• 한국우주과학회:학술대회논문집(한국우주과학회보)
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• 한국우주과학회 2003년도 한국우주과학회보 제12권2호
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• pp.26-26
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• 2003

During fabrication process for the large space optical surfaces, the traditional bound abrasive grinding with bronze bond cupped diamond wheel tools leaves the machine marks and the subsurface damage to be removed by subsequent loose abrasive lapping. We explored a new grinding technique for efficient quantitative control of precision CNC grinding for space optics materials such as Zerodur. The facility used is a NANOFORM-600 diamond turning machine with a custom grinding module and a range of resin bond diamond tools. The machining parameters such as grit number, tool rotation speed, work-piece rotation speed, depth of cut and feed rate were altered while grinding the work-piece surfaces of 20-100 mm in diameter. The input grinding variables and the resulting surface quality data were used to build grinding prediction models using empirical and multi-variable regression analysis methods. The effectiveness of the grinding prediction model was then examined by running a series of precision CNC grinding operation with a set of controlled input variables and predicted output surface quality indicators. The experiment details, the results and implications are presented.

• Geomechanics and Engineering
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• 제22권1호
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• pp.97-108
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• 2020

The time-consuming and less objectivity are the main problems of conventional micromechanical parameters calibration method of Particle Flow Code simulations. Thus this study aims to address these two limitation of the conventional "trial-and-error" method. A new calibration method for the linear parallel bond model (CM-LPBM) is proposed. First, numerical simulations are conducted based on the results of the uniaxial compression tests on limestone. The macroscopic response of the numerical model agrees well with the results of the uniaxial compression tests. To reduce the number of the independent micromechanical parameters, numerical simulations are then carried out. Based on the results of the orthogonal experiments and the multi-factor variance analysis, main micromechanical parameters affecting the macro parameters of rocks are proposed. The macro-micro parameter functions are ultimately established using multiple linear regression, and the iteration correction formulas of the micromechanical parameters are obtained. To further verify the validity of the proposed method, a case study is carried out. The error between the macro mechanical response and the numerical results is less than 5%. Hence the calibration method, i.e., the CM-LPBM, is reliable for obtaining the micromechanical parameters quickly and accurately, providing reference for the calibration of micromechanical parameters.

• Bulletin of the Korean Chemical Society
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• 제28권3호
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• pp.379-385
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• 2007

Receptor-oriented pharmacophore-based in silico screening is a powerful tool for rapidly screening large number of compounds for interactions with a given protein. Inhibition of the enzyme catechol-Omethyltransferase (COMT) offers a novel possibility for treating Parkinson's disease. Bisubstrate inhibitors of COMT containing the adenine of S-adenosylmethionine (SAM) and a catechol moiety are a new class of potent and selective inhibitor. In the present study, we used receptor-oriented pharmacophore-based in silico screening to examine the interactions between the active site of human COMT and bisubstrate inhibitors. We generated 20 pharmacophore maps, of which 4 maps reproduced the docking model of hCOMT and a bisubstrate inhibitor. Only one of these four, pharmacophore map I, effectively described the common features of a series of bisubstrate inhibitors. Pharmacophore map I consisted of one hydrogen bond acceptor (to Mg2+), three hydrogen bond donors (to Glu199, Glu90, and Gln120), and one hydrophobic feature (an active site region surrounded by several aromatic and hydrophobic residues). This map represented the most essential pharmacophore for explaining interactions between hCOMT and a bisubstrate inhibitor. These results revealed a pharmacophore that should help in the development of new drugs for treating Parkinson's disease.

• 대한화학회지
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• 제47권2호
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• pp.96-103
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• 2003

피리딘-물 착화합물을 포함한 아미노 치환 피리딘-물 착화합물의 수소결합 상호작용에너지를 조사하기 위하여 Density Functional Theory(DFT) 계산을 수행하였다. 아울러 피리딘 및 아미노 치환 피리딘 분자들의 몇가지 평형구조의 성질을 B3LYP/aug-cc-pVDZ 수준에서 구하였다. 그 결과 피리딘의 아미노 치환은 피리딘의 양성자 친화도를 증가시키고 수소결합을 안정화시킴을 알았다. 물과의 착화합물 형성에 따른 안정화 정도는 아미노기의 수와 치환 위치에 따라 변하였다.

• Bulletin of the Korean Chemical Society
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• 제30권4호
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• pp.837-845
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• 2009

We have performed DFT calculations to investigate the conformational characteristics and hydrogen bonds of the calix[6]arene (1) and p-tert-butylcalix[6]arene (2). The structures of various conformers of 1 were optimized by using the B3LYP/6-31G(d,p) and /6-31+G(d,p) methods followed by single point calculation of MPW1PW91/ 6-31G(d,p). The relative stability of the conformers of 1 is in the following order: cone (pinched: most stable) > partial-cone > cone (winged) $\sim$ 1,2-alternate $\sim$ 1,2,3-alternate > 1,4-alternate > 1,3-alternate > 1,3,5-alternate. The structures of different conformers of 2 were optimized by using the B3LYP/6-31G(d,p) method followed by single point calculation of MPW1PW91/6-31G(d,p). The relative stability of the conformers of 2 is in the following order: cone (pinched) > 1,2-alternate > cone (winged) > 1,4-alternate $\sim$ partial-cone > 1,2,3-alternate > 1,3,5alternate > 1,3-alternate. One of the important factors affecting the relative stabilities of the various conformers of the 1 and 2 is the number and strength of the intramolecular hydrogen bonds.

• 한국건설관리학회:학술대회논문집
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• 한국건설관리학회 2007년도 정기학술발표대회 논문집
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• pp.987-990
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• 2007

성능보증(warranty)계약제도는 아스팔트 포장공사에서 유럽 여러 국가들이 오랫동안 시행해오던 제도로서 미국에서도 유럽에서 시행되고 있는 이 제도 도입을 위한 기대효과 검증작업이 진행되면서 빠른 속도로 적용공사의 수가 증가하고 있다. 또한 일본의 경우, 일본 특성에 맞는 성능계약제도를 정착시켜 시행하고 있다. 본 연구에서는 유럽 여러 국가들과 미국, 일본의 도로포장 성능계약제도 시행현황을 조사하였고 그 장단점을 분석하였다. 그리고 향후 국내 성능계약제도 도입방향을 제시하였다. 본 연구의 주요 결론으로 국내에 성능보증계약제도를 도입하기 위한 성능보증서 제도 및 성능보증기관 제도 수립, 발주방식 정립 등의 필요성을 제시하였다.

• Bulletin of the Korean Chemical Society
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• 제20권10호
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• pp.1177-1180
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• 1999

The ab initio SCF MO and density functional theory (DFT) studies are carried out on the electrophilic (1a) and electron transfer (1b) addition reactions to the vinyl double bond of aryl vinyl sulfides and ethers. In the electrophilic addition processes, a double bond shift from C3 = C4 to X = C3 occurs with occupation number (1.97) close to the normal two. Due to this shift direct conjugation between the cationic center, X = S or O, and the para electron-donor substituent becomes impossible so that the reaction energies (or log K) are correlated with σ rather than σ+. By contrast, radical cation formation leads to delocalization of the SOMO, a lone-pair πorbital on X, with four major resonance structures in which cationic charge as well as spin density is delocalized over C4 , X and C7 atoms. As a result, partial πbonds are formed over C1 -X and C3 - C4 with occupation numbers (0.82) lower than one. In two of the cannonical structures, III(Ⅹ) and III(X+), direct conjugation between the cationic center, X, and the para substituent is achieved so that a better correlation with σ+ rather than σis obtained. The SCF MO energies at the HF/3-21G* and HF/6-31G* levels lead to very much inferior Hammett correlations in the σ/ σ+ diagnostic criterion. In contrast, the ρvalues evaluated with the DFT energies can give reliable diagnostic distinction between the two addition mechanisms.

• Bulletin of the Korean Chemical Society
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• 제21권7호
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• pp.679-684
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• 2000

The Sr2Co0.5Nb(Ta)0.5O4 and Sr3CoNb(Ta)O7 compounds, both with Ruddlesden-Popper structures, have been synthesized by the ceramic method at $1150^{\circ}C$ under atmospheric pressure. The crystallographic structure of the compounds was assigned to the tetr agonal system with space group 14/mmm by X-ray diffraction(XRD) Rietveld refinement. The reduced lattice volume and lattice parameters increased as the Ta with 5d substitutes for the Nb with 4d in the compounds. The Co/Nb(Ta)O bond length has been determined by X-ray absorption spectroscopic(EXAFS/XANES) analysis and the XRD refinement. The CoO6,octahedra were tetragonally distorted by elongation of Co-O bond along the c-axis. The magnetic measurement shows the compounds Sr2Co0.5Nb(Ta)0.5O4 and Sr3CoNb(Ta)O7 have paramagnetic properties and the Co ions with intermediate spin sates between high and low spins in D4h symmetry. All the compounds showed semiconducting behavior whose electrical conductivity increased with temperature up to 1000 K. The electrical conductiviy increased and the activation energy for the conduction decreased as the number of perovskite layers increased in the compounds with chemical formula An+1BnO3n+1.

• Current Optics and Photonics
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• 제6권3호
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• pp.337-343
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• 2022

Microfluidic chips are new devices that can manipulate liquids at the micrometer level, and terahertz (THz) time-domain spectroscopy has good applicability in biochemical detection. The combination of these two technologies can shorten the distance between sample and THz wave, reduce THz wave absorption by water, and more effectively analyze the kinetics of biochemical reactions in aqueous solutions. This study investigates the effects of different external magnetic field intensities on the THz transmission characteristics of deionized water, CuSO₄, CuCl₂, (CH₃COO)₂Cu, Na₂SO₄, NaCl, and CH₃COONa; the THz spectral intensity of the sample solutions decrease with increasing intensity of the applied magnetic field. Analysis shows that the magnetic field leads to a change in the dipole moment of water molecules in water and electrolyte solutions, which enhances not only the hydrogen-bond networking ability of water but also the hydration around ions in electrolyte solutions, increasing the number of hydrogen bonds. Increasing the intensity of this magnetic field further promotes the hydrogen-bond association between water molecules, weakening the THz transmission intensity of the solution.

• Geomechanics and Engineering
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• 제34권3호
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• pp.285-301
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• 2023

During the construction of E75 highway through Grdelica gorge in Serbia, a major failure occurred in the zone of reinforced rock slope. Excavation was performed in highly anisotropic Paleozoic schist rock formation. The reinforcement consisted of the two rows of micropile wall with pre-stressed anchors. Forces in anchors were monitored with load cells while benchmarks were installed for superficial displacement measurements. The aim of the study is to investigate possible causes of instability considering different probability distributions of the strength of discontinuities and anchor bond strength by applying different optimization techniques for finding the critical failure surface. Even though the deterministic safety factor value is close to unity, the probability of failure is governed by variability of shear strength of anisotropic planes and optimization method used for locating the critical sliding surface. The Cuckoo search technique produces higher failure probabilities compared to the others. Depending on the assigned statistical distribution of input parameters, various performance functions of the factor of safety are obtained. The probability of failure is insensitive to the variation of bond strength. Different sampling techniques should yield similar results considering that the sufficient number of safety factor evaluations is chosen to achieve converged solution.