• Environmental Analysis Health and Toxicology
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• 제14권1_2호
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• pp.65-73
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• 1999

Dioxins refer to a family of chemicals comprising 75 polychlorinated dibenzo-p-dioxin (PCDD) and 135 polychlorinated dibenzo-p-furan (PCDF) congeners, which may cause skin disorder, human immune system disruption, birth defects, severe hormonal imbalance, and cancer. The effects of exposure of dioxin-like compounds such as PCBs are mediated by binding to the aryl hydrocarbon receptor (AHR), which is a ligand-activated transcription factor. To grasp physicochemical factors affecting human toxicity of dioxins, six geometrical and topological indices, eleven thermodynamic variables, and quantum mechanical descriptors including ESP (electrostatic potential) were analyzed using QSAR and semi-empirical AM1 method. Planar dioxins with high lipophilicity and large surface tension show the probability that negative electrostatic potential in the lateral oxygen may make hydrogen bonding with DNA bases to be a carcinogen.

• 한국전기화학회:학술대회논문집
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• 한국전기화학회 2005년도 수소연료전지공동심포지움 2005논문집
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• pp.329-334
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• 2005

In order to find out rational design and synthetic strategies toward efficient hydrogen storage materials, we performed quantum mechanical calculations on a series of the Metal-Organic Frameworks (MOFs) containing functionalized organic linkers. Based on the shape of frontier orbitals and the electrostatic potential map of various MOFs from density functional theory calculations, it was found that the delocalization of electron and asymmetric polarization of the organic linker play an important role in the hydrogen storage capacity of Metal-Organic Frameworks. The prediction of the modeling study could be supported by the hydrogen adsorption experiments using MOF-5 and amine substituted MOF-5, which showed more enhanced hydrogen storage capacity of amine substituted MOF-5 compared with that of MOF-5.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2004년도 추계학술대회
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• pp.1236-1240
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• 2004

Thermal vacuum test for satellites should be performed before launch to verify the feasibility of satellites' operation in a harsh space environment which is represented as an extremely cold temperature and vacuum condition. A large space simulator(${\Phi}8m{\times}L10m$) has been demanded to accomplish the thermal vacuum test for the huge satellites designed in compliance with the national space program of Korea. In this paper, the design and calculation of thermal shroud which is the core part of large space simulator were discussed. The characteristics of the large space simulator being constructed at Korea Aerospace Research Institute(KARI) were depicted.

• 비파괴검사학회지
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• 제26권6호
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• pp.417-426
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• 2006

A Digital X-ray imaging system using Compton backscattering has been developed to obtain a cross-sectional profile and mass loss of corroded lap-splices of aging aircraft from density variation. A slit-type camera was designed to focus on a small scattering volume inside the material, from which the backscattered photons are collected by a collimated scintillator detector for interpretation of material characteristics. The cross section of the lap-joint is scanned by moving the scattering volume through the thickness direction of the specimen. The mass loss of each layer has been estimated from a Compton backscatter A-scan to obtain the thickness of each layer including the aluminum sheet, the corrosion layer and the sealant. Quantitative information such as location and width of planar corrosion in the lap splices of fuselages is obtained by deconvolution using a nonlinear least-square error minimization method(BFGS method): A simple reconstruction model is also introduced to overcome distortion of the Compton backscatter data due to attenuation effects attributed to beam hardening and quantum noise.

• 한국원자력학회:학술대회논문집
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• 한국원자력학회 2004년도 추계학술발표회 발표논문집
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• pp.867-868
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• 2004

The maximum width of HAZ of SA508치.3 steel produced by overlay RPV cladding was approximately 10 mm and it was composed of variety of microstructures with various grain size and precipitates. In addition, along the weld fusion line there formed a heavy carbide precipitation zone in the width of $20{\sim}30\;{\mu}m$. 2. As the specimen sampling position approached to the weld fusion line, the increase in yield and tensile strength was approximately 90 and 40 MPa, respectively. Meanwhile, the plastic fracture strain reduced from 14 to 8 percent. 3. The lowest SP energy and the highest ductile to brittle transition temperature in the HAZ were observed at the coarse- and fine-grained HAZ.

• 한국의상디자인학회지
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• 제3권1호
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• pp.15-31
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• 2001

Textile fabrication affected by consumer and selected by fashion designer. The textile fabrication has been made not only by introducing the newly developed fiber but also by modifying the existing textile materials to impart sensibility to them. Consumers choose but to their sensibility of textile material and fashion trend. On purpose in this research is find out have influence on textile image. Wool fabrics have been in use from early age in northern Europe. Recognition of the role of the morphological structure, surface properties, chemical composition, acid-base characteristics in the chemical treatment of wool led to quantum advances in the fields of setting, shrink-resisting, chemical modification, and internal fiber cross-linking. Mechanical finishing to develop the handle, drape, and surface characteristics of the fabric is at least as important as chemical or wet finishing. Result showed that to have variety sensibility and trend theme in wool fabrics are tweed, venetian, serge, gabardine and melton.

• 대한화학회지
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• 제19권4호
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• pp.213-217
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• 1975

N,N-디에틸-m-톨루아미드 분자는 malaria 모기에 대한 방충제로서의 효력이 있지만 메틸기가 오르토나 파라 위치에 있는 이성질체들은 그러한 효능이 없다. 반 실험적 양자역학 이론인 확장 Huckel 이론을 사용하여 이들 분자들의 형태를 계산하고 상기의 차이점을 이론적으로 설명하고 실험결과와 비교하였다.

• 대한화학회지
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• 제3권1호
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• pp.3-8
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• 1954

Fowler obtained thermodynamic quantities assuming the theory which could be derived by representing the system with microcanonical ensemble, in order to introduce the temperature T of the system proper, he considered the combined systems which are composed of the system proper and another arbitrary system that is in thermal contact with the former, and represented the combined system by a microcanonical ensemble, here, he used the steepest descent method in his calculation. This Fowler's treatment is not only unsatisfactory at the point of theoretical view but also he could not make the formulation of free energy of Helmholtz's so that this formular was forced to be assumed. From the point of Quantum Statistical Mechanical view, the materially closed system which is in an equilibrium state with the temperature T is best represented by canonical ensemble. At the actual derivation of the distribution law and thermodynamic quantities, however, in order to avoid the difficulty of calculation Tolman proceeded his calculation either representing the system proper by the grand-canonical ensemble or adding a certain limitation.

• Bulletin of the Korean Chemical Society
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• 제26권4호
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• pp.585-588
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• 2005

Bipyridine and its derivatives have been widely used as the ligands in transition metal complexes. The proton affinities of pyridine derivatives were calculated using an ab initio quantum mechanical method (B3LYP with various double zeta and triple zeta basis sets) in combination with the Poisson-Boltzmann continuum solvation model. Van der Waals radii of the atoms in the heterocyclic rings for the solvation energy calculation were set to values determined to reproduce the $pK_a$ values of guanine and oxoguanine derivatives and that of chlorine was optimized to reproduce the experimental values of relating compounds. The $pK_a$ values for the heterocyclic ring compounds were in agreement with the experimental values with a mean unsigned error of 0.45 $pK_a$ units.

• 대한화학회지
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• 제30권2호
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• pp.248-258
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• 1986

치환 Oxiranes의 C-C결합 절단에 의한 알켄의 고리첨가 반응의 반응성을 규명하기 위하여 치환기 -CN, $-OCH_3,\;-SCH_3$에 대하여 (1) 치환기가 C-C고리열림 반응에 어떤 영향을 미치고 있는지 (2)치환기가 전이상태와 중간체의 구조에 어떤 영향을 미치고 있는지 (3)carbonyl yildes의 이성화장벽에 어떤 기여를 하고 있는지 (4)고리첨가 반응의 반응성에 치환기가 어떤 효과를 미치는지를 MNDO-SCF-MO법 계산에 의하여 연구하였다. 본 연구에서는 모든 분자의 기하학적 구조를 optimize하였으며 반응경로, 전이상태, 중간체의 계산을 실시하여 반응성과 치환기 효과를 논하였다.