• Bulletin of the Korean Chemical Society
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• v.29 no.4
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• pp.833-841
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• 2008

Principal component-genetic algorithm-multiparameter linear regression (PC-GA-MLR) and principal component-genetic algorithm-artificial neural network (PC-GA-ANN) models were applied for prediction of melting point for 323 drug-like compounds. A large number of theoretical descriptors were calculated for each compound. The first 234 principal components (PC’s) were found to explain more than 99.9% of variances in the original data matrix. From the pool of these PC’s, the genetic algorithm was employed for selection of the best set of extracted PC’s for PC-MLR and PC-ANN models. The models were generated using fifteen PC’s as variables. For evaluation of the predictive power of the models, melting points of 64 compounds in the prediction set were calculated. Root-mean square errors (RMSE) for PC-GA-MLR and PC-GA-ANN models are 48.18 and $12.77{^{\circ}C}$, respectively. Comparison of the results obtained by the models reveals superiority of the PC-GA-ANN relative to the PC-GA-MLR and the recently proposed models (RMSE = $40.7{^{\circ}C}$). The improvements are due to the fact that the melting point of the compounds demonstrates non-linear correlations with the principal components.

• Korean Journal of Crystallography
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• v.13 no.3_4
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• pp.152-157
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• 2002

The molecular and crystal structure of Tricyclazole, C/sub9/H/sub7/N₃S, has been determined by single crystal x-ray diffraction study. Crystallographic data for title compound: Pca2₁, a=14.889(1) Å, b=7.444(1) Å, c=15.189(2) Å, V=1683.3(3) ų, Z= 8. The molecular structure model was solved by direct methods and refined by full-matrix least-squares. The final reliable factor, R, is 0.047 for 1533 independent reflections (F/sub o//sup 2/)). The asymmetry unit contains two molecules which are in plate conformation, parallel to each other and related by a pseudo four-fold screw on the b-direction.

• Korean Journal of Materials Research
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• v.24 no.8
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• pp.401-406
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• 2014

In this study, we investigated the precipitation behavior of the R-phase precipitated at the initial stage of aging and its effects on the mechanical properties of 25%Cr-7%Ni-2%Mo-4%W super duplex stainless steel. The R-phase was mainly precipitated at the interface of ferrite/austenite phases and inside of the ferrite phase during the initial stage of aging. It was transformed into the ${\sigma}$-phase with an increase of the aging time. The ferrite phase was decomposed into a new austenite(${\gamma}_2$)phase and the ${\sigma}$-phase by an aging treatment. The R phase was an intermetallic compound showing higher molybdenum and tungsten concentrations than the matrix and also showed higher molybdenum and tungsten concentrations than the ${\sigma}$ phase. In the initial stage of aging, precipitation of the R-phase did not change the hardness, the strength and the elongation. The hardness and the strength increased upon a longer aging time, but the elongation rapidly decreased. These results show that the R-phase did not significantly affect the hardness and the strength, though it did influence the elongation.

• Proceedings of the Korean Powder Metallurgy Institute Conference
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• 2006.09b
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• pp.1181-1182
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• 2006

Y-type barium ferrite $(Ba_2Zn_2Fe_{12}O_{22})$ was prepared by the glass-ceramic method. Glasses with composition of $0.1ZnO{\cdot}0.9(0.3Fe_2O_3{\cdot}0.5BaO{\cdot}0.2B_2O_3)$ were prepared, and the precipitation behavior of Y-type ferrite from the glass matrix was investigated by heating glass specimens at various temperature. $\alpha-BaFe_2O_4$ which is a precursor of M-type ferrite $(BaFe_{12}O_{19})$ was precipitated at about 813 K and an unknown compound, phase X, was precipitated at about 850 K. M-type ferrite and Y-type ferrite started to form at about 923 K and 1103 K, respectively. The formation of Y-type ferrite was int erpreted as the result of the reaction of M-type ferrite with a melt of phase X.

• Journal of Powder Materials
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• v.12 no.1
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• pp.36-42
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• 2005

Four different mechanical alloying(MA) processes were employed to fabricate very fine intermetallic compound $Al_3Zr$ particles dispersed Al composite materials(MMC) with Al-4at.%Zr composition. Phase transformations including phase stability during MA and heat treatment processes were investigated. Part of Zr atoms were dissolved into Al matrix and part of them reacted with hydrogen produced by decomposition of PCA(methanol) to form hydride $ZrH_2$ during first MA process. These $ZrH_2$ hydrides disappeared when alloy powders were heat treated at $500^{\circC}$. Stable $Al_3Zr$ dispersoids with $DO_23$ structure were formed by heat treating the mechanically alloyed powders at $400^{\circC}$. On the other hand, metastable $Al_3Zr$dispersoids with $L1_2$ structure were formed during first MA of powers with Al-25at.%Zr composition. These metastable $Al_3Zr$ dispersoids transformed to stable $Al_3Zr$ with $DO_23$ structure when heat treated above $450^{\circC}$.

• Journal of Powder Materials
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• v.10 no.3
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• pp.195-200
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• 2003

Ni coated $Al_2O_3$ composite was successfully Prepared by the electroless deposition Process. The average size of Ni particles coated on the $Al_2O_3$ matrix powder was about 20 nm. It was hard to find any reaction compound as an impurity at interface between $Al_2O_3$ and Ni particles after sintering. The characterization of microstructure crystal structure and fracture behavior of the sintered body were investigated using XRD, TEM and Victors hardness tester, and compared with those of the sintered $Al_2O_3$ monolithic body. Many dislocations were observed in the Ni phase due to the difference of thermal expansion coefficient between $Al_2O_3$ and Ni phase, and no observed microcracks at their $Al_2O_3$ and Ni interface. In the $Al_2O_3$/Ni composite, the main fracture mode showed a mixed fracture with intergranular and transgranuluar type having some ,surface roughness. The fracture toughness was slightly increased due to the plastic deformation mechanism of Ni phase in the $Al_2O_3$/Ni composite.

• Journal of Pharmaceutical Investigation
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• v.26 no.1
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• pp.55-59
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• 1996

The crystal structure of diflunisal, 2',4'-difluoro-4-hydroxy-3-biphenyl-carboxylic acid, was determined by single crystal X-ray diffraction technique. The compound was recrystallized from a mixture of acetone and water in monoclinic, space group C2/c, with $a\;=\;34.666(6),\;b\;=\;3.743(1),\;c\;=\;20.737(4)\;{\AA},\;{\beta}=\;110.57(2)^{\circ}$, and Z = 8. The calculated density is $1.324\;g/cm^3$. The structure was solved by the direct method and refined by full matrix least-squares procedure to the final R value of 0.045 for 1299 observed reflections. It was found that the molecules in the crystal are partially disordered, that is, the two equivalent conformers $(180^{\circ}$ rotated ones through C(1)-C(7)) are packed alternatively without regular symmetry or sequence. The two phenyl rings of the biphenyl group is tilted to each other by the dihedral angle of $43.3^{\circ}$. The carboxyl group at the salicylic moiety is just coplanar to the phenyl ring, and the planarity of this salicylic moiety is stabilized by an intramolecular hydrogen bond of O(3)-H(O3) O(2). The molecules are dimerized through the intermolecular hydrogen bonds at the carboxyl group in the crystal.

• Bulletin of the Korean Chemical Society
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• v.34 no.8
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• pp.2291-2296
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• 2013

An efficient carbon monoxide (CO) sensor was developed based on poly(3,4-ethylenedioxy)thiophenepoly(styrenesulfonate) (PEDOT:PSS) modified with a new pyrimidine-fused heterocyclic compound, bis(2-hydroxyphenyl)dihydropyrido[2,3-d:6,5-d]dipyrimidine-tetraone (B2HDDT). B2HDDT remains stable in the polymer matrix through interactions with functional groups of the polymer. It created prominent sites that captured CO gas, and the experimental parameters, including the amount of doped B2HDDT in the PEDOT:PSS film, were optimized. The sensor probe was also examined to verify its reliability for detecting CO in the presence of atmospheric gases in a discriminating manner. NMR, AFM, and FT-IR spectra were obtained to evaluate the structure and morphology of the B2HDDT-doped PEDOT:PSS (PEDOT:PSS/B2HDDT) film. The content of 35 vol % B2HDDT (7.0 mM) in PEDOT:PSS provided the largest response factor (${\Delta}R/R_o$) for the CO gas. The sensor response was reproducible, with a relative standard deviation < 5% (n = 5). The detection limit was determined to be $0.44{\pm}0.05$ vol %.

• Bulletin of the Korean Chemical Society
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• v.24 no.5
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• pp.573-578
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• 2003

The structural, magnetic, and transport properties of a mono-layered manganite $La_{0.7}Sr_{1.3}MnO_{4+{\delta}}$ were investigated using variable temperature neutron powder diffraction as well as magnetization and transport measurements. The compound adopts the tetragonal I4/mmm symmetry and exhibits no magnetic reflection in the temperature region of 10 K ≤ T ≤ 300 K. A weak ferromagnetic (FM) transition occurs about 130 K, which almost coincides with the onset of a metal-insulator (M-I) transition. Extra oxygen that occupies the interstitial site between the [(La,Sr)O] layers makes the spacing between the [MnO₂] layers shorten, which enhances the inter-layer coupling and eventually leads to the M-I transition. We also found negative magneto resistance (MR) below the M-I transition temperature, which can be understood on the basis of the percolative transport via FM metallic domains in the antiferromagnetic (AFM) insulating matrix.

• Elastomers and Composites
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• v.55 no.3
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• pp.167-175
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• 2020

Various studies have been conducted to improve silica dispersion of silica filled tire tread compounds; among them, silica wet masterbatch (WMB) technology is known to be suitable for manufacturing silica filled compounds that have high silica content and high dispersibility. Till now, the WMB study is focused on the natural rubber (NR) or emulsion styrene-butadiene rubber (ESBR) that does not have a silica-affinity functional group, and a study of NR or ESBR having a silica-affinity functional group is still not well known. Unlike the dry masterbatch technology, the WMB technology can solve the problems associated with the high Mooney viscosity when applied to silica-friendly rubber. However, a coagulant suitable for each functional group has not yet been determined. Therefore, in this study, different coagulant applied silica WMB was prepared by applying calcium chloride, sulfuric acid, acetic acid, and propionic acid by using a carboxyl group functionalized reversible addition fragmentation chain transfer ESBR. The evaluation of the WMB compounds revealed that the calcium chloride added WMB compound showed excellent silica dispersion, abrasion resistance, and rolling resistance.