• Bulletin of the Korean Chemical Society
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• v.29 no.5
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• pp.963-968
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• 2008

For the [$Cr_2(H_2tmp)_2Cl_4$] compound, simplified models with two bridging methoxo ligands have been studied. The influence of the bridging Cr-O-Cr bond angles on the exchange coupling between metal atoms in the model compound has been analyzed by means of density functional calculations with the broken-symmetry approach. Coupling constant calculated for the full structure is in good agreement with the experimentally reported value, confirming the validity of the computational strategy used in this work to predict the exchange coupling in a family of related dinuclear Cr(III) compounds. The calculations indicate a good correlation between the calculated coupling constant and the sum of the squared energy gap of three pairs of metal $t_{2g}$ OMSOs with a limited variation of the Cr-O-Cr angle. The spin density distribution and the mechanism of magnetic coupling interactions are discussed.

• The Korean Journal of Ceramics
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• v.3 no.1
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• pp.13-17
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• 1997

It is identified that the diamond films grown o bias-treated (100) silicon showed different surface morphologies and film textures according to the initial applied dc bias voltage at the same growth condition. The highly oriented diamond film (HODF) was successfully grown on -200 V bias-treated silicon substrate in which the heteroepitaxial relation of $(100)_{dimond}//(100)_{si}\; and\; [110]_{diamond}//[110]_{si}$ was identified. On the contrary, the heteroepitaxial relation was considerably disturbed in the samples bias-voltage was a key factor in growing the highly oriented diamond film on (100) silicon substrate. Considering the experimental results, we proposed a new model about heteroepitaxial diamond growth on silicon, in which 9 diamond unit cell are matched with 4 silicon cells and the bond covalency of both atoms is satisfied via the intermediate layer at the interface as well.

• Bulletin of the Korean Chemical Society
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• v.26 no.1
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• pp.85-90
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• 2005

MX and its analogs are synthesized and modeled by quantitative structure activity relationship (QSAR) study including comparative molecular field analysis (CoMFA). As a result, factors affecting this class of compounds have been found to be steric and electrostatic effects. Because hologram quantitative structure activity relationship (HQSAR) technique is based on the 2-dimensional descriptors, this is free of ambiguity of conformational selection and molecular alignment. In this study we tried to include all the data available from the literature, and modeled with the HQSAR technique. Among the parameters affecting fragmentation, connectivity was the most important one for the whole compounds, giving good statistics. Considering additional parameters such as bond specification only slightly improved the model. Therefore connectivity has been found to be the most appropriate to explain the mutagenicity for this class of compounds.

• Bulletin of the Korean Chemical Society
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• v.30 no.12
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• pp.2927-2929
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• 2009

The hydricities of d$^6$ metal hydride complexes in aqueous solution were calculated by using density functional theoretical (DFT) calculations coupled with a Poisson-Boltzmann (PB) solvent model. Hydricity describes the hydride donor ability of the metal-hydrogen bond, which assists in the study of the mechanism of many catalytic processes and chemical reactions that involve transition metal hydrides. The calculation scheme produced hydricity values that were in good agreement with experimental estimation. The inclusion of a water molecule as a weakly bound ligand to five-coordinate metal complexes gave an improved correlation result.

• Bulletin of the Korean Chemical Society
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• v.30 no.12
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• pp.3006-3010
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• 2009

We have performed long time REMD simulation on 15-19 residues of human calcitonin hormone (DFNKF) which is known to form highly ordered amyloid fibril. The simulation started from randomly oriented multiple DFNKF strand. Using all-atom level simulations with the generalized Born solvation (GB) model (param99MOD3), we observed spontaneous formation of ${\beta}$-sheet for tetramer. Interestingly, the current simulation gives anti-parallel sheet as a major conformation, consistent with experiments. The major interaction stabilizing the anti-parallel sheet seems to be the inter-strand hydrogen bond.

• Structural Engineering and Mechanics
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• v.14 no.2
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• pp.119-133
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• 2002

A beam-column fiber element for the large displacement, nonlinear inelastic analysis of Concrete-Filled Steel Tubes (CFT) is implemented. The method of description is Total Lagrangian formulation. An 8 degree of freedom (DOF) element with three nodes, which has 3 DOF per end node and 2 DOF on the middle node, has been chosen. The quadratic Lagrangian shape functions for axial deformation and the quartic Hermitian shape function for the transverse deformation are used. It is assumed that the perfect bond is maintained between steel shell and concrete core. The constitutive models employed for concrete and steel are based on the results of a recent study and include the confinement and biaxial effects. The model is implemented to analyze several CFT columns under constant and non-proportional fluctuating concentric axial load and cyclic lateral load. Good agreement has been found between experimental results and theoretical analysis.

• Bulletin of the Korean Chemical Society
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• v.27 no.11
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• pp.1741-1746
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• 2006

3D-QSARs on the neuroblocking activities by 1-(6-chloro-3-pyridylmethyl)-2-nitroiminoimidazolidine analogues as agonist at the nicotinic acetylcholine receptor (nAChR) were studied quantitatively using CoMFA and CoMSIA methodologies. The statistical results of CoMFA (A5: $r^2\;_{cv.}\;=\;0.707\;&\;r^2\;_{ncv.}$= 0.986) and CoMSIA model (A3: $r^2\;_{cv.}$ = 0.715 & $r^2\;_{ncv.}$ = 0.961) showed the best predictability and fitness for neuroblocking activity based on the cross-validated value and non-cross validated value. The steric and H-bond acceptor nature of a compound were essential for high activity. The study on 3D-QSARs between substrate molecules and their neuroblocking activities appears to be an useful approach for designing better neuroblocking drug development.

• Proceedings of the Korea Concrete Institute Conference
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• 2006.11a
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• pp.669-672
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• 2006

Recently, large efforts have been made to develop and understand the behavior of Fiber Reinforced Concrete. As in the static loading cases, many researches have been done. However, a few studies have been conducted in cyclic behaviors of FRC. The main objective of the present work is to investigate the cyclic behavior of fiber reinforced concrete with theoretical method. First, cyclic constitutive relations which describe the crack bridging stress considering non-uniform interfacial bond degradation in short randomly oriented fiber reinforced matrix composites under uniaxial cyclic tension were considered. A cyclic degradation model of single fiber based on micromechanics also taken into consideration. As an example, fatigue analysis for ECC with PVA fiber was conducted using proposed equations. Results shows that proposed method can establish a basis for analyzing cyclic behavior of fiber reinforced composites.

• Proceedings of the Korea Inteligent Information System Society Conference
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• 2005.11a
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• pp.571-578
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• 2005

Corporate credit rating analysis has drawn a lot of research interests in previous studies, and recent studies have shown that machine learning techniques achieved better performance than traditional statistical ones. This paper applies support vector machines (SVMs) to the corporate credit rating problem in an attempt to suggest a new model with better explanatory power and stability. To serve this purpose, the researcher uses a grid-search technique using 5-fold cross-validation to find out the optimal parameter values of kernel function of SVM. In addition, to evaluate the prediction accuracy of SVM, the researcher compares its performance with those of multiple discriminant analysis (MDA), case-based reasoning (CBR), and three-layer fully connected back-propagation neural networks (BPNs). The experiment results show that SVM outperforms the other methods.

• Journal of Welding and Joining
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• v.23 no.5
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• pp.55-60
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• 2005

A precise bonding technique, transmission laser bonding using energy transfer, for polymer micro devices is presented. The irradiated IR laser beam passes through the transparent part and absorbed on the opaque part. The absorbed energy is converted into heat and bonding takes place. In order to optimize the bonding quality, the temperature profile on the interface must be obtained. Using optical measurements of the both plates, the absorbed energy can be calculated. At the wavelength of 1100nm $87.5\%$ of incident laser energy was used for bonding process from the calculation. A heat transfer model was applied for obtaining the transient temperature profile. It was found that with the power of 29.5 mW, the interface begins to melt and bond each other in 3 sec and it is in a good agreement with experiment results. The transmission IR laser bonding has a potential in the local precise bonding in MEMS or Lab-on-a-chip applications.