• 대한화학회지
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• 제23권2호
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• pp.59-64
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• 1979

팔면체 $[M(II)Cl_2N_2O_2]$, 사각형 및 사면체 $[Pd(II)X_2Y_2]$형태 착물의 쌍극자모멘트를 근사분자궤도함수를 사용하여 계산하였다. 이들 착물에 대하여 계산한 쌍극자모멘트의 값은 실험치와 비교적 잘 일치하였다. 계산한 쌍극자 모멘트를 기초로 하여 이들 착물에 대한 가능한 구조를 고찰하였다.

• Journal of the Korean Society for Industrial and Applied Mathematics
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• 제15권1호
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• pp.57-65
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• 2011

In this paper, a good quality mesh generation for the finite element method is investigated for artificial hip joint simulations. In general, bad meshes with a large aspect ratio or mixed elements can give rise to excessively long computational running times and extremely high errors. Typically, hexahedral elements outperform tetrahedral elements during three-dimensional contact analysis using the finite element method. Therefore, it is essential to mesh biologic structures with hexahedral elements. Four meshing schemes for the finite element analysis of an artificial hip joint are presented and compared: (1) tetrahedral elements, (2) wedge and hexahedral elements, (3) open cubic box hexahedral elements, and (4) proposed hexahedral elements. The proposed meshing scheme is to partition a part before seeding so that we have a high quality three-dimensional mesh which consists of only hexahedral elements. The von Mises stress distributions were obtained and analyzed. We also performed mesh refinement convergence tests for all four cases.

• Bulletin of the Korean Chemical Society
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• 제25권2호
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• pp.203-206
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• 2004

The kinetics of reactions between Z-aryl thiophene-2-carbodithioates and X-pyridines in acetonitrile at 60.0 $^{\circ}C$ have been investigated. The Bronsted plots obtained for the pyridinolysis of aryl thiophene-2-carbodithioates are curved, with the center of curvature at $pK_a$ ~ 5.2 ($pK_a^{\circ}$). The Bronsted plots for these nucleophilic reactions show a change in slope from a large ( ${\beta}_X{\cong}$0.78-0.87) to a small ( ${\beta}_X{\cong}$0.33-0.35) value, which can be attributed to a change in the rate-determining step from breakdown to formation of a zwitterionic tetrahedral intermediate in the reaction path as the basicity of the pyridine nucleophile increases. A clear-cut change in the crossinteraction constants, ${\rho}_{XZ}$, from +0.92 to -0.23 supports the proposed mechanistic change. The breakpoint at $pK_a$ = 5.2 for R = thiophene ring in the present work is in agreement with those for the pyridinolysis of R = Me and 2-furyl, and attests to the insignificant effects of acyl group, R, on the breakpoint.

• Bulletin of the Korean Chemical Society
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• 제25권7호
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• pp.1041-1045
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• 2004

Kinetic studies of the pyridinolysis $(XC_5H_4N)$ of aryl dithiomethylacetates $(CH_3CH_2C(=S)SC_6H_4Z,\;1)$ are carried out in acetonitrile at $60.0^{\circ}C$. A biphasic Bronsted plot is obtained with a change in slope from a large $({\beta}X\;{\cong}\;0.8)$ to a small $({\beta}X\;{\cong}\;0.2)$ value at $pK_a^{\circ}$ = 5.2, which is attributed to a change in the rate limiting step from breakdown to formation of a zwitterionic tetrahedral intermediate, $T^{\pm}$, in reaction path as the basicity of the pyridine nucleophile increases. This mechanism is supported by the change of the cross-interaction constant ${\rho}xz$ from a large positive ( ${\rho}xz$ = +1.36) for the weakly basic pyridines to a small negative ( ${\rho}_xz$ = -0.22) value for the strongly basic pyridines. The magnitudes of ${\rho}z$ and activation parameters are also consistent with the proposed mechanism.

• International Journal of Aeronautical and Space Sciences
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• 제18권2호
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• pp.279-289
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• 2017

In this study, a series of conjugate heat transfer (CHT) analyses are conducted for a stage of a fully cooled high-pressure turbine (HPT) at elevated levels of free stream turbulence (Tu = 5% and 25.7%). The goal of the analyses is to investigate the influence of high turbulence intensity on the fluid-thermal characteristics of a nozzle guide vane (NGV). The turbine inlet temperature is defined by considering a typical radial temperature distribution factor (RTDF). The Unsteady Reynolds Average Navier-Stokes (URANS) CHT simulations are carried out using CFX 15.0, a commercial CFD package. The presented CFD modeling approach for high turbulence intensity is verified with the experimental data from two types of NASA C3X NGVs with films. The computation grid is generated for both the fluid and solid domains. The fluid domain grid is created using a tetrahedral grid system with prism layers because of its complex geometry, and the solid domain grid is composed of only tetrahedral elements. The analytical results are compared to understand the effect of turbulence on flow characteristics and metal temperature distributions. The results obtained in this study provide useful insights on the effects of high free stream turbulence and unsteadiness. The results also lead to the proposal of meaningful turbine design guidelines.

• Bulletin of the Korean Chemical Society
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• 제29권10호
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• pp.1920-1926
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• 2008

We investigated the C-H bond activation mechanism of aldimine by the [RhCl$(PPH_3)_3$] model catalyst using DFT B3LYP//SBKJC/6-31G*/6-31G on GAMESS. Due to their potential utility in organic synthesis, C-H bond activation is one of the most active research fields in organic and organometallic chemistry. C-H bond activation by a transition metal catalyst can be classified into two types of mechanisms: direct C-H bond cleavage by the metal catalyst or a multi-step mechanism via a tetrahedral transition state. There are three structural isomers of [RhCl$(PH_3)_2$] coordinated aldimine that differ in the position of chloride with respect to the molecular plane. By comparing activation energies of the overall reaction pathways that the three isomeric structures follow in each mechanism, we found that the C-H bond activation of aldimine by the [RhCl$(PH_3)_3$] catalyst occurs through the tetrahedral intermediate.

• 대한화학회지
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• 제22권5호
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• pp.295-303
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• 1978

정팔면체[Co(III)-$O_3N_3$], 정사면체[M(II)-$O_2N_2$] 및 정사각형형[M(II)-$O_2N_2$]형태 착물의 쌍극자모멘트를 중심이온의 valence basis sets와 리간드의 single basis 궤도함수($2p_z$)를 사용하여 spherical harmonics의 전개방법에 의하여 계산하였다. 이들 착물에 대하여 계산한 쌍극자모멘트의 값이 실험치와 일치하였다.

• 한국재료학회지
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• 제25권12호
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• pp.713-718
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• 2015

A new method is proposed for the calculation of the unrelaxed surface energy of spinel ferrite. The surface energy calculation consists of (1) setting the central and computational domains in the semi-infinite real lattice, having a specific surface, and having an infinite real lattice; (2) calculation of the lattice energies produced by the associated portion of each ion in the relative domain; and (3) dividing the difference between the semi-infinite lattice energy and the infinite lattice energy on the exposed surface area in the central domain. The surface energy was found to converge with a slight expansion of the domain in the real lattice. This method is superior to any other so far reported due to its simple concept and reduced computing burden. The unrelaxed surface energies of the (100), (110), and (111) of $ZnFe_2O_4$ and $Fe_3O_4$ were evaluated by using in the semi-infinite real lattices containing only one surface. For the normal spinel $ZnFe_2O_4$, the(100), which consisted of tetrahedral coordinated $Zn^{2+}$ was electrostatically the most stable surface. But, for the inverses pinel $Fe_3O_4$, the(111), which consisted of tetrahedral coordinated $Fe^{3+}$ and octahedral coordinated $Fe^{2+}$ was electrostatically the most stable surface.

• 한국세라믹학회지
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• 제55권4호
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• pp.352-357
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• 2018

The slip casting process is widely used to make green bodies from ceramic slips into dense compacts with homogeneous microstructure. However, stress may be generated inside the green body during drying, and can lead to cracking and bending during sintering. When starting from the spherical powders with mono-size distribution to make the close packed body, interstitial voids on octahedral and tetrahedral sites are formed. In this research, experiments were carried out with powders of three size types (host powder (H), octahedral void filling powder (O) and tetrahedral void filling powder (T)) controlled for average particle size by milling from two commercial alumina powders. Slips were prepared using three different powder batches from H only, H+O or H+O+T mixed powders. After manufacturing green compacts by solid-casting, compacts were dried at constant temperature and humidity and sintered at $1650^{\circ}C$. Alumina samples fabricated from the multi-sized powder mixture had improved compacted and sintered densities.

• 한국CDE학회논문집
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• 제12권4호
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• pp.255-262
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• 2007

In the finite element analysis of forming process, objects are described with a finite number of elements and nodes and the approximated solutions can be obtained by the variational principle. One of the shortcomings of a finite element analysis is that the structure of mesh has become inefficient and unusable because discretization error increases as deformation proceeds due to severe distortion of elements. If the state of current mesh satisfies a certain remeshing criterion, analysis is stopped instantly and resumed with a reconstructed mesh. In the study, a new remeshing algorithm using tetrahedral elements has been developed, which is adapted to the desired mesh density. In order to reduce the discretization error, desired mesh sizes in each lesion of the workpiece are calculated using the Zinkiewicz and Zhu's a-posteriori error estimation scheme. The pre-constructed mesh is constructed based on the modified point insertion technique which is adapted to the density function. The object domain is divided into uniformly-sized sub-domains and the numbers of nodes in each sub-domain are redistributed, respectively. After finishing the redistribution process of nodes, a tetrahedral mesh is reconstructed with the redistributed nodes, which is adapted to the density map and resulting in good mesh quality. A goodness and adaptability of the constructed mesh is verified with a testing measure. The proposed remeshing technique is applied to the finite element analyses of forging processes.