• Journal of the Korean Chemical Society
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• v.16 no.2
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• pp.84-92
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• 1972

A mechanism for the ring formation of nickel phthalocyanine (Ni-Pc) has been proposed based on chemical kinetics. The effect of the catalyst on the rate was examined, and ammonium molybdate has been found to be the most effective. The reaction order of the ring formation was determined to be of the 1st order over all, with only the concentration of urea affecting the rate of the ring formation. All the results including thermodynamic parameters support a conclusion that the rate-determining step seems to be the enolization of the urea-catalyst transition complex, followed by fast decomposition of the tautomeric enolized urea into ammonia and isocyanic acid. These intermediates then reacted with the phthalic anhydride to form imino and diimino-phthalimide, which condense to form nickel phthalocyanine in the presence of the nickel cation.

• Journal of Aerospace System Engineering
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• v.17 no.6
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• pp.1-8
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• 2023

Research, such as developing alternative energy in the transportation field, including aviation, is being actively conducted to solve the issue of current climate change. Interest in ammonia fuel as a carbon free energy (CFE) source is increasing due to the ease of liquefaction and transportation and similarity in energy density to that of methanol. However, explosiveness and toxicity of ammonia make it difficult to handle. Therefore, in this study, stable ammonia production was attempted using relatively easy-to-handle urea water solution (UWS). High temperature steam was used to promote the hydrolysis of ammonia. In order to determine the causes for ammonia production below the theoretical equivalent ratio, it was suggested that there were not enough collisions to promote the hydrolysis based on the kinetic theory of gases. The hydrolysis of unreacted isocyanic acid (HNCO) was tested according to the change in water supply. As a result, an increased amount of ammonia produced was confirmed. The increased amount of ammonia produced in a certain section was dependent on the steam temperature and the flow rate of water supplied.

• Bulletin of the Korean Chemical Society
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• v.34 no.12
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• pp.3738-3742
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• 2013

The reaction mechanism of $SiF_2$ radical with HNCO has been investigated by the B3LYP method of density functional theory(DFT), while the geometries and harmonic vibration frequencies of reactants, intermediates, transition states and products have been calculated at the B3LYP/$6-311++G^{**}$ level. To obtain more precise energy result, stationary point energies were calculated at the CCSD(T)/$6-311++G^{**}$//B3LYP/$6-311++G^{**}$ level. $SiF_2+HNCO{\rightarrow}IM3{\rightarrow}TS5{\rightarrow}IM4{\rightarrow}TS6{\rightarrow}OSiF_2CNH(P3)$ was the main channel with low potential energy, $OSiF_2CNH$ was the main product. The analyses for the combining interaction between $SiF_2$ radical and HNCO with the atom-in-molecules theory (AIM) have been performed.

• Transactions of the Korean Society of Automotive Engineers
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• v.14 no.1
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• pp.68-78
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• 2006

In the past few years, considerable efforts have been directed towards the further development of Urea-SCR(selective catalytic reduction) technique for diesel-driven vehicle. Although urea possesses considerable advantages over Ammonia$(NH_3)$ in terms of toxicity and handling, its necessary decomposition into Ammonia and carbon dioxide complicates the DeNOx process. Moreover, a mobile SCR system has only a short distance between engine exhaust and the catalyst entrance. Hence, this leads to not enough residence times of urea, and therefore evaporation and thermolysis cannot be completed at the catalyst entrance. This may cause high secondary emissions of Ammonia and isocyanic acid from the reducing agent and also leads to the fact that a considerable section of the catalyst may be misused for the purely thermal steps of water evaporation and thermolysis of urea. Hence the key factor to implementation of SCR technology on automobile is fast thermolysis, good mixing of Ammonia and gas, and reducing Ammonia slip. In this context, this study performs three-dimensional numerical simulation of urea injection of heavy-duty diesel engine under various injection pressure, injector locations and number of injector hole. This study employs Eulerian-Lagrangian approach to consider break-up, evaporation and heat and mass-transfer between droplet and exhaust gas with considering thermolysis and the turbulence dispersion effect of droplet. The SCR-monolith brick has been treated as porous medium. The effect of location and number of hole of urea injector on the uniformity of Ammonia concentration distribution and the amount of water at the entrance of SCR-monolith has been examined in detail under various injection pressures. The present results show useful guidelines for the optimum design of urea injector for reducing Ammonia slip and improving DeNOx performance.