• Proceedings of the KSME Conference
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• 2008.11b
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• pp.1973-1978
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• 2008

The NOx emission characteristics of DME in counterflow nonpremixed flames were investigated numerically, and brief experiments were carried out to compare the flame shapes and NOx emissions with those of $C_3H_8$ and $C_2H_6$. The DME flames were calculated using Kaiser's mechanism, while the $C_2H_6$ flames were calculated using the $C_3$ mechanism. These mechanisms were combined with the modified Miller-Bowman mechanism for the analysis of NOx. Experimental results show that DME flame has the characteristics of partial premixed flame and the flame length becomes very shorter compared with general hydrocarbon fuels and then, the NOx emission of DME is low as much as 60% of $C_3H_8$. In the calculated results of counterflow nonpremixed flames, the EINO of DME nonpremixed flame is low as much as 50% of the $C_2H_6$ nonpremixed flame. The cause of $EI_{NO}$ reduction is attributed mainly to the characteristics of partial premixed flame due to the existence of O atom in DME and partly to the O-C bond in DME, instead of C-C bond in hydrocarbon fuels.

• Journal of Powder Materials
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• v.14 no.2 s.61
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• pp.127-131
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• 2007

The alumina nano powders synthesized by levitational gas condensation (LGC) method were applied to catalyst in manufacturing process of Hanzsch reaction for Nitrendipine. The L-tartaric acid on the surface is carried out with participation of carbonyl fragments, O-H, C-H bonds which affects stereo selectivity, yield on the reagents positively. From the analysis of the IR-spectroscopy, the carbonyl fragments, O-H, and C-H bond were created by the catalytic reaction. From the analysis of the rR-spectroscopy, the carbonyl fragments, O-H, and C-H bond were created by the catalytic reaction. The newly created bonds made a chiral center on the final product.

• Proceedings of the Korean Institute of Information and Commucation Sciences Conference
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• 2008.05a
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• pp.738-739
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• 2008

The SiOC film of carbon centered system was prepared using bistrimethylsilymethane and oxygen mixed precursor by the chemical vapor deposition. The chemical properties of he SiOC film were analyzed by the contact angle and FTIR spectra. The dielectric constant of the deposited films decreased after annealing process, and the correlation between the increasing the BTMSM/O2 flow rate ratio and he dielectric constant did not exist. However, the trend of increasing or decreasing of the dielectric constant repeated and here is the correlation ship between the dielectric constant and the Si-O-C bond in the range of $950{\sim}1200\;cm^{-1}$. The dielectric constant decreased between samples with the chemical shift. The lowest dielectric constant was 1.65 at the sample, which was observed he chemical shift.

• Journal of the Korean Chemical Society
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• v.59 no.1
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• pp.9-17
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• 2015

The density functional theory (DFT) calculations on $(H_2O)_n@C_{60}$, (n=1-10) complexes have been performed to elucidate hydrogen interaction between fullerene and water clusters. The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima. We also compare the H-bond interaction between $(H_2O)_n$ and $(H_2O)_n@C_{60}$, (n=1-10) clusters.

• Journal of the Korean Chemical Society
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• v.23 no.4
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• pp.206-209
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• 1979

Empirical force-field calculations have been applied to eight 1,6-anhydropyra-noses, the crystal structures$^{13{\sim}21}$ of which have been studied by single crystal X-ray or neutron diffraction analysis. The theoretical calculations reproduce closely the variations in conformation between $^1C_4$ and $E_0$, which are observed in the pyranose rings. The smaller conformational differences in the five-membered anhydro ring are not so well predicted. The calculated C-C bond lengths agree with those observed within 0.012${\AA}$ with one exception. The C-O bond lengths show a larger deviation, 0.027${\AA}$. The non-hydrogen atom valence angles agree within 1.9$^{\circ}$.

• Journal of Powder Materials
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• v.17 no.4
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• pp.281-288
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• 2010

A carbon doped $TiO_2$ (C-$TiO_2$) photocatalyst, which shows good photocatalytic activity to Ultraviolet irradiation and visible irradiation, was successfully prepared by co-grinding of $TiO_2$ with ethanol or Activated Carbon(C), followed by heat treatment at $200^{\circ}C$ in air for 60 min. Ethanol and C were used as a representative agent of liquid and solid for carbon doping. Their influence on improving photocatalytic ability and carbon doping degree was studied with degradation of methyl orange and XPS analysis. The product prepared by co-grinding of $TiO_2$ with Ethanol had Ti-C and C-O chemical bonds and showed higher photocatalytic activity than the product prepared by co-grinding of $TiO_2$ with C, where just C-O chemical bond existed. As a result, mechanochemical route is useful to prepare a carbon doped $TiO_2$ photocatalyst activating to visible irradiation, where the solid-liquid operation is more effective than solid-solid operation to obtain a carbon doped $TiO_2$.

• Progress in Superconductivity and Cryogenics
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• v.21 no.4
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• pp.9-12
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• 2019

We performed Raman spectroscopy on two different over-doped Bi₂Sr₂CaCu₂O_8+x (BSCCO), of which superconducting transition temperatures are 89 K and 77 K. Line-shape analysis of the Raman-spectrum was done, focused on B_1g bond buckling mode which have drawn a lot of attention, since photoemission studies showed an evidence for strong coupling between the mode and electron. The line-shapes show asymmetry and are well fitted by the Fano line-shape formula. Remarkably, we found that the peak line-widths from B_1g bond buckling mode in BSCCO show much broader than those in YBa₂Cu₃O_7-x. The broad line width can be attributed to the superstructure modulation of BSCCO. Our results imply that B_1g bond buckling mode may have close relation to the origin of superconductivity or to boosting the superconducting transition temperature in BSCCO.

• Bulletin of the Korean Chemical Society
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• v.24 no.8
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• pp.1097-1101
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• 2003

The cubic and quartic anharmonic force field of malonaldehyde is calculated using density functional theory at the B3LYP/6-31G(d,p) level, and used to simulate coherent infrared vibrational spectra. 12 normal modes are included in the simulation, and the Arnoldi method is employed for the diagonalization of the Hamiltonian. The calculated three pulse infrared signals in the k1 + k2 - k3 direction show signatures of the intramolecular hydrogen bond couplings between the C=O stretch, H-O-C bend and O-H stretch vibrations.

• Journal of the Korean Chemical Society
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• v.20 no.1
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• pp.3-14
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• 1976

The crystal structure of alicylaldehyde-4-piperidinothiosemicarbazone, $C_{13}H_{l7}N_3OS$, has been determined by single crystal X-ray analysis. The crystals are orthorhombic, space group $P2_12_12_1$, with unit cell dimensions a = 6.52(2), b = 13.42(4), c = 14.92(4)${\AA}$. There are four formular units in a unit cell. The structure was solved by the heavy atom method and refined by isotropic block diagonal least-squares methods to a final R value of 0.10 for 1019 observed reflections. The oxygen atom of the hydroxyl group is involved in two hydrogen bonds, one as donor in the intramolecular O-H${\cdots}$N hydrogen bond and the other as acceptor in the intermolecular N-H${\cdots}$O hydrogen bond, the distances of the hydrogen bonds 2.56 and 3.00${\AA}$ respectively.The molecules are joined into infinite columns by the N-H${\cdots}o$O hydrogen bonds which form spirals along the two fold screw axis parallel to the a axis. The molecular columns are held together by van der Waals forces.

• Journal of the Korean Chemical Society
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• v.34 no.6
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• pp.509-516
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• 1990

1H-nmr chemical shifts and lineshapes of amino-protons of acetamide (AA) in n-alcohols were determined. The chemical shifts are discussed by the Reichardt's solvent polarity parameter, E$_{T}$(30). The following relationship between $\delta$obs and E$_{T}$(30) was obtained. ${\delta}_{obs}$ = ${\delta}_{o}$ ＋ aE$_{T}$ (30) ＋ b[E$_{T}$(30)]$^2$ where ${\delta}_{o}$ is the chemical shift of the solute in gaseous state or at $E_{T}$(30) = 0, a is a characteristic constant for the protons of AA in n-alcohol solutions and b is a constant for the solute (AA)-solvent (n-alcohols) interaction. The barrier of the hindered rotation about the N-C(O) bond in AA was obtained by analysis of the lineshapes of the amino-protons in AA. The behavior of the internal rotation as well as chemical shifts of the amino-protons in AA has been found to be closely related to the $E_{T}$(30) of n-alcohols.