• Title/Summary/Keyword: H atoms

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Molecular Theory of Superplastic Deformation (초소성변형의 분자론)

  • Chang Hong Kim;Taikyue Lee
    • Journal of the Korean Chemical Society
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    • v.23 no.4
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    • pp.217-236
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    • 1979
  • The author's theory for plastic deformation was applied to superplastic alloys (Zn-Al eutectoid, Al-Cu, Pb-Sn, Sn-Bi, Mg-Al eutectics). The plastic deformation of the superplastic alloys could be described by two Maxwell models connected in parallel which represent two grain boundary flow units. The flow units are characterized by the two parameters $X_{gj}/{\alpha}_{gj}\;and\;{\beta}_{gj}$ (j=l or 2, g signifies the grain boundary) the values of which were obtained by applying our flow equation [Eq. (5)] to experiment. We confirmed that our flow equation describes the superplasticity very well. The curve of strain rate sensitivity m (=${\partial}\;In\;f/{\partial}\;In\;\dot{s})\;vs.\;-In\dot{s}$, where f and s are stress and strain rate, respectively, showed two peaks corresponding to flow unit gl and g2, the separation of the two peaks is determined by the difference between ${\beta}_{g1}\;and\;{\beta}_{g2}$. The condition of superplasticity is also determined by ${\beta}_{gj}$, which satisfies $\dot{s}_{mj}{\leqslant}1.53}{\beta}_{gj}$ [Eq.(13)], where $\dot{s}_{mj}$ is the s of the jth unit at the peak. The grain size dependence of ${\beta}_{gj}$ is described by $ln({\beta}_{gj})^{-1}$=alnx+b [Eq. (16)], where x is the grain size, and a and b are constants. The activation enthalpy for each flow unit, ${\Delta}H_{gj}^{\neq}$ was also determined from the temperature dependence of ${\beta}_{gj}$ which is proportional to the relaxation time of the j th unit. Since the superplasticity is determined by Eq. (13), and since ${\beta}_{gj}$ and ${\Delta}H_{gj}^{\neq}$ are related, we obtained the conclusion that superplasticity occurs in the system having small ${\Delta}H_{gj}^{\neq}$ values. The Aej values were equal to the activation enthalpies of grain boundary self-diffusion of the component atoms of the alloys, this accords with our proposed flow mechanism. The ${\Delta}H_{gj}^{\neq}$ value increases with grain size as expected from Eq. (16).

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Crystal Structure of Hexapotassium Undecahydrogen Tetratungsto Hexaantimonate(Ⅴ) Tetrahydrate (Hexapotassium Undecahydrogen Tetratungsto Hexaantimonate(Ⅴ) Tetraphydrate의 결정 구조)

  • Park, Gi Min;Yoshiki Ozawa;Lee, Uk;Lee, Uk
    • Journal of the Korean Chemical Society
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    • v.38 no.5
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    • pp.359-365
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    • 1994
  • The crystal stucture of hexapotassium undecahydrogen tetratungsto hexaantimonate(V) tetrahydrate has been determined from single crystal X-ray diffraction data. Crystal data are as follows: $K_6H_{12}[Sb_6W_4O_{36}]{\cdot}4H_2O$, Fw = 2360.62, tetragonal, I$4_1$/a, a = 10.799(1) ${\AA}$, c = 35.244(5) ${\AA}$, V = 4110.1(7) ${\AA}^3$, Z = 4, $D_x$ = 3.82 g$cm^{-3}$, $\mu(MoK\alpha)$ = 160.15 $cm^{-1}$, T = 293 K, final R = 0.0356 for 2400($F_0 > 3\sigma(F_0))$ independent reflections. The $[H_{12}Sb_6W_4O_{36}]^{-6}$ polyanion independently consists of one tungsten, two antimony, and nine oxygen atoms and belongs to the $\bar4(S_4)$ point group. This polyanion is formed by two open octahedra five membered ring of Sb(3)$O_6-W(1)O_6-Sb(2)O_6-W(1)O_6-Sb(3)O_6$ which is connected at right angle. The Sb-W, Sb-O, and W-O bond distances range from 3.2304(9) to 3.2403(5) $\AA$, 1.745(8) to 2.334(6) $\AA$, and 1.914(7) to 2.039(7) $\AA$, respectively.

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Determination of trace impurities of HFC-134a by gas chromatograph with atomic emission detector (GC/AED) (GC/AED를 이용한 HFC-134a의 미량 불순물 분석)

  • Kim, Myeongja;Lim, Jeongsik;Lee, Jinbok;Lee, Jeongsoon
    • Analytical Science and Technology
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    • v.30 no.5
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    • pp.240-251
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    • 2017
  • 1,1,1,2-Tetrafluoroethane (HFC-134a), which is used as refrigerant in air conditioners, has been recently regulated as a greenhouse gas and is recommended for reuse by refining. It is very important to quantitatively analyze trace impurities present in the refrigerant to evaluate the criteria for reuse. In this study, trace impurities including C, H, Cl, and F, which are difficult to quantify because there are no reference materials, were quantitatively analyzed by a gas chromatograph-atomic emission detector (GC/AED); for this analysis, this was preceded by a qualitative analysis with a GC-mass selective detector (GC/MSD). In addition, the AED response was investigated using a hydrocarbon mixed reference material, which was proportional to the number of atoms in the component. Fifteen refrigerant components were detected as trace impurities in HFC-134a by qualitative analysis of trace impurities including C, H, Cl, and F in the samples. Based on the results of the qualitative analysis, quantitative analysis of trace impurities using AED showed that the highest mole fractions were for the $CHClF_2$ component ($45438.38{\mu}mol/mol$) in one sample and for the $C_2H_2ClF_3$ component ($1311.47{\mu}mol/mol$) in another sample. From this study, it has been shown that it is possible for this analytical method to be applied to the qualitative and quantitative analysis of trace compounds in refrigerants, which are difficult to quantify because of the absence of reference materials.

p-Type Activation of AlGaN-based UV-C Light-Emitting Diodes by Hydrogen Removal using Electrochemical Potentiostatic Activation (전기화학적 정전위 활성화를 사용한 수소 제거에 의한 AlGaN기반의 UV-C 발광 다이오드의 p-형 활성화)

  • Lee, Koh Eun;Choi, Rak Jun;Kumar, Chandra Mohan Manoj;Kang, Hyunwoong;Cho, Jaehee;Lee, June Key
    • Journal of the Microelectronics and Packaging Society
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    • v.28 no.4
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    • pp.85-89
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    • 2021
  • AlGaN-based UV-C light-emitting diodes (LEDs) were applied for p-type activation by electrochemical potentiostatic activation (EPA). The p-type activation efficiency was increased by removing hydrogen atoms through EPA treatment using a neutral Mg-H complex that causes high resistance and low conductivity. A neutral Mg-H complex is decomposed into Mg- and H+ depending on the key parameters of solution, voltage, and time. The improved hole carrier concentration was confirmed by secondary ion mass spectroscopy (SIMS) analysis. This mechanism eventually improved the internal quantum efficiency (IQE), the light extraction efficiency, the leakage current value in the reverse current region, and junction temperature, resulting in better UV-C LED lifetime. For systematic analysis, SIMS, Etamax IQE system, integrating sphere, and current-voltage measurement system were used, and the results were compared with the existing N2-annealing method.

Synthesis and Crystal Structure of 13-Membered Tetraaza Macrocyclic Cobalt(III) Complex with Azido Ligand (Azido 리간드가 포함된 13변 테트라아자 거대고리 코발트(III) 착물(錯物)의 합성(合成) 및 결정구조(結晶構造))

  • Choi, Ki-Young
    • Korean Journal of Crystallography
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    • v.17 no.2
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    • pp.41-45
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    • 2006
  • The complex $cis-[Co(13-aneN_4)(N_3)_2]Cl\cdot H_2O$ (1) (13-ane$N_4$ = 1,4,7,10-tetraazacyclotridecane) has been synthesized and structurally characterized by X-ray crystalloaraphy. It crystallizes in the orthorhombic system Pbca, a = 7.8282(4) ${\AA}$, b = 14.3197(7) ${\AA}$, c = 29.9021(15) ${\AA}$, V = 3351.9(3) ${\AA}^3$, Z = 8. The cobalt(III) ion in 1 is coordinated to four nitrogen atoms from the macrocycle and two azide ligands of cis position in a distorted octahedral environment, which forms the 1D polymer through hydrogen bonding contacts involving the cation, chloride anion and solvent water molecules.

A study on the identification of turquoise by FT-IR (FT-IR을 이용한 터키석의 감별에 관한 연구)

  • Kim Young-Chool
    • Journal of the Korean Crystal Growth and Crystal Technology
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    • v.14 no.6
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    • pp.272-276
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    • 2004
  • Inorganic materials, including gemstones, also have characteristic vibrational energies in the infrared that can be used for identification. For infrared spectroscopy, absorptions associated with the vibrations of the crystal structure (lattice vibrations) are characteristic of the given combination of atoms constituting the gemstone. Natural turquoise $CuAl_6(PO_4)_4\cdot(OH)_8\cdot 5H_2O$ can be distinguished easily from its common substitutes in the infrared range 2000~450$\textrm{cm}^{-1}$ by features in the mid-infrared. Gilson turquoise, which is a synthetic, exhibits a significantly smoother pattern when compared with natural turquoise, because of a different state of aggregation. Also, because the natural turquoise and gibbsite are so different chemically, their patterns are very different. The technique, which is infrared spectroscopy, is nondestructive and, with Fourier transform instrumentation, extremely rapid.

Synthesis and Properties of Unsymmetric Dimesogenic Liquid Crystal Compounds Containing Lateral Substituent (측면에 치환기를 포함하고 있는 비대칭 이메소젠 액정화합물의 합성 및 성질)

  • Park, Jong-Ryul;Cho, Kuk Young;Bang, Moon-Soo
    • Applied Chemistry for Engineering
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    • v.26 no.3
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    • pp.280-286
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    • 2015
  • Two series of unsymmetric dimesogenic compounds containing a butylene or pentamethylene group as the flexible spacer were synthesized and their thermal and mesomorphic properties were studied. Mesogenic groups of the synthesized compounds consisted of a cholesteryl and an azobenzene group with lateral substituent. Chemical structures and mesomorphic properties of the synthesized compounds were investigated by FT-IR, $^1H$-NMR, differential scanning calorimeter (DSC), and polarizing optical microscope (POM). All synthesized compounds, apart from $D5-OCH_3$, showed enantiotropic liquid crystal phases. Compounds having an even number of carbon atoms in the flexible spacer exhibited wide mesophase temperature ranges and high isotropic transition temperatures. Regarding the effect of lateral substituents, compounds with bulky substituents exhibited decreased mesophase temperature ranges and isotropic transition temperatures, while those with polar substituents showed the increased thermal stability of the smectic phase.

Synthetic, Characterization, Biological, Electrical and Catalytic Studies of Some Transition Metal Complexes of Unsymmetrical Quadridentate Schiff Base Ligand

  • Maldhure, A. K.;Pethe, G. B.;Yaul, A. R.;Aswar, A. S.
    • Journal of the Korean Chemical Society
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    • v.59 no.3
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    • pp.215-224
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    • 2015
  • Unsymmetrical tetradentate Schiff base N-(2-hydroxy-5-methylacetophenone)-N'-(2-hydroxy acetophenone) ethylene diamine (H2L) and its complexes with Cr(III), Mn(II), Fe(III), Co(II), Ni(II) and Cu(II) have been synthesized and characterized by elemental analyses, magnetic susceptibility measurements, IR, electronic spectra and thermogravimetric analyses. 1H, 13C-NMR and FAB Mass spectra of ligand clearly indicate the presence of OH and azomethine groups. Elemental analyses of the complexes indicate that the metal to ligand ratio is 1:1 in all complexes. Infrared spectra of complexes indicate a dibasic quadridentate nature of the ligand and its coordination to metal ions through phenolic oxygen and azomethine nitrogen atoms. The thermal behavior of these complexes showed the loss of lattice water in the first step followed by decomposition of the ligand in subsequent steps. The thermal data have also been analyzed for the kinetic parameters by using Horowitz-Metzger method. The dependence of the electrical conductivity on the temperature has been studied over the temperature range 313-403 K and the complexes are found to show semiconducting behavior. XRD and SEM images of some representative complexes have been recorded. The antimicrobial activity of the ligand and its complexes has been screened against various microorganisms and all of them were found to be active against the test organisms. The Fe(III) and Ni(II) complex have been tested for the catalytic oxidation of styrene.

Statistical Study For The prediction of pKa Values of Substituted Benzaldoxime Based on Quantum Chemicals Methods

  • Al-Hyali, Emad A.S.;Al-Azzawi, Nezar A.;Al-Abady, Faiz M.H.
    • Journal of the Korean Chemical Society
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    • v.55 no.5
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    • pp.733-740
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    • 2011
  • Multiple regression analysis was used for the calculation of pKa values of 15 substituted benzaldoximes by using various types of descriptors as parameters. These descriptors are based on quantum mechanical treatments. They were derived by employing semi-empirical calculation represented by the PM3 model and an Abinitio method expressed by Hartree-Fock(HF) model performed at the 6-311 G(d, p) level of theory. The parameters tested for their ability to represent the variations observed in the experimental pKa(s) are atomic and structural properties including Muliken charges on the atoms of hydroxyl group and C=N bond, the angle $C_6-C_1-C_7$, and length of O-H bond. Molecular properties are also used like energies of HOMO and LUMO, hardness(${\eta}$), chemical potential(${\mu}$), total energy(TE), dipole of molecule(DM), and electrophilicity index(W). The relation between pKa values and each of these parameters of the studied compounds is investigated. Depending on these relations, two sets of parameters were constructed for comparison between the PM3 and HF methods. The results obtained favor the Abinitio method for such applications although both models proved to have high predictive power and have sufficient reliability to describe the effect of substituents on pKa values of benzaldoxime compounds under consideration which is clear from the values of correlation coefficient $R^2$ obtained and the consistency between the experimental and the calculated values.

Sulfenic Acid Derived from 1,3-Oxathiolane-3-oxide (1,3-Oxathiolane-3-oxide로 부터 유도되는 술펜산)

  • Wha Suk Lee;Oee Sook Park
    • Journal of the Korean Chemical Society
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    • v.31 no.2
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    • pp.197-202
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    • 1987
  • Sigmatropic rearrangement of cis and trans-2-methyl-N-phenyl-1,3-oxathiolane-2-acetamide (b) and (c) gave unisolable sulfenic acids (d) and (f), respectively. These sulfenic acids were confirmed by deuterium exchange reactions involving 2-methylene and 2-methyl groups. The reactions also showed that no isomerization between the cis and trans sulfoxides (b) and (c) occurred under neutral conditions. However, the isomerization took place in the presence of acid catalyst. Stereospecific recyclization of sulfenic acids to the sulfoxides is attributable to possible hydrogen bonding between sulfenyl oxygen and NH proton or it arises from the geometrical requirements of the reacting bond and atoms in the reverse sigmatropic rearrangement. In the oxidation of 1, 3-oxathiolane, cis sulfoxide (b) could be obtained selectively in high yield by using $H_2O_2$-benzene seleninic acid.

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