• Bulletin of the Korean Chemical Society
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• v.18 no.8
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• pp.880-886
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• 1997

Ab initio calculations were carried out on the gas phase acid-catalyzed hydrolysis reactions of sulfinamide using the 3-21G* basis sets. Single point calculations were also performed at the MP2/6-31G* level. The first step in the acid-catalyzed hydrolysis of N-methylmethanesulfinamide, Ⅰ, involves protonation. The most favorable form is the O-protonated one, Ⅱ, which is then transformed into a sulfurane intermediate, Ⅲ, by addition of a water molecule. The reaction proceeds further by an intramolecular proton transfer from O to N (TS2), which is followed by N-S bond cleavage (TS3) leading to the final products. The rate determining step is the N-S bond cleavage (TS3) at the RHF/3-21G* level, whereas it becomes indeterminable at the MP2/6-31G*//3-21G* level of theory. However, the substituent effect studies with N-protonated N-arylmethanesulfinamide, ⅩⅢ, at the MP2/6-31G*//3-21G* level support the N-S bond breaking step as rate limiting.

• Bulletin of the Korean Chemical Society
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• v.19 no.12
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• pp.1326-1333
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• 1998

The study of coupled relaxation for methyl spin system in 2,6-dichlorotoluene was performed on the basis of the magnetization mode formalism. Using five initial perturbing pulse sequences, eight experimntal data sets were obtained, which were fitted with theoretical expressions with nine spectral density parameters. The same experiment was carried out at both 50.3 MHz and 125.6 MHz in carbon frequency. The measured spectral densities at both fields are similar in the exception of that related with carbon random field term. Furthermore, from the dipolar spectral density, the physical values may be extracted depending on the model of molecular reorientation. For example, it was assumed that the molecular framework undergoes asymmetric diffusive rotational process and methyl group reorients by either diffusive rotation about its symmetry axis or jump among internal rotational potential minima.

• Cross-Cultural Studies
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• v.23
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• pp.321-349
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• 2011

The purpose of this study is to examine slangs used in contemporary Russian. In any kind of social group, there are special jargons used to satisfy special needs of verbal communication and express individual affiliation compared with neighboring parties, apart from standard languages popularized in each society. Some of these jargons belong to a category of common usual language, while others are temporarily popularized but disappear. It is undeniable that these languages are a product of our social language phenomena in addition to the presence of standard language. Thus, it is very essential to investigate and understand these linguistic phenomena as well as standard languages. In this study, Chapter 1 examines the definition of slang as one of most important topic with a view to achieve desired goals hereof. Next, Chapter 2 sets the scope of subjects for this study. Chapter 3 subdivides subjects into each group by topic for analysis within the scope as set in the previous chapter. This analysis gives a basis on which we can understand linguistic phenomena and identify any psychological conditions of people who use languages. This study comes to its conclusions with summary of findings from data collection and analysis.

• Bulletin of the Korean Chemical Society
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• v.20 no.3
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• pp.345-351
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• 1999

The structures, the energetics, and the spectra of K+(H2O)3 have been studied at HF and MP2 levels with the basis set of triple-zeta plus two sets of polarization functions (TZ2P) for water molecules. Two structures considered are 3+0 (D3), and 2+1 (C2v). The 2+1 (C2v) has two hydrogen bonds between the primary hydration and the secondary hydration shell water molecules. They have similar binding energy and enthalpy. The most stable conformation of K+(H2O)3 is entropy driven as shown in Na+(H2O)5 and in Na+(H2O)6 cases. The 3+0 (D3) conformation is the most stable at 298 K and at 1 atm, based on Gibbs free energy changes (ΔGr). The thermal contributions to the enthalpy and the Gibbs free energy are corrected for the low frequency modes. The corrected ΔGr is in good agreement with the experimental value. Vibrational frequencies of two conformations are revealed as their characteristics.

• Nuclear Engineering and Technology
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• v.53 no.3
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• pp.866-878
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• 2021

Procedures play a key role in ensuring safe operation at nuclear power plants (NPPs). Development and maintenance of a large number of procedures reflecting the best knowledge available in all relevant areas is a complex job. This paper introduces a newly developed methodology and the implemented software, called iExtractor, for the extraction of syntactic and semantic information from NPP procedures utilizing natural language processing (NLP)-based technologies. The steps of the iExtractor integrated with sets of rules and an ontology for NPPs are described in detail with examples. Case study results of the iExtractor applied to selected procedures of a U.S. commercial NPP are also introduced. It is shown that the iExtractor can provide overall comprehension of the analyzed procedures and indicate parts of procedures that need improvement. The rich information extracted from procedures could be further utilized as a basis for their enhanced management.

• Proceedings of the Korean Nuclear Society Conference
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• 1996.05d
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• pp.425-431
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• 1996

KT-2 poloidal-field (PF) system is designed to cope the up-down symmetric double-null (DN) and asymmetric single-null (SN) discharges with typical plasma parameters, in which three sets of "design-basis" scenarios - the ohmic heating (OH), the 5MW and the high bootstrap (HIBS) baseline modes - are applied. The power and energy demand for each cases are also deduced. The peak power and the maximum energy requirements for the KT-2 magnet system, incorporating the PF and the toroidal-field (TF) coils, are proven to be 123MW and 1601MJ, respectively when it is driven in DN configuration. The KT-2 PF system is capable of achieving the machine mission of creating a 500kA heated plasma with a current flattop of $\geq$20 seconds.

• Bulletin of the Korean Chemical Society
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• v.34 no.7
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• pp.1972-1984
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• 2013

Microtubules play an important role in intracellular transport, mobility, and particularly mitosis. Paclitaxel (Taxol$^{TM}$) and paclitaxel-like compounds have been shown to be anti-tumor agents useful for various human tumors. Paclitaxel-like compounds operate by stabilizing microtubules through interface binding at the interface between two ${\beta}$-tubulin monomers in adjacent protofilaments. In this paper we present the elucidation of the structural features of paclitaxel and paclitaxel-like compounds (e.g., epothilones) with microtubule stabilizing activities, and relate their activities to spatial and chemical features of the molecules. CATALYST program was used to generate three-dimensional quantitative structure activity relationships (3D-QSARs) resulting in 3D pharmacophore models of epothilone- and paclitaxel-derivatives. Pharmacophore models were generated from diverse conformers of these compounds resulting in a high correlation between experimental and predicted biological activities (r = 0.83 and 0.91 for epothilone and paclitaxel derivatives, respectively). On the basis of biological activities of the training sets, five- and four-feature pharmacophore hypotheses were generated in the epothilone and paclitaxel series. The validation of generated hypotheses was achieved by using twelve epothilones and ten paclitaxels, respectively, which are not in the training sets. The clustering (grouping) and merging techniques were used in order to supplement spatial restrictions of each of hypothesis and to develop more comprehensive models. This approach may be of use in developing novel inhibitor candidates as well as contributing a better understanding of structural characters of many compounds useful as anticancer agents targeting microtubules.

• Journal of Environmental Health Sciences
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• v.42 no.5
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• pp.302-313
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• 2016

Objectives: This study was conducted to assess environmental health status on a local scale using environmental health-related indicators. It demonstrated the possibility of using a structural equation model, a methodological approach to provide synthesized information. Methods: Eighteen indicators were selected from official statistical data published by local governments. Each environmental health-related indicator was classified according to the PSR (pressure-state-response) model. Aggregation methods were performed using principal component analysis and fuzzy sets. Results: The five principal components were classified through principal component analysis (PCA) and obtained eigenvalues >1.0 from the initial 18 indicators. The aggregated index was obtained by condensing the original information into two broad and simple categories through fuzzy sets. Conclusion: This could be useful in that the aggregation procedure may provide a basis for establishing environmental health policies and a decision-making process. However, the availability and quality of indicators, assessment of aggregation method bias, choice of weighted scores for indicators, and other factors should be examined in future studies.

• Textile Coloration and Finishing
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• v.18 no.5 s.90
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• pp.80-87
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• 2006

A new fastness formula based on the CIEDE2000 color-difference formula was developed by B. Rigg and his coworkers. It is much simpler to calculate the staining fastness grade than the ISO 105-A04 fastness formula based on the CIELAB color-difference formula. Sample pair sets, which cover a wide color space range were accumulated from the NCS(Natural Color System) color book. for those sample pair sets, a visual measurement experiment and an instrumental measurement experiment of fastness grade were carried out. Each performance of the ISO 105-A43 fastness formula and newly developed fastness formula was compared through degree of agreement for visual measurement results. The newly developed fastness formula indicated improved performance for measuring fastness grade as it was confirmed that the performance of the current ISO fastness formula ISO 105-A04 for assessing staining, was inadequate for measuring fastness grade. Then the fastness formulae were examined more closely according to the particular color spaces and the correlation of hue, lightness and chroma for measuring staining fastness grade was also considered to recommend more improved fastness formula. By modifying the weighting functions of CIEDE2000, which is a basis of new fastness formula developed by B. Rigg, a modified fastness formula is proposed in this study.

• Structural Monitoring and Maintenance
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• v.1 no.3
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• pp.249-271
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• 2014

This paper presents a unique study of Structural Health Monitoring (SHM) for the maintenance decision making about a real life movable bridge. The mechanical components of movable bridges are maintained on a scheduled basis. However, it is desired to have a condition-based maintenance by taking advantage of SHM. The main objective is to track the operation of a gearbox and a rack-pinion/open gear assembly, which are critical parts of bascule type movable bridges. Maintenance needs that may lead to major damage to these components needs to be identified and diagnosed timely since an early detection of faults may help avoid unexpected bridge closures or costly repairs. The fault prediction of the gearbox and rack-pinion/open gear is carried out using two types of Artificial Neural Networks (ANNs): 1) Multi-Layer Perceptron Neural Networks (MLP-NNs) and 2) Fuzzy Neural Networks (FNNs). Monitoring data is collected during regular opening and closing of the bridge as well as during artificially induced reversible damage conditions. Several statistical parameters are extracted from the time-domain vibration signals as characteristic features to be fed to the ANNs for constructing the MLP-NNs and FNNs independently. The required training and testing sets are obtained by processing the acceleration data for both damaged and undamaged condition of the aforementioned mechanical components. The performances of the developed ANNs are first evaluated using unseen test sets. Second, the selected networks are used for long-term condition evaluation of the rack-pinion/open gear of the movable bridge. It is shown that the vibration monitoring data with selected statistical parameters and particular network architectures give successful results to predict the undamaged and damaged condition of the bridge. It is also observed that the MLP-NNs performed better than the FNNs in the presented case. The successful results indicate that ANNs are promising tools for maintenance monitoring of movable bridge components and it is also shown that the ANN results can be employed in simple approach for day-to-day operation and maintenance of movable bridges.