• Korean Journal of Materials Research
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• v.4 no.1
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• pp.75-80
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• 1994

Flexural properties and thermal stability have been studied as a function of blend composition in bifunctional DGERA (diglycidyl ether of hisphenol A)/tetrafunctional TGDDM(tetrag1ycidyl diamino diphenyl methane) cured with DDM(4, 4'-diamino diphenyl methane). The flexural modulus and the glass transition temperature increase with an increase of TGDDM and show discontinuous dependence on blend composition around the composition range of 80/20~60/40(L)GEBA/TGDDM). This can be explained with a structural phase inversion (ductile-to-brittle) in crosslinking networks. With increasing TGDDM, the maximum decomposition temperature(Ts) increases, whereas the activation energy during thermal degradation decreases.

• Nuclear Engineering and Technology
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• v.51 no.2
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• pp.424-431
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• 2019

The aim of the present study was to develop model for detonation cell sizes prediction based on a deep artificial neural network of hydrogen, methane and propane mixtures with air and oxygen. The discussion about the currently available algorithms compared existing solutions and resulted in a conclusion that there is a need for a new model, free from uncertainty of the effective activation energy and the reaction length definitions. The model offers a better and more feasible alternative to the existing ones. Resulting predictions were validated against experimental data obtained during the investigation of detonation parameters, as well as with data collected from the literature. Additionally, separate models for individual mixtures were created and compared with the main model. The comparison showed no drawbacks caused by fitting one model to many mixtures. Moreover, it was demonstrated that the model may be easily extended by including more independent variables. As an example, dependency on pressure was examined. The preparation of experimental data for deep neural network training was described in detail to allow reproducing the results obtained and extending the model to different mixtures and initial conditions. The source code of ready to use models is also provided.

• Transactions of the Korean hydrogen and new energy society
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• v.22 no.2
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• pp.168-177
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• 2011

A set of kinetics study on the reduction with $CH_4$, oxidation with steam and oxidation with air was performed for $Fe_2O_3/ZrO_2$. $Fe_2O_3/ZrO_2$ was prepared by aerial oxidation method. The reactivity experiments were performed in a thermogravimetric analyzer (TGA) with different reacting gas concentrations and temperatures. The obtained activation energy of reduction by methane, oxidation by water and oxidation by air are 219 kJ/mol, 238 and 20 respectively.

• Journal of the Korean Chemical Society
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• v.53 no.5
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• pp.499-504
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• 2009

Metals have often played important roles to some enzymatic reactions that are essential to biological processes. Therefore many scientists have studied the reaction mechanisms of catalytic reactions in metaloenzymes for many years. Methane MonoOxygenase (MMO) is an enzyme that oxidize methane to methyl alcohol. Recently Tolman et al. studied a model reaction for MMO, which is a hydroxide transfer reaction in Bis-($\mu$-oxo)-dicopper complex, and suggested several possible mechanisms. Later a two-step mechanism, which is hydrogen transfer followed by hydroxide rebound, was proposed from theoretical studies. In this study we calculated the reactant, product, and the transition state structures, and energetics of the first hydrogen transfer reaction using various DFT methods including recently developed the MO6 family of DFT, namely, MO6, MO6L, and MO6-2X. We found that the M06/6-31G(d,p)/LANL2DZ method reproduce the experimental XRD structure of reactants very well. The TS structures, barrier heights, and reaction energies depend very much on the size of the basis sets.

• Korean Journal of Ecology and Environment
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• v.34 no.4 s.96
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• pp.261-266
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• 2001

Effects of elevated carbon dioxide ($CO_2$) on soil microbial processes were studied in a northern peatland. Intact peat cores with surface vegetation were collected from a northern Welsh fen, and incubated either under elevated carbon dioxide (700 ppm) or ambient carbon dioxide (350 ppm) conditions for 4 months. Higher algal biomass was found under the elevated $CO_2$ condition, suggesting $CO_2$ fertilization effect on primary production, At the end of the incubation, trace gas production and consumption were analyzed using chemical inhibitors. For methane ($CH_4$ ), methyl fluoride ($CH_3F$) was applied to determine methane oxidation rates, while acetylene ($C_2H_2$) blocking method were applied to determine nitrification and denitrification rates. First, we have adopted those methods to optimize the reaction conditions for the wetland samples. Secondly, the methods were applied to the samples incubated under two levels of $CO_2$. The results exhibited that elevated carbon dioxide increased both methane production (210 vs. $100\;ng\;CH_4 g^{-1}\;hr^{-1}$) and oxidation (128 vs. $15\;ng\;CH_4 g^{-1}\;hr^{-1}$), resulting in no net increase in methane flux. For nitrous oxide ($N_2O$) , elevated carbon dioxide enhanced nitrous oxide emission probably from activation of nitrification process rather than denitrification rates. All of these changes seemed to be substantially influenced by higher oxygen diffusion from enhanced algal productivity under elevated $CO_2$.

• Applied Chemistry for Engineering
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• v.23 no.2
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• pp.176-182
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• 2012

The methane dry reforming has received the considerable attention in recent years, mainly as an attractive route to produce synthesis gas (CO, $H_2$) from green-house gases ($CH_4$, $CO_2$) for resources. However, this process has not been commercialized due to the high temperature and catalyst deactivation. In this study, Co-Ru-Zr catalysts supported on $SiO_2$ were studied for the characterization of methane dry reforming reaction and the preliminary data for process development were achieved. The crystal structure of catalysts was measured by XRD, the surface area and pore size were analyzed by BET, and the element composition of catalyst were analyzed by EDS. Conversions of methane and carbon dioxide were analyzed by GC. In addition, reaction rate constants were obtained from the reaction kinetic study and the optimum catalyst size that does not affect mass transfer from reactants was also determined. The selected pellet-type catalyst maintained activation for 720 h at $850^{\circ}C$.

• Korean Chemical Engineering Research
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• v.61 no.3
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• pp.479-486
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• 2023

In this study, we investigated the effect of the Ce_xZr_1-xO₂ (CZ) addition onto Ni/Al₂O₃ catalysts on the catalytic performance in methane steam reforming. In the reaction results, the CZ-added Ni/Al₂O₃ catalyst showed higher CH₄ conversion and H₂ yield under the same reaction conditions than Ni/Al₂O₃. From the characterization data, the two catalysts had similar support porosity and Ni dispersion, confirming that the two properties could not determine the catalytic performance. However, the oxygen vacancy over the CZ-added Ni/Al₂O₃ catalyst induced an efficient steam activation at low reaction temperatures, resulting in an increase in the catalytic activity and H₂ yield.

• Bulletin of the Korean Chemical Society
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• v.26 no.11
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• pp.1682-1688
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• 2005

Using the ASED-MO (Atom Superposition and Electron Delocalization-Molecular Orbital) theory, we investigated carbon formation and carbon hydrogenation for $CO_2$ methanation on the Ni (111) surface. For carbon formation mechanism, we calculated the following activation energies, 1.27 eV for $CO_2$ dissociation, 2.97 eV for the CO, 1.93 eV for 2CO dissociation, respectively. For carbon methanation mechanism, we also calculated the following activation energies, 0.72 eV for methylidyne, 0.52 eV for methylene and 0.50 eV for methane, respectively. We found that the calculated activation energy of CO dissociation is higher than that of 2CO dissociation on the clean surface and base on these results that the CO dissociation step are the ratedetermining of the process. The C-H bond lengths of $CH_4$ the intermediate complex are 1.21 $\AA$, 1.31 $\AA$ for the C${\cdot}{\cdot}{\cdot}H_{(1)}$, and 2.82 $\AA$ for the height, with angles of 105${^{\circ}}$ for ∠ $H_{(1)}$CH and 98${^{\circ}}$ for $H_{(1)} CH _{(1)}$.

• Polymer(Korea)
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• v.26 no.5
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• pp.599-606
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• 2002

In this study, 4,4'-tetraglycidyl diaminodiphenyl methane (TGDDM)/polyamideimide (PAI) blends were cured using diaminodiphenyl sulfone (DDS). And the effect of addition of different PAI contents to neat TGDDM was investigated in the thermal, mechanical, and morphological properties of the blends. The cure behavior and thermal stability of the cured specimens were monitored by differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA), respectively. Also, the critical stress intensity factor (K$\_$IC/) was measured in UTM, and the phase separation behavior and final morphology of TGDDM/PAI blends were examined in scanning electron microscopy(SEM). As a result, the cure temperature and cure activation energy (E$\_$a/) were decreased with increasing the PAI content. The decreasing of cure temperature and cure activation energy were probably due to the presence of secondary amine group of PAI backbone used as co-initiator. But, the decomposition activation energy (E$\_$t/) and K$\_$IC/ value were increased up to 5. 10 phr of PAI content, respectively and they were decreased above the PAI contents. These results were explained on the basis of chain scission reaction by etherification. And morphology of blends observed from SEM was confirmed in co-continuous structures.

• Macromolecular Research
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• v.15 no.1
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• pp.10-16
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• 2007

In this work, we prepared epoxy/BMI composites by using N,N'-bismaleimide-4,4'-diphenylmethane (BMI), epoxy resin (diglycidyl ether of bisphenol-A (DGEBA)), and 4,4'-diamino diphenyl methane (DDM). The thermal properties and water sorption behaviors of the epoxy and BMI composites were investigated. For the epoxy/BMI composites, the glass transition and decomposition temperatures both increased with increasing BMI addition, which indicates the effect of BMI addition on improved thermal stability. The water sorption behaviors were gravi-metrically measured as a function of humidity, temperature, and composition. The diffusion coefficient and water uptake decreased and the activation energy for water diffusion increased with increasing BMI content, indicating that the water sorption in epoxy resin, which causes reliability problems in electronic devices, can be diminished by BMI addition. The water sorption behaviors in the epoxy/BMI composites were interpreted in terms of their chemical and morphological structures.