• 한국CDE학회논문집
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• 제6권4호
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• pp.271-276
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• 2001

A geometric kernel is the library of core mathematical functions that defines and stores 3D shapes in response to users'commands. We developed a light geometric kernel suitable to develop CAD/CAM application systems. The kernel contains geometric objects, such as points, curves and surfaces and a minimal set of functions for each type but does not contain lots of modeling and handling functions that are useful to create and maintain complex shapes from an idea sketch. The kernel was developed on MS-Windows NT using C++ with STL(Standard Template Library) but it is compatible with UNIX environments. This paper describes the structure of the kernel including several components: base, math, point sequence curve, geometry, translators. The base kernel gives portability to applications and the math kernel contains basic arithmetic and their classes, such as vector and matrix. The geometry kernel contains points, parametric curves, and parametric surfaces. A neutral fie format and programming and document styles are also presented in this paper.

• Wind and Structures
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• 제5권5호
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• pp.441-462
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• 2002

This paper presents a practical numerical method to determine both the spatial and temporal distribution of driving rain on buildings. It is based on an existing numerical simulation technique and uses the building geometry and climatic data at the building site as input. The method is applied to determine the 3D spatial and temporal distribution of wind-driven rain on the facade a low-rise building of complex geometry. Distinct wetting patterns are found. The important causes giving rise to these particular patterns are identified : (1) sweeping of raindrops towards vertical building edges, (2) sweeping of raindrops towards top edges, (3) shelter effect by various roof overhang configurations. The comparison of the numerical results with full-scale measurements in both space and time for a number of on site recorded rain events shows the numerical method to yield accurate results.

• Nuclear Engineering and Technology
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• 제56권6호
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• pp.2404-2411
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• 2024

The GEOUNED code is specifically designed to convert CAD models, defined using the B-rep approach, into MC radiation transport models, defined using the CSG approach, and vice versa from MC to CAD. This code incorporates standard features commonly found in conversion tools, including decomposition, conversion, and automatic void generation. Additionally, it introduces innovative features, mainly in the automatic void generation part, which are described in this article. GEOUNED has demonstrated successful application in highly detailed 3D models used in fusion neutronics, which are known for their complex geometries, particularly those utilized in ITER. The article includes examples showcasing GEOUNED's performance in these challenging models, as well as custom applications that highlight its flexibility in addressing non-standard problems. The code is open-source and utilizes Open CASCADE as the geometry engine, with FreeCAD serving as the Python API.

• Bulletin of the Korean Chemical Society
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• 제35권7호
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• pp.2086-2092
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• 2014

Two novel coordination compounds $[Cu_2(pypya)_3(H_2O)_2]{\cdot}Cl{\cdot}(H_2O)_5$ (1) and $\{[Cd(pypya)(ta)_{1/2}]{\cdot}H_2O\}_n$ (2) (Hpypya=2-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)acetic acid, $H_2ta$=terephthalic acid) were synthesized and characterized by single X-ray diffraction. Structure determination reveals that complex 1 and complex 2 crystallize in the triclinic system, with the P-1 space group. The asymmetric unit of 1 contains two Cu(II) ions, and their coordination modes are different. These units of complex 1 are linked together via hydrogen bonds and ${\pi}-{\pi}$ interactions, and the 3D structure of complex 1 was formed. Complex 2, a mononuclear Cd(II) coordination compound, has a 2D structure which was constructed via coordination bonds. TGA and fluorescence spectra analysis of complex 1 and complex 2 have also been studied. In addition, the geometry parameters of complex 1 have been optimized with the B3LYP method of density functional theory (DFT) to explain its coordination behavior. The electronic properties of the complex 1 and ligand Hpypya have been investigated based on the nature bond orbital (NBO) analysis at the B3LYP level of theory. The result verifies that the synergistic effect have occurred in the compound.

• 소음진동
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• 제1권2호
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• pp.121-128
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• 1991

In order to use viscoelastic materials efficiently for noise and vibration control, or th qualify newly developed materials, knowledge of the Young' s modulus and loss factor is essemtial. These material properties, the so-called complex Young' s modulus, are frequently treated as dynamic charicteristics because of their dependence upon the frequency. Many techniques have been developed and verified for measuring complex Young' s modulus of viscoelastic materials. Among them, the impedance method is preferable in order to obtain the frequency information in detail. In this method, a cylindrical or prismatic specimen is excited into longitudinal harmonic vibration at one end, the other being fixed, and the resulting force is measured at the driving or fixed end. The amplitude ratio of the two signals and phase angle between them are then used to compute the material properties using various mathematical models. In this paper, the impedance method is investigated theoretically and experimentally. A way to determine the specimen geometry which is most appropriate for the identification of complex Young' s modulus using the lumped mass model is presented and discussed. Then experimental results supporting the theoretical predictions are presented.

• 한국결정학회지
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• 제12권4호
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• pp.222-226
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• 2001

$Ni(L)_4(NCS)_2$(1) (L=2-ethylimidazole)착물의 합성하고 단결정 구조를 규명하였다. 이 착물은 정방정계, 공간군 P4nc a=10.587(2), $c=12.927(3){\AA}$, $V=1448.9(4){\AA}$, Z=2로 결정화되었으며 676개의독립적인 회절반점에 대한 최종 신뢰도 인자 $R_1$ 및$wR_₂$값은 각각 0.0581 및 0.1675이었다. 이 착물의 결정 구조는 Ni(II) 금속 원자에 4개의 2-ethylimidazole리간드의 질소 원자가 xy 평면에 배위되고 있고. 2개의 isothiocyanate 리간드의 질소원자 z축 방향에서 트란스 형태뢰 배위되어 균일한 팔면체 구조의 단핵 착물을 형성한다.

• 한국자기공명학회논문지
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• 제13권2호
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• pp.143-153
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• 2009

Luteinizing Hormone Releasing Hormone (LHRH) is composed of 10 amino acids, and is best known as a neurotransmitter. Because of the 80% homology in animals, much more concerns have focused on the substances that have similar functions or can control LHRH. Ni, Cu-LHRH complexes were synthesized. The degree of complexation was monitored by $^1H,\;^{13}C$-NMR chemical shifts, and final products were identified by ESI-Mass spectrum. Solution-state structure determination of Ni-LHRH complex was accomplished by using NMR results and NMR-based distance geometry (DG). Interproton distances from nuclear Overhauser effect spectroscopy (NOESY) were utilized for the molecular structure determination. Results were compared with previous structures obtained from energy minimization and other spectroscopic methods. Structure obtained in this study has a cyclic conformation which is similar to that of energy minimized, and exhibits a specific a-helical turn with residue numbers (2~7) out of 10 amino acids. Comparison of chemical shifts and EPR studies of Ni, Cu-LHRH complexes exhibit that Ni-LHRH complex has same binding sites with the 4-coordination mode as in Zn-LHRH complex.

• 대한화학회지
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• 제63권1호
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• pp.29-36
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• 2019

A potentially tetradentate Schiff base ligand, 2-((2-((pyridin-2-ylmethylene)amino)ethyl)amino)ethan-1-ol (PMAE), and its cadmium(II) complex, [$Cd(PMAE)I_2$] (1), were prepared and characterized by elemental analysis, FT-IR, Raman, $^1H$ and $^{13}C$ NMR spectroscopies and single-crystal X-ray diffraction. In the crystal structure of 1, the cadmium atom has a slightly distorted square-pyramidal geometry and a $CdN_3I_2$ environment in which the PMAE acts as an $N_3$-donor. In the crystal packing of the complex, the alcohol and amine groups of the coordinated ligands participate in hydrogen bonding with iodide ions and form $R^2{_2}(14)$ and $R^2{_2}(8)$ hydrogen bond motifs, respectively. In addition to the hydrogen bonds, the crystal network is stabilized by ${\pi}-{\pi}$ stacking interactions between pyridine rings. The thermodynamic stability of the isolated ligand and its cadmium complex along with their charge distribution patterns were studied by DFT and NBO analysis.

• Bulletin of the Korean Chemical Society
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• 제31권11호
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• pp.3173-3179
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• 2010

New complex $[Mn(II)H_{1.5}L]_2[Mn(II)H_3L]_2(ClO_4)_5{\cdot}3H_2O$ (1), where $H_3L$ is tris {2-(4-imidazolyl)methyliminoethyl} amine (imtren), has been prepared by reacting manganese(II) perchlorate hexahydrate with the imtren ligand in methanol. X-ray crystallographic study revealed that the imtren ligand hexadentately binds to Mn(II) ion through the three Schiff-base imine N atoms and three imidazole N atoms with a distorted octahedral geometry, and the apical tertiary amine N atom of the ligand pseudo-coordinates to Mn(II), forming overall a pseudo-seven coordination environment. The hydrogen-bonds between imidazole and imidazolate of $[Mn(II)H_{1.5}L]^{0.5+}$ complex ions are extended to build a 2D puckered network with trigonal voids. $[Mn(II)H_3L]^{2+}$ complex ions constitutes another extended 2D puckered layer without hydrogen bonds. Two layers are wedged each other to constitute overall stack of the crystal. Peroxidase activity of complex 1 was examined by observing the oxidation of 2,2'-azinobis(3-ethylbenzothiazoline)-6-sulfonic acid (ABTS) with hydrogen peroxide in the presence of complex 1. Generation of $ABTS^{+{\cdot}}$ was observed by UV-vis and EPR spectroscopies, indicating that the complex 1, a fully-coordinated mononuclear Mn(II) complex with nitrogen-only ligand, has a heme-independent peroxidase activity.

• Bulletin of the Korean Chemical Society
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• 제18권11호
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• pp.1166-1172
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• 1997

[FeⅢ(BLPA)DBC]BPh4, a new functional model for the catechol dioxygenases, has been synthesized, where BLPA is bis((6-methyl-2-pyridyl)methyl)(2-pyridylmethyl)amine and DBC is 3,5-di-tert-butylcatecholate dianion. The BLPA complex has a structural feature that iron center has a six-coordinate geometry with N4O2 donor set. It exhibits EPR signals at g=5.5 and 8.0 which are typical values for the high-spin FeⅢ (S=5/2) complex with axial symmetry. The BLPA complex reacts with O2 within a few hours to afford intradiol cleavage (75%) and extradiol cleavage (15%) products which is very unique result of all [Fe(L)DBC] complexes studied. The iron-catecholate interaction of BLPA complex is significantly stronger, resulting in the enhanced covalency of the metal-catecholate bonds and low energy catecholate to FeⅢ charge transfer bands at 583 and 962 nm in CH3CN. The enhanced covalency is also reflected by the isotropic shifts exhibited by the DBC protons, which indicate increased semiquinone character. The greater semiquinone character in the BLPA complex correlates well with its high reactivity towards O2. Kinetic studies of the reaction of the BLPA complex with 1 atm O2 in CH3OH and CH2Cl2 under pseudo-first order conditions show that the BLPA complex reacts with O2 much slower than the TPA complex, where TPA is tris(2-pyridylmethyl)amine. It is presumably due to the steric effect of the methyl substituent on the pyridine ring. Nevertheless, both the high specificity and the fast kinetics can be rationalized on the basis of its low energy catecholate to FeⅢ charge transfer bands and large isotropic NMR shifts for the BLPA protons. These results provide insight into the nature of the oxygenation mechanism of the catechol dioxygenases.