• Bulletin of the Korean Chemical Society
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• v.32 no.10
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• pp.3634-3640
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• 2011

We have performed quantum mechanical calculations to study the geometries and binding energies of biologically important, cyclic hydrogen-bonded complexes, such as formic acid + $H_2O$, formamidine + $H_2O$, formamide + $H_2O$, formic acid dimer, formamidine dimer, formamide dimer, formic acid + formamide, formic acid + formamidine, formamide + formamidine, and barrier heights for the double proton transfer in these complexes. Various ab initio, density functional theory, multilevel methods have been used. Geometries and energies depend very much on the level of theory. In particular, the transition state symmetry of the proton transfer in formamidine dimer varies greatly depending on the level of theory, so very high level of theory must be used to get any reasonable results.

• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.895-900
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• 2010

In order to find a relationship between firefly luciferases structure and bioluminescence spectra, we focus on excited substrate geometries which may be affected by rigid luciferases. Density functional theory (DFT) and time dependent DFT (TDDFT) were employed. Changes in only six bond lengths of the excited substrate are important in determining the emission spectra. Analysis of these bonds suggests the mechanism whereby luciferases restrict more or less the excited substrate geometries and to produce multicolor bioluminescence.

• Proceedings of the KSME Conference
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• 2004.04a
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• pp.1436-1441
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• 2004

The internal cooling passage of a gas turbine blade can be modeled as a ribbed channel. Most studies have considered square ribs. However, the ribs can be rounded due to improper manufacturing or wear during the operation. Hence, we have studied two different rib geometries in this study, i.e. square and semicircle ribs. We have performed large eddy simulations (LES) and experiments to validate the results from the simulations. LES predicts the detailed flow and thermal features, which have not been captured by simulations using turbulence models. By investigating the instantaneous flow and thermal fields, we propose the mechanisms for the local heat transfer distribution between ribs. For both the geometries, heat transfer is enhanced by the entrainment of the cold fluid by the vortical motions and impingement of the entrained cold fluid on the ribs.

• Proceedings of the KIEE Conference
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• 2001.10a
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• pp.30-32
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• 2001

There are many difficult problems in analyzing the flow characteristics in a high voltage circuit breaker such as shock wave and complex geometries, which may be either static or in relative motion. Although a variety of mesh generation techniques are now available, the generation of meshes around complicated, multi-component geometries like a gas circuit breaker is still a tedious and difficult task for the computational fluid dynamics. This paper presents the CFD program for analyzing the compressible flow fields in a high voltage gas circuit breaker using the Cartesian cut-cell method based on the CFD-CAD integration, which can achieve the accurate representation of the geometry designed by a CAD tools. This technique is frequently satisfied, and it will be almost universally so in the future, as the CFD-CAD traffic increase.

• Nuclear Engineering and Technology
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• v.50 no.3
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• pp.425-431
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• 2018

Different methods of axial and tangential testing and various sample geometries were investigated, and new test geometries were designed to determine the ultimate tensile strength of zirconium cladding tubes. The finite element method was used to model the tensile tests, and the results of the simulations were evaluated. Axial and tangential tensile tests were performed on as-received and machined fuel cladding tube samples of both E110 and E110G Russian zirconium alloys at room temperature to compare their ultimate tensile strengths and the different sample preparation methods.

• Journal of the Korean Society for Precision Engineering
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• v.26 no.9
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• pp.53-57
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• 2009

There are technical requirements to manufacture large size functional parts with not only simple geometries like a flat or spherical surface but also sculptured geometries. In addition, the required machining accuracy for these parts is becoming more severe. In general, the form accuracy of machined parts is determined by the relative position between workpiece and tool during machining process. To improve machining accuracy the relative position errors should be maintained within the required accuracy. This study deals with the estimation and calibration of depth of cut using the AE signal in micro-machining. Also, this sensing technique can be applied to detect the initial contact between workpiece and tool.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.28 no.7
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• pp.842-849
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• 2004

The objective of this work is to study the improvement of etching characteristics in wet etching process. The etching characteristics such as etching factor were investigated under different etching conditions and compared with the spray characteristics. The spray characteristics of nozzle with different geometries such as swirler angle and swirl chamber aspect ratio were analyzed by using PDA system to predict the effect of the spray characteristics on the etching factor. The swirler angles were 49,5$^{\circ}$, 63$^{\circ}$ and 76.5$^{\circ}$. The swirl chamber aspect ratios were 1.2, 1.6 and 2.0. It was found that the etching factor was correlated with the spray characteristics and also the smaller swiller angle, the larger etching factor became.

• Bulletin of the Korean Chemical Society
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• v.18 no.1
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• pp.27-32
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• 1997

The geometries and energies of the isomers in alkyne complexes MCl(PH3)2(η2-C2H2), M=Rh and Ir, are theoretically investigated using ab initio methods at the Hartree-Fock and up to MP4 level of theory and relativistic effective core potentials for Rh and Ir metals. The optimized structures of Rh complexes, 1-3 at MP2/ECP1 level are in good agreement with the related experimental data. The binding energies of C2H2 to d8-metal fragments are computed to be ∼55 kcal/mol. The vinylidene complexes for Rh and Ir metals are calculated to be much lower in energy than the alkyne complexes. The alkyne-vinylidene rearrangement is possible to proceed exothermically through the intermediate hydrido-alkynyl complexes, 2 or 9. Detailed comparison is given about the geometries and relative energies on Rh and Ir isomers at the various level ab initio calculations with orbital analysis.

• Bulletin of the Korean Chemical Society
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• v.15 no.11
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• pp.996-1000
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• 1994

Ab initio calculations with various basis sets have been carried out to investigate the geometries and ring inversion barrier of $R_2TiC_3H_6\;and\;R_2TiS_3$, R=Cp and Cl. Optimized geometries of $R_2TiC_3H_6$ showed the four membered ring was planar on Cs symmetry. However, $R_2TiS_3$ complexes were optimized to be stable in the puckered form. The smallest Basis III with STO-3G on Cp ligands gave reasonable results for the calculations of metallocene. The energy barrier for the ring inversion of metallacyclosulfanes, $Cp_2TiS_3$ was computed to be 8.72 kcal/mol at MP2 level. For the Cl system, we reproduced the molecular structure and ring inversion energy with Basis V.

• Proceedings of the Korean Society of Propulsion Engineers Conference
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• 1995.11a
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• pp.69-83
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• 1995

A great number of experimental data indicating shock-induced separation(SIS) in internal or external supersonic flows were reviewed to make clear the mechanism of SIS and to present the criterion of turbulent boundary layer separation. The interesting conclusions were obtained for the considerably wide range of flow geometries that the incipient separation is almost independent of the flow geometries, and that it is relatively unaffected by changes in gas specific heat, and boundary layer Reynolds number, Furthermore, the pressure rise necessary to separate boundary layer in external flows was found to be applicable to SIS in overexpanded propulsion nozzles. This is due to the fact that the SIS phenomenon caused by the interaction between shock waves and turbulent boundary layers is processed through a supersonic deceleration. This is, the SIS in almost all of interacting flow fields is governed by the concept of free interaction, and criterion of SIS is only a Function of upstream Mach number.