• Applied Biological Chemistry
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• v.33 no.3
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• pp.231-238
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• 1990

The structure-antifungal activity correlations between the structure of fourteen new 1-(phenoxymethyl)benzotriazoles (I) (Y=0), 1-(thiophenoxymethyl)benzotriazoles (ll) (Y=S) and 1-(azidomethyl)benzotriazole (III) derivatives were synthesized, and their activity, fifty percent inhibition of mycelial growth($pI_{50}$), in vitro against Pyricularia oryzae, Fusarium axysporum f.sp sesami, Valsa ceratosperma and Botrytis cinerea were investigated using a generalized QSAR method. The activity of (I) was superior In those of (II) and (III). The effect of the substituents (X) on the phenoxy group (I) was rationalized by a parabolic function of electronic (${\sigma}$), steric ($B_1$) and hydrophobic parameter(${\pi}$), and hydrogen bonding (HB). Where the optimal values of substituent on the fungicidal activity againt P. oryzae and F. axysporum f.sp.sesami are $B_1=1.40A;(H)$ and ${\pi}=0.07{\sim}0.15;(H)$, and those of substituent on the fungicidal activity against V. ceratosperma and B. cinerea are ${\sigma}=0.23{\sim}0.28;\;(C1),\;{\pi}=0.70;$ (C1), respectively. The most effective compound ( I a) and ( I d) were examined in this study.

• Journal of the Mineralogical Society of Korea
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• v.16 no.3
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• pp.215-222
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• 2003

The Rietveld structure refinement for the natural trioctahedral mica, phlogopite-1M (Parker Mine, Quebec, Canada) has been done by high resolution neutron powder diffraction at $25^{\circ}C$ and -263$^{\circ}C$. The structural formula of phlogopite determined by electron probe microanalysis is $K_2$(M $g_{4.46}$F $e_{0.83}$A $l_{0.34}$ $Ti_{0.22}$)(S $i_{5.51}$A $l_{2.49}$) $O_{20}$(O $H_{3.59}$ $F_{0.41}$). Cell parameters are a=5.30∼5.31 $\AA$, b=9.18∼9.20 $\AA$, c=10.18∼10.21 $\AA$, $\beta$=100.06∼100.08$^{\circ}$. Refinements converged to R values in the range of $R_{p}$=2.35%, $R_{wp}$=3.01%, respectively. In this study, the OH bond length is calculated to 0.93 $\AA$ at room temperature and 1.03 $\AA$ at -263$^{\circ}C$, and the angles between OH vector and (001) plane are obtained 93.4$^{\circ}$∼93.6$^{\circ}$. The decrease in the length of OH with the increase in temperature should be due to the hydrogen bonding in the structure of phogopite.e.e.f phogopite.e.e.

• Polymer(Korea)
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• v.24 no.4
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• pp.488-498
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• 2000

Molecular bottle-brush was prepared by hydrogen-bonding between poly(4-vinylpyridine)(P4VP) as main chain and 3-pentadecylphenol (PDP) as amphiphilic side chain. Variation of long period ( $L_{p}$), order-disorder transition temperature ( $T_{ODT}$) and mesomorphic structure of bottle-brush were investigated by changing various mole ratio (x) of pyridine group in P4VP and PDP and molecular weight of P4VP. Upper critical solution temperature (UCST) behaviour was observed. For x 0.8-0.9, maximum critical temperature was found. As molecular weight of P4VP was increased, phase transition occurred at higher temperature. It was found that phase behaviour of the bottle-brush was affected by mobility of P4VP as well as size and regularity of lamellar structure. The $L_{p}$ determined from analysis of crystal structure was in the range of 35 $\AA$ and 40 $\AA$ and was more affected by the molecular weight of P4VP than by mole ratio (x). However, if the molecular weight of P4VP was high, LP value was little affected.ted.d.

• Journal of dental hygiene science
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• v.14 no.2
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• pp.140-149
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• 2014

The purpose of this study was to investigate the influence of etching surface treatment and aging treatment of zirconia on the shear bond strength between zirconia core and veneered ceramic. Four groups of zirconia-ceramic specimens were prepared; 1) NEZ group (no etching zirconia), 2) EZ group (etching zirconia), 3) ANEZ group (aging and no etching zirconia), 4) AEZ group (aging and etching zirconia). The shear bond strength between zirconia and porcelain was measured using Instron Universal Testing Machine. Surface texture with crystalline structure of zirconia surface was examined by the field emission scanning electron microscopy (FE-SEM) with ingredient analysis. The fractured surfaces of specimens were examined to determine the failure pattern by a digital microscope. The mean${\pm}$standard deviation of shear bond strengths were $23.47{\pm}3.47$ Mpa in NEZ, $28.30{\pm}4.34$ Mpa in EZ, $21.85{\pm}4.65$ Mpa in ANEZ, $24.65{\pm}3.65$ Mpa in AEZ group, respectively, and were significantly different (p<0.05). The average shear bond strength was largest in EZ group, followed by AEZ, NEZ, and ANEZ groups. Most specimens in NEZ group showed adhesive failure and most specimens in EZ, AEZ, and ANEZ group showed mixed failure. Surface of etching treatment group (EZ and AEZ) showed complex micro-structure and irregular surface texture which may facilitate mechanical interlocking, while untreated zirconia surface presented simpler micro-structure. In conclusion, an etching treatment improved bonding strength between zirconia and porcelain by forming mechanical interlocking.

• Journal of the Korean Chemical Society
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• v.21 no.5
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• pp.307-319
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• 1977

The crystal structure of $N-({\alpha}-dimethyl\;{\beta}-hydroxy)ethyl\;N'-cyclohexyl\;thiourea,\;C_{ll}H_{22}N_2OS)$, has been determined by X-ray diffraction method. The compound crystallizes in the orthorhombic space group Pbca with a = 10.33(3), b = 11.82(3), c = 22.57(4)${\AA}$ and Z = 8. A total of 1414 observed reflections collected by the Weissenberg photographs and was solved by heavy atom method and refined by block diagonal least-squares methods to the R value of 0.13. The cyclohexane ring has a normal chair conformation and the thiourea unit is planar. The primary alcoholic group O-H bonded to C(l) makes an intramolecular hydrogen bond with N(2), which leads to stablize the molecule. There are two independent hydrogen bonds in the structure. One of them is of the type N-H${\cdot}{\cdot}{\cdot}$O intramolecular hydrogen bond with the length 2.71${\AA}$, another is of the type O-H${\cdot}{\cdot}{\cdot}$S intermolecular hydrogen bond with the length 3.21${\AA}$ parallel to the b axis. Apart from the hydrogen bonding system the molecules are held together by van der Waals forces in the crystal.

• Journal of the Korean institute of surface engineering
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• v.42 no.1
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• pp.8-12
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• 2009

Electronic structures and chemical bonding of Li-intercalated $LiTiS_2$ and $LiTiO_2$ were investigated by using discrete variational $X{\alpha}$ method as a first-principles molecular-orbital method. ${\alpha}-NaFeO_2$ structure is the equilibrium structure for $LiCoO_2$, which is widely used as a commercial cathode material for lithium secondary battery. The study especially focused on the charge state of Li ions and the magnitude of covalency around Li ions. The average voltage of lithium intercalation was calculated using pseudopotential method and the average intercalation voltage of $LiTiO_2$ was higher than that of $LiTiS_2$. It can be explained by the differences in Mulliken charge of lithium and the bond overlap population between the intercalated Li ions and anions in $LiTiO_2$ as well as $LiTiS_2$. The Mulliken charge, which means the ionicity of Li atom, was approximately 0.12 in $LiTiS_2$ and the bond overlap population (BOP) indicating the covalency between Ti and S was about 0.339. One the other hands, the Mulliken charge of lithium was about 0.79, which means that Li is fully ionized. The BOP, the covalency between Ti and O, was 0.181 in $LiTiO_2$. Because of high ionicity of Li and the weak covalency between Ti and the nearest anion, $LiTiO_2$ has a higher intercalation voltage than that of $LiTiS_2$.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.43 no.10
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• pp.928-935
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• 2015

This paper presents low temperature structural tests of a UAV wing which has room temperature-curing adhesive bond. The wing structure is made of carbon fiber reinforced composites, and the skins are bonded to the inner structures (such as ribs and spars) using room temperature-curing adhesive bond. Also, to verify damage tolerance design of the wing structure, barely visible impact damages are intentionally created in the critical areas. The attachment fittings of the wing are fixed in a specially designed chamber which can simulate the low temperature environments of the operating altitudes. The test load is applied by hydraulic actuators which are placed outside the chamber. The structural tests consist of strain survey tests and a durability test for 1-life fatigue load spectrum. During the tests, strains of major parts are measured by strain gauges and FBG sensors. The change of the initial impact damages is also monitored using piezoelectric sensors. The 1-life damage tolerance of the composite structure is verified by the structural tests under the simulated environments.

• Journal of the Korean Chemical Society
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• v.17 no.2
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• pp.105-114
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• 1973

The crystal structure of morpholinothiosemicarbazide has been determined by single crystal X-ray analysis. The lattice constants are a = 4.19(2), b = 6.56(2) and c = 26.67(4)${\AA}$. The unit cell contains 4 molecules and the space group is$P2_12_12_1$. The atomic parameters have been refined by least-squares method to a final R value of 0.07, based on the 651 observed reflexions. The amino nitrogen atom forms hydrogen bonds to the sulfur atoms of the other molecules related by the two-fold screw axis parallel to the a-axis, the distances of the hydrogen bonds being 3.48 and 3.49${\AA}$. On the other hand, the imino nitrogen atom forms a hydrogen bond to the amino nitrogen atom of the other molecule related by the two-fold screw axis parallel to the a-axis, the distance of the hydrogen bond being 3.04${\AA}$. These three hydrogen bonds arrange the molecules around the two-fold screw axis. Apart from the hydrogen bonding system the structure is held together by van der Waals forces.

• Proceedings of the Korean Fiber Society Conference
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• 1990.06b
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• pp.36-37
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• 1990

In the past, facile dissolution of cellulose has been hampered by the lack of suitable nondegrading solvents. Recently, this problem has been solved in our laboratory by the discovery of an inexpensive, convenient solvent system, that is the mixture of $NH_3\;and\;NH_4SCN$, for cellulose. Also, the $cellulose/NH_3/NH_4SCN$ solution system has been found to form the anisotropic, i.e., liquid crystalline phase. It is believed that both the cholesterio and the nematic phase occur. This finding has prompted extensive on-going researoh on the formation of the liquid crystalline phase from an inexpensive natural source such as cellulose since the nematic phase is envisioned as an excellent precursor sources for products with desirable properties, for example, high modulus and high strength. This interest naturally leads to a desire to understand the theological properties of the nematic phase so that the transformation of the nematic phase to the solid state with desirable properties can be efficiently accomplished, ;From this point of view, the theological behavior of the $cellulose/NH3_/NH_4SCN$ system has been studied as a function of shear rate and shear stress over a wide range of solvent compositions, cellulose concentration, centrifugation and urea contents, Results indicate that the viscosity decreases with increasing shear rate. A marked shear thinning behavior and a quasi-Newtonian behavior were observed in the low shear rate region and in the high shear rate region, respectively for all solvent compositions. The $cellulose/NH_3/NH_4SCN$ solution system only exhibited the viscosity increase with increasing cellulose concentration and failed to show the viscosity drop generally observed at the point of incipience of liquid crystal formation, This may be due to the gel-like nature of the solution by the association of the rodlike molecules into bundles which may serve as crosslinking points giving the cellulose solution a network structure. Also, simply hydrogen bonding may be so restrictive of molecular mobility that a viscosity drop is blocked. In addition to the above results, yield stress and thixotropy were also observed in the $cellulose/NH_3/NB_4SCN$ solution system which are characteristics of liquid crystal and gel, The results of the effect of centrifugation on viscosity show that viscosity decreases by the application of centrifugation. This may be explained by the change of the piled polydomain structure to the dispersed polydomain structure due to the pressure gradient generated during centrifugation.ation.

• The Korean Journal of Pesticide Science
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• v.6 no.3
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• pp.209-217
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• 2002

Two different QSAR methods, the comparative molecular similarity indices analyses (CoMSIA) and hologram quantitative structure activity relationship (HQSAR) are studied for the fungicidal activities ($pI_{50}$) of 2-N-benzyl-5-phenoxy-3-isothiazolone derivatives against sensitive (SPC: 95CC7105) and resisitive (RPC: 95CC7303) phytophthora blight fungus (Phytaphthora capsici). According to the findings from these QSAR investigation, the cross-validation value, $q^2$ and Pearson correlation coefficient, $r^2$ in the two methods were CoMSIA: RPC; $q^2=0.675,\;r^2=0.942$, SPC; $q^2=0.350,\;r^2=0.876$ and HQSAR: RPC; $q^2=0.519,\;r^2=0.869$, SPC; $q^2=0.483,\;r^2=0.990$, respectively. Therefore, the two models of comparative statistical significance were obtained. From the CoMSIA contour maps, the important factors for selective fungicidal activity against RPC are to be expected that the lower hydrophobic and not bulkiness substituent as hydrogen bonding acceptor have to introduce to meta and para-position (C1-C6) on the phenoxy moiety. And the results of prediction suggest that HQSAR method showed higher fungicidal activity than CoMSIA method.