• Nuclear Engineering and Technology
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• v.29 no.2
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• pp.99-109
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• 1997

A dynamic model for hydrogen generation by Fuel-Coolant Interactions(FCI) is developed with separate models for each FCI stage, coarse mixing and stratification. The model includes the physical concept of FCI, semi-empirical heat and mass transfer correlation and the concentration diffusion equation with the general non-zero boundary condition. The calculated amount of hydrogen, which is mainly generated in stratification, is compared with the FITS experiments. The model developed in this study shows a good agreement within a range of 10 % fuel oxidation rate and predicts the controlled mechanism of the chemical reaction very well. And this model predicts more accurately than the previous works. It is shown from the sensitivity study that the higher initial temperature of fuel particle is, the larger the reaction rate is. Up to 2700 K of temperature of the particle, the reaction rate increases rapid, which can lead to metal ignition.

• Journal of Electrochemical Science and Technology
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• v.13 no.1
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• pp.120-127
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• 2022

Molybdenum disulfide (MoS₂) has been widely used as a catalyst for the bifunctional activities of hydrogen and oxygen evolution reactions (HER and OER). Here, we investigated size dependent HER and OER performance of MoS₂. The smallest size (90 nm) of MoS₂ exhibits the lowest overpotential of -0.28 V at -10 mAcm^-2 and 1.52 V at 300 mAcm^-2 with the smallest Tafel slopes of 151 and 176 mVdec^-1 for HER and OER, respectively, compared to bigger sizes (2 ㎛ and 6 ㎛) of MoS₂. The better HER and OER performance is attributed to high electrochemical active surface area (6 × 10^-4 cm²) with edge sites and low charge transfer resistance (18.1 Ω), confirming that the smaller MoS₂ nanosheets have the better catalytic behavior.

• Applied Chemistry for Engineering
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• v.10 no.2
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• pp.293-298
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• 1999

Reaction mechanism was elucidated and reaction condition were optimized for the catalytic reaction synthesizing 2-methyl-4-methoxy-diphenylamine (MMDPA) which is an intermediate of Fluoran heat-sensitive dyestuff. Reactants consisted of 2-methyl-4-methoxyaniline (MMA), 3-methyl-4-nitroanisole (MNA), and cyclohexanone, and 5 wt % Pd/C was used as a catalyst. Experiments were run in an open slurry reactor equipped with reflux condenser, and products were analyzed by means of GC/MS and NMR. MMDPA yield of 90 mole % could be obtained after reaction time of 8~10 hours under the optimal reaction conditions comprising the reaction mass composition of MMA : MNA : cyclohexanone = 1 : 2 : 150 based on MMA input of 0.01 gmoles in xylene solvent, reaction temperature of $160^{\circ}C$, and catalyst amount of 0.5 g. It was found that the rate-determining step of overall reaction was dehydrogenation of the intermediate product obtained from condensation of MMA and cyclohexanone. Overall reaction rate and MMDPA yield were enhanced owing to hydrogen transfer reaction by introducing MNA together with MMA in the reaction mass. Excess cyclohexanone in the reaction mass played an important role of promoting the condensation of MMA and cyclohexanone.

• Korean Chemical Engineering Research
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• v.46 no.4
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• pp.752-755
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• 2008

Mesoporous SBA-15 silica-supported TsCHDA and TsDPEN ligands have been prepared by reaction of SBA-15 silica with (1R,2R)-N-(trimethoxysilylpropyl-N-sulfonyl)-1,2-cyclohaxanediamine or (1R,2R)-N-(trimethoxysilylpropyl-N-sulfonyl)-1,2-diphenylethylenediamine-1,2-diphenylethylenediamine, respectively. The Ru complexes exhibited excellent catalytic activity and satisfactory enantioselectivity in the asymmetric hydrogen transfer of ketones under microwave conditions. The heterogeneous Ru catalyst was reusable as well as air-stable to allow easy use. Microwave-assisted efficient procedure has been developed for asymmetric hydrogen transfer.

• Nuclear Engineering and Technology
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• v.54 no.8
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• pp.3130-3139
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• 2022

Direct containment heating (DCH) is one of the potential factors leading to early containment failure. DCH is closely related to safety analysis and containment performance evaluation of nuclear power plants. In this study, a DCH prediction program was developed to analyze the DCH loads of containment vessel. The phenomenological model of debris dispersal, metal oxidation reaction, debris-atmospheric heat transfer and hydrogen jet burn was established. Code assessment was performed by comparing with several separate effect tests and integral effect tests. The comparison between the predicted results and experimental data shows that the program can predict the key parameters such as peak pressure, temperature, and hydrogen production in containment well, and for most comparisons the relative errors can be maintained within 20%. Among them, the prediction uncertainty of hydrogen production is slightly larger. The analysis shows that the main sources of the error are the difference of time scale and the oxidation of cavity debris.

• Bulletin of the Korean Chemical Society
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• v.6 no.6
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• pp.362-366
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• 1985

The hydrogen atom transfer reaction between substituted methane, $CH_3X,$ and its radical, $CH_2X(X=H,F,CH_3,CN,OH\;and\;NH_2$ was studied by MINDO/3 method. The transition state(TS) structure and energy barriers were determined and variation of the transition state and of the reactivity due to the change of X were analyzed based on the potential energy surface characteristics. It was found that the greater the radical stabilization energy. the looser the TS becomes; the TS occurs at about 15% stretch of the C-H bond, which becomes longer as the radical stabilization energy of $CH_2X$ increasers. The intrinsic barrier, ${\Delta}E*_{x.x},$ of the reaction with X was found to increase in the order $H The degree of bond stretch of the C-H bond stretch of the C-H bond at the TS also had the same order indicating that the homolytic bond cleavage of the C-H bond is rate-determining. Orbital interactions at the TS between LUMO of the fragment $C{\ldots}H{\ldots}C$ and the symmetry adapted pair of nonbonding, $n{\pm}(=n_1{\pm}n_2),$ or pi orbitals of the two X atoms were shown to be the dominant contribution in determining tightness or looseness of the TS. The Marcus equation was shown to apply to the MINDO/3 barriers and energy changes of the reaction.

• Proceedings of the Korean Nuclear Society Conference
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• 1999.05a
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• pp.325-325
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• 1999

• Journal of the Korean institute of surface engineering
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• v.54 no.4
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• pp.164-170
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• 2021

Vanadium redox flow batteries (VRFB) have emerged as large-scale energy storage systems (ESS) due to their advantages such as low cross-contamination, long life, and flexible design. However, Hydrogen evolution reaction (HER) in the negative half-cell causes a harmful influence on the performance of the VRFB by consuming current. Moreover, HER hinders V²⁺/V³⁺ redox reaction between electrode and electrolyte by forming a bubble. To address the HER problem, carbon nanotube/graphite felt electrode (CNT/GF) with oxygen functional groups was synthesized through the hydrothermal method in the H₂SO₄ + HNO₃ (3:1) mixed acid solution. These oxygen functional groups on the CNT/GF succeed in suppressing the HER and improving charge transfer for V²⁺/V³⁺ redox reaction. As a result, the oxygen functional group applied electrode exhibited a low overpotential of 0.395 V for V²⁺/V³⁺ redox reaction. Hence, this work could offer a new strategy to design and synthesize effective electrodes for HER suppression and improving the energy density of VRFB.

• Journal of the Korean Society of Combustion
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• v.5 no.1
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• pp.1-6
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• 2000

Surface reaction occurs at a certain surface temperature when a catalyst is heated up in a reactive mixture. If homogeneous ignition does not occur, a steady state is observed because the heat produced by the surface reaction is balanced with the heat loss caused by convection, conduction and radiation. The present paper treats the effects of pressure on the surface temperature at the steady state. Hydrogen and oxygen are used as reactants and nitrogen as an inert gas. A spherical platinum catalyst of 1.5 mm in diameter is sustained in the chamber with two wires of 0.1 mm in diameter. As results, there exists a maximum steady temperature at a certain relative hydrogen concentration which increases with total pressure. At the steady state, it can be approximated that the heat release is estimated by the mass transfer considering the effect of natural convection. The experimental results are explained qualitatively by the approximation.

• Bulletin of the Korean Chemical Society
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• v.17 no.10
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• pp.939-943
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• 1996

Reactions that proceed within mixed acetylene-methanol and ethylene-methanol cluster ions were studied using an electron-impact time-of-flight mass spectrometer. When acetylene and methanol seeded in helium are expanded and ionized by electron impact, the ion abundance ratio, [CH3OH+]/[CH2OH+] shows a propensity to increase as the acetylene/methanol mixing ratio increases, indicating that the initially ionized acetylene ion transfers its charge to adjacent methanol molecules within the clusters. Investigations on the relative cluster ion intensity distributions of [CH3OH2+]/[CH3OH+] and [(CH3OH)2H+]/[CH3OH·CH2OH+] under various experimental conditions suggest that hydrogen-atom abstraction reaction of acetylene molecule with CH3OH ion is responsible for the effective formation of CH2OH ion. In ethylene/methanol clusters, the intensity ratio of [CH3OH2]/[CH3OH] increases linearly as the relative concentration of methanol decreases. The prominent ion intensities of (CH3OH)mH over (CH3OH)m-1CH2OH ions (m=1, 2, and 3) at all mixing ratios are also interpreted as a consequence of hydrogen atom transfer reaction between C2H4 and CH3OH to produce the protonated methanol cluster ions.