2 beam tube exit of the HANARO reactor were used as input data, and the GAMMA-X type HPGe detector was modeled to tally 1.1649 MeV ${\gamma}$ -rays emitted from the $^{35}$ Cl(n, ${\gamma}$) reaction in the concrete sample. For three cylindrical concrete samples of 13.8, 46.8 and 157.1 ㎤ volumes, respectively, the relations between the NaCl weight fractions of 0.1, 1, 2 and 5 % in each of the concrete samples and the 1.1 649 MeV pulses created in the HPGe detector model were studied. As a result, it was found that the count rate at the same NaCl concentration nearly depends on the volume of the samples in a simulated condition of the same NaCl concentration samples, and that the linearities of the NaCl concentration calibration curves were reasonable in the narrow range of the NaCl weight fraction.

• Biotechnology and Bioprocess Engineering:BBE
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• v.9 no.6
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• pp.506-513
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• 2004

Spirulina produces $\gamma$-linolenic acid (GLA), an important pharmaceutical substance, in a relatively low level compared with fungi and plants, prompting more research to improve its GLA yield. In this study, metabolic flux analysis was applied to determine the cellular metabolic flux distributions in the GLA synthetic pathways of two Spiru/ina strains, wild type BP and a high­GLA producing mutant Z19/2. Simplified pathways involving the GLA synthesis of S. platensis formulated comprise of photosynthesis, gluconeogenesis, the pentose phosphate pathway, the anaplerotic pathway, the tricarboxylic cycle, the GLA synthesis pathway, and the biomass syn­thesis pathway. A stoichiometric model reflecting these pathways contains 17 intermediates and 22 reactions. Three fluxes - the bicarbonate (C-source) uptake rate, the specific growth rate, and the GLA synthesis rate - were measured and the remaining fluxes were calculated using lin­ear optimization. The calculation showed that the flux through the reaction converting acetyl­CoA into malonyl-CoA in the mutant strain was nearly three times higher than that in the wild­type strain. This finding implies that this reaction is rate controlling. This suggestion was sup­ported by experiments, in which the stimulating factors for this reaction $(NADPH\;and\;MgCl_{2})$ were added into the culture medium, resulting in an increased GLA-synthesis rate in the wild type strain.

• KSBB Journal
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• v.26 no.4
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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.

• BMB Reports
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• v.30 no.1
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• pp.7-12
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• 1997

The kinetics of the interesterification of triolein and stearic acid catalyzed by immobilized Rhizopus delemar lipase were studied in a batch operation. In order to clarify the mechanisms of this reaction, three models are discussed under various conditions in terms of the ratio of triolein and stearic acid. The rate constants involved in the proposed model were determined by combining the numerical Gauss-elemination method, and the trial-and-error method so as to fit the calculated results with the experimental data. The accuracy of the obtained rate constants was confirmed after they were substituted for simultaneous differential equations and the equations simulated using an adaptive step-size Runge-Kutta method. Finally, the model which agrees with the calculated results and the experimental data was selected.

• 한국연소학회:학술대회논문집
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• 2000.12a
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• pp.24-32
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• 2000

A brief introduction is given on the conditional moment closure model for turbulent nonpremixed combustion. It is based on the transport equations derived through a rigorous mathematical procedure for the conditionally averaged quantities and appropriate modeling forms for conditional scalar dissipation rate, conditional mean velocity and reaction rate. Examples are given for prediction of NO and OH in bluffbody flames, soot distribution in jet flames and autoignition of a methane/ethane jet to predict the ignition delay with respect to initial temperature, pressure and fuel composition. Conditional averaging may also be a powerful modeling concept in other approaches involved in turbulent combustion problems in various different regimes.

• Journal of the Korean Society of Combustion
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• v.5 no.2
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• pp.9-17
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• 2000

A brief introduction is given on the conditional moment closure model for turbulent nonpremixed combustion. It is based on the transport equations derived through a rigorous mathematical procedure for the conditionally averaged quantities and appropriate modeling forms for conditional scalar dissipation rate, conditional mean velocity and reaction rate. Examples are given for prediction of NO and OR in bluffbody flames, soot distribution in jet flames and autoignition of a methane/ethane jet to predict the ignition delay with respect to initial temperature, pressure and fuel composition. Conditional averaging may also be a powerful modeling concept in other approaches involved in turbulent combustion problems in various different regimes.