• Bulletin of the Korean Chemical Society
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• v.3 no.3
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• pp.110-115
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• 1982

Thermochemistry and photochemistry of picolyl chlorides were studied. The thermal reaction of 2-picolyl chloride in benzene afforded intermolecular condensation product. In the case of 3-picolyl chloride, this type of the reaction did not occur, but polymers were obtained. A cyclic hexamer, suggested by a molecular model, was not formed because of the steric strain and low reactivity. The thermal reaction of 4-picolyl chloride gave a cyclic hexamer as well as a polymer. The cyclic hexamer, identified by NMR spectrum, showed ${\lambda}_{max}$ at 460 nm. The cyclic hexamer was cloven to the linear structure. Photolysis of 2-picolyl chloride at 253.7 nm gave a para-isomer followed by polymerization. When a methyl hydrogen of 2-methylpyridine is substituted by $CH_3O$, iso-PrO, and EtO group, the photoisomerization to the corresponding anilines or para-substituted pyridines did not occur within the range of the time used for 2-picolyl chloride. Thermolysis of picolyl chlorides in an acidic methanol solution did not afford any product.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.797-801
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• 2003

One of the largest challenges for quantum chemistry today is to obtain accurate results for large complex molecular systems, and a variety of approaches have been proposed recently toward this goal. We have developed the ONIOM method, an onion skin-like multi-level method, combining different levels of quantum chemical methods as well as molecular mechanics method. We have been applying the method to many different large systems, including thermochemistry, homogeneous catalysis, stereoselectivity in organic synthesis, solution chemistry, fullerenes and nanochemistry, and biomolecular systems. The method has recently been combined with the polarizable continuum model (ONIOM-PCM), and was also extended for molecular dynamics simulation of solution (ONIOM-XS). In the present article the recent progress in various applications of ONIOM and other electronic structure methods to problems of homogeneous catalyses and nanochemistry is reviewed. Topics include 1. bond energies in large molecular systems, 2. organometallic reactions and homogeneous catalysis, 3. structure, reactivity and bond energies of large organic molecules including fullerenes and nanotubes, and 4. biomolecular structure and enzymatic reaction mechanisms.

• 한국신재생에너지학회:학술대회논문집
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• 2008.05a
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• pp.174-177
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• 2008

The proceeding of the $14^{th}$ biennial concentrating solar power SolarPACES symposium was closely reviewed and summarized to have an overview on up-to-date concentrated solar thermal technologies. A number of studies covering parabolic trough concentrating system, central receiver technology, solar fuels, dish and others were presented in the symposium which was held in Las Vegas, USA, from 4 to 7, 2008. Based on this overview a brief summary of technology trend and prospects were added in the paper.

• Nuclear Engineering and Technology
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• v.56 no.2
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• pp.728-744
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• 2024

The presence of hydrogen absorbed by zirconium-based cladding materials during reactor operation can trigger degradation mechanisms and endanger the rod integrity. Ensuring the durability of the rods in extended time-frames like dry storage requires anticipating hydrogen behavior using numerical modeling. In this context, the present paper describes a hydrogen post-processing tool for Falcon - HYPE, a PSI's in-house tool able to calculate hydrogen uptake, transport, thermochemistry, reorientation of hydrides and hydrogen-related failure criteria. The tool extracts all necessary data from a Falcon output file; therefore, it can be considered loosely coupled to Falcon. HYPE has been successfully validated against experimental data and applied to reactor operation and interim storage scenarios to present its capabilities.

• Journal of Advanced Navigation Technology
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• v.22 no.2
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• pp.90-95
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• 2018

In the solid rocket motor (SRM), a thrust of rocket is generated by a nozzle so it is very important device. The nozzle of SRM is a condition of high temperature and high pressure so occurs the erosion by combustion gas. The liquid rocket propulsion systems (LRPSs) cools the nozzle by the fuel and oxidizer but SRM does not cool the nozzle. This paper deal with the development of the oxy-acetylene torch tester and investigate the thermochemical erosion properties for the thermal insulation materials of the graphite rocket nozzle throat through the experiment. The results of experiments are compared with the results of Theoretical model and identify the key factors affecting of erosion. The results is in good agreement with the experimental data.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.36 no.3
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• pp.264-270
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• 2008

Most of burning rate models used in hybrid combustion depend solely on oxidizer flux. But this empirical relation can not represent well the important effect of the thermo-chemical properties of solid fuel and thereby requires different value of empirical exponent and constant for each fuel considered. In this study, a new burning rate correlation was proposed using the mass transfer number(B number) which encompasses the thermochemistry effect of solid fuel and the aerodynamic effect caused by the combustion on the solid fuel surface where the effect of aerodynamic property in the mass transfer number was studied. The PMMA, PP, and PE were chosen as fuel, and gas oxygen as oxidizer. The new empirical burning rate expression depending on both the oxidizer flux and the mass transfer number was able to predict the burning rate of each fuel with just a single exponent value and constant, and it was found that the aerodynamic effect on the blowing effect did show a minor effect on the burning rate correlation.

• Journal of Aerospace System Engineering
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• v.11 no.5
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• pp.42-49
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• 2017

The solid rocket motor(SRM) consists of a motor case, igniter, propellants, nozzle, insulation, controller, and driving device. The liquid rocket propulsion systems(LRPSs) cools the nozzle by the fuel and oxidizer but SRM does not cool the nozzle. The nozzle of SRM is high temperature condition and high velocity condition so occurs the erosion by combustion gas. This erosion occurs the change of nozzle throat and reduces thrust performance of rocket. The material of Rocket nozzle is minimization of erosion and insulation effect and endure the shear force, high temperature and high pressure. The purpose of this study is to investigate the erosion characteristics of solid rocket nozzles by each combustion time. Through the structure inspection of Graphite and C-C composite, identify the characteristics of the microstructure before and after erosion.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.37 no.8
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• pp.733-741
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• 2013

This is the first paper on the combustion characteristics of landfill gas in a constant volume combustion chamber for a large displacement volume commercial engine, and it discusses the fundamental characteristics of fuel from the viewpoint of thermochemistry and thermodynamics and compares these results with experimental ones. The results show that the final pressures obtained from theoretical analysis vary under the same heating value owing to the change in the constant volume specific heat owing to the difference in the burned gas composition according to the fuel gas compositions; furthermore, the stoichiometric ratios and trends of analytical and experimental pressures coincide very well, although some minor differences are observed between the two. The root cause of the difference is the heat transfer, which changes the specific heat and lowers the temperature considerably, in the real combustion process. In addition, the large chamber volume and ignition position promote the heat transfer to the wall. Finally, the fuel conversion efficiency increases as the methane mol fraction decreases, and it is maximum when the stoichiometric ratio ranges from 0.8 to 0.9. These increases due to the composition and stoichiometric ratio could sufficiently compensate the decrease due to the specific heat ratio drop, LFG might be more advantageous than pure methane in a real engine.

• Proceedings of the Korea Association of Crystal Growth Conference
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• 1996.06a
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• pp.75-87
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• 1996

This review is presented under the following headings: 1.Introduction 1.1 Brief review of the properties of AlN 1.2 Historical survey of work on ceramic and single crystal AlN 2.Thermochemical background 3.Crystal growth 4.Doping 5.Potential applications and future work The known properties of AlN which make it of interest for various are discussed briefly. The properties include chemical stability, crystal structure and lattice constants, refractive indices and other optical properties, dielectric constant, surface acoustic wave velocity and thermal conductivity. The history of work in single crystals, thin films and ceramics are outlined and the thermochemistry of AlN reviewed together with some of the relevant properties of aluminium and nitrogen; the problems encountered in growing crystals of AlN are shown to arise directly from these thermochemical relationships. Methods have been reported in the literature for growing AlN crystals from melts, solution and vapour and these methods are compared critically. It is proposed that the only practicable approach to the growth of AlN is by vapour phase methods. All vapour based procedures share the share the same problems: $.$the difficulty of preventing contamination by oxygen & carbon $.$the high bond energy of molecular nitrogen $.$the refractory nature of AlN (melting point~3073K at 100ats.) $.$the high reactivity of Al at high temperatures It is shown that the growth of epitactic layers and polycrystalline layers present additional problems: $.$chemical incompatibility of substrates $.$crystallographic mismatch of substrates $.$thermal mismatch of substrates The result of all these problems is that there is no good substrate material for the growth of AlN layers. Organometallic precursors which contain an Al-N bond have been used recently to deposit AlN layers but organometallic precursors gave the disadvantage of giving significant carbon contamination. Organometallic precursors which contain an Al-N bound have been used recently to deposit AlN layers but organometallic precursors have the disadvantage of giving significant carbon contamination. It is conclude that progress in the application of AlN to optical and electronic devices will be made only if considerable effort is devoted to the growth of larges, pure (and particularly, oxygen-free) crystals. Progress in applications of epi-layers and ceramic AlN would almost certainly be assisted also by the availability of more reliable data on the pure material. The essential features of any stategy for the growth of AlN from the vapour are outlined and discussed.

• Clean Technology
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• v.16 no.3
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• pp.198-205
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• 2010

Two sets of thermal reaction experiment for chlorinated hydrocarbons were performed using an isothermal tubular-flow reactor in order to investigate thermal decomposition, including product distribution of chlorinated hydrocarbons. The effects of $H_2$ or Ar as the reaction atmosphere on the thermal decomposition and product distribution for dichloromethane($CH_2Cl_2$) was examined. The experimental results showed that higher conversion of $CH_2Cl_2$ was obtained under $H_2$ atmosphere than under Ar atmosphere. This phenomenon indicates that reactive-gas $H_2$ reaction atmosphere was found to accelerate $CH_2Cl_2$ decomposition. The $H_2$ plays a key role in acceleration of $CH_2Cl_2$ decomposition and formation of dechlorinated light hydrocarbons, while reducing PAH and soot formation through hydrodechlorination process. It was also observed that $CH_3Cl,\;CH_4,\;C_2H_6,\;C_2H_4$ and HCl in $CH_2Cl_2/H_2$ reaction system were the major products with some minor products including chloroethylenes. The $CH_2Cl_2$/Ar reaction system gives poor carbon material balance above reaction temperature of $750^{\circ}C$. Chloroethylenes and soot were found to be the major products and small amounts of $CH_3Cl$ and $C_2H_2$ were formed above $750^{\circ}C$ in $CH_2Cl_2$/Ar. The thermal decomposition reactions of chloroform($CHCl_3$) with argon reaction atmosphere in the absence or the presence of $CH_4$ were carried out using the same tubular flow reactor. The slower $CH_3Cl$ decay occurred when $CH_4$ was added to $CH_3Cl$/Ar reaction system. This is because :$CCl_2$ diradicals that had been produced from $CHCl_3$ unimolecular dissociation reacted with $CH_4$. It appears that the added $CH_4$ worked as the :$CCl_2$ scavenger in the $CHCl_3$ decomposition process. The product distributions for $CHCl_3$ pyrolysis under argon bath gas were distinctly different for the two cases: one with $CH_4$ and the other without $CH_4$. The important pyrolytic reaction pathways to describe the important features of reagent decay and intermediate product distributions, based upon thermochemistry and kinetic principles, were proposed in this study.