• Bulletin of the Korean Chemical Society
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• v.20 no.9
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• pp.1067-1072
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• 1999

Structures of unprotonated [(NH3)n+(n = 1-6)] and protonated [NH4+(NH3)n-1(n = 1-6)] ammonia cluster cations have been optimized with ab initio Hartree-Fock (HF) and second-order MФller-Plesset (MP2)/6-31+G ** levels and the harmonic vibrational frequencies have also been evaluated. In unprotonated cluster cations, NH3+ forms as a central core of the first ammonia solvation shell. In protonated cluster cations, NH4+ forms as a central core. In unprotonated dimer and trimer cations, there are two types of isomers (hydrogen-bonded and head-to-head interactions). In both cluster cations, the hydrogen-bonded isomers are more stable. In the hydrogen-bonded dimer cation, the proton transfer reaction takes place from (NH3-HN+H2) to (NH4+-NH2). But in the other unprotonated cluster cations, the proton transfer does not take place. In unprotonated pentamer and hexamer, a NH3+ core has both interactions in a complex. On the other hand, in unprotonated tetramer a core has only the hydrogen-bonded type combined with neutral ammonia molecules. With increasing cluster cation size, the bond lengths [R(NN)] between two nitrogen atoms and the distances [R(N ...H)] of the hydrogen-bond increase reg-ularly. In the calculated infra-red absorption bands for ammonia cluster cations, the characteristic peaks of the bridged NH vibration of the hydrogen-bonded clusters appear near 2500 cm-1 . With increasing size, the peaks shift from 2306 cm-1 to 2780 cm-1 .

• Structural Engineering and Mechanics
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• v.72 no.4
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• pp.469-477
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• 2019

The understanding of tool-rock interaction mechanism is of high essence for improving the rock breaking efficiency and optimizing the drilling parameters in mechanical rock breaking. In this study, the tool-rock interaction models of indentation and cutting are carried out by employing the discrete element method (DEM) to examine the rock failure modes of various brittleness rocks and critical indentation and cutting depths of the ductile to brittle failure mode transition. The results show that the cluster size and inter-cluster to intra-cluster bond strength ratio are the key factors which influence the UCS magnitude and the UCS to BTS ratio. The UCS to BTS strength ratio can be increased to a more realistic value using clustered rock model so that the characteristics of real rocks can be better represented. The critical indentation and cutting depth decrease with the brittleness of rock increases and the decreasing rate reduces dramatically against the brittleness value. This effort may lead to a better understanding of rock breaking mechanisms in mechanical excavation, and may contribute to the improvement in the design of rock excavation machines and the related parameters determination.

• Bulletin of the Korean Chemical Society
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• v.30 no.11
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• pp.2595-2602
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• 2009

Hexamer cluster of N,N-dimethylformamide(DMF) based on the crystal structure was investigated for the equilibrium structure, the stabilization energies, and the vibrational properties in the density functional force field. The geometry (point group $C_i$) of fully optimized hexamer clustered DMF shows quite close similarity to the crystal structure weakly intermolecular hydrogen bonded each other. Stretching force constants for intermolecular hydrogen bonded methyl and formyl hydrogen atoms with nearby oxygen atom, methyl C–H${\cdots}$O and formyl C–H${\cdots}$O, were obtained in 0.055 $\sim$ 0.11 and $\sim$ 0.081 mdyn/$\AA$, respectively. In-plane bending force constants for hydrogen bonded methyl hydrogen atoms were in 0.25 $\sim$ 0.33, and for formyl hydrogen $\sim$ 0.55 mdynÅ. Torsion force constants through hydrogen bonding for methyl hydrogen atoms were in 0.038 $\sim$ 0.089, and for formyl hydrogen atom $\sim$ 0.095 mdynÅ. Calculated Raman and infrared spectral features of single and hexamer cluster represent well the experimental spectra of DMF obtained in the liquid state. Noncoincidence between IR and Raman frequency positions of stretching C=O, formyl C–H and other several modes was interpreted in terms of the intermolecular vibrational coupling in the condensed phase.

• Bulletin of the Korean Chemical Society
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• v.29 no.10
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• pp.1951-1959
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• 2008

Pentamer cluster of azodicarbonamide (ADA) based on the crystalline structure was investigated for the equilibrium structure, the stabilization energies, and the vibrational properties at various levels of the density functional theory. Stretching force constants of N${\cdot}{\cdot}{\cdot}$H or O${\cdot}{\cdot}{\cdot}$H, and angle-bending force constants of N-H${\cdot}{\cdot}{\cdot}$N or N-H${\cdot}{\cdot}{\cdot}$O for intermolecular hydrogen bonds in the pentamer cluster were obtained in 0.2-0.5 mdyn/$\AA$ and 1.6-2.0 mdyn$\AA$, respectively. The geometry of central ADA molecule fully hydrogen bonded with other four molecules shows good coincidence to the crystalline structure except the bond distances of N-H. Calculated Raman and infrared spectra of central ADA molecule in cluster represent well the experimental spectra of ADA obtained in the solid state compared to a single molecule. Detailed structural and vibrational properties of central ADA molecule in the pentamer cluster are presented.

• Coupled systems mechanics
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• v.6 no.3
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• pp.369-376
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• 2017

Intermolecular interaction energies and conformer geometries of the hydrogen bonded acrylamide dimers have been studied by using the second-order Møller-Plesset (MP2) perturbation theory and the density functional theory (DFT) with 17 density functionals. Dunning's correlation consistent basis sets (up to aug-cc-pVTZ) have been used to study the basis set effects. The DFT calculated interaction energies are compared to the reference energy data calculated by the MP2 method and the coupled cluster method at the complete basis set (CCSD(T)/CBS) limit in order to determine the relative performance of the studied density functionals. Overall, dispersion-energy-corrected density functionals outperform uncorrected ones. The ${\omega}B97XD$ density functional is particularly effective in terms of both accuracy and computational cost in estimating the reference energy values using small basis sets and is highly recommended for similar calculations for larger systems.

• Applied Chemistry for Engineering
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• v.21 no.1
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• pp.81-86
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• 2010

On adsorbing carbon monoxide (CO) on the silica supported ruthenium/iron alloy ($Ru/Fe-SiO_2$) samples above mole ratio 9/1 of Ru/Fe five bands ($2138.7{\sim}2142.5cm^{-1}$, $2067.3{\sim}2073.1cm^{-1}$, $1976.7{\sim}2017.2cm^{-1}$, $1737.9{\sim}1799.3cm^{-1}$, $1625.7cm^{-1}$) were observed, and in $Ru/Fe-SiO_2$ samples below mole ratio 8/2 of Ru/Fe two bands ($1934.0{\sim}1990.2cm^{-1}$, $1625.7cm^{-1}$) were observed. The $2138.7{\sim}2142.5cm^{-1}$ bands, the $2067.3{\sim}2073.1cm^{-1}$ bands, and the $1988.3{\sim}2030.7cm^{-1}$ bands may be ascribed to stretching vibrations of CO molecules lineally bonded to the Ru atoms on supported Ru/Fe cluster surface, the $1737.9{\sim}1799.3cm^{-1}$ bands to stretching vibrations of CO molecules bridge bonded to the Ru atoms on supported Ru/Fe cluster surface or to stretching vibrations of CO molecules bonded to the Ru atoms on high Miller index planes, and the $1934.0{\sim}1990.2cm^{-1}$ bands to stretching vibrations of CO molecules lineally bonded to the Fe atoms on supported Ru/Fe cluster surface. The absorbances of the $1934.0{\sim}1990.2cm^{-1}$ bands in $Ru/Fe-SiO_2$ samples gradually increased with the increases of Ru/Fe mole ratio below the ratio of 8/2. This phenomena may be ascribed to the increases of Fe concentration of surface compared with the one of the sample and to the increases of surface area of supported Ru/Fe cluster according as increase of Ru/Fe mole ratio below the ratio of 8/2 compared with the $Fe-SiO_2$ sample.

• Journal of the Korean Chemical Society
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• v.64 no.6
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• pp.350-353
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• 2020

The validity of the calculation method based on the local mode in hydrogen-bonded water molecules was investigated by comparing the frequencies of the local and normal modes of OH stretching vibration in water molecules. By calculating a monomer, dimer, and trimer of water molecules using a quantum chemical ab initio theory, we examined how the frequencies of the local and normal modes and the anharmonicity of local modes vary with molecular cluster size. It was shown that, as the number of molecules increases from monomer to trimer, the anharmonicity of OH bonds increases and the difference between local and normal mode frequencies decreases. This confirms that local-mode-based calculations that can easily handle the anharmonicity can be appropriate for the calculation of the OH stretching frequency of water molecules in the condensed phase.

• Journal of the Korean Society of Clothing and Textiles
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• v.24 no.8
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• pp.1242-1253
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• 2000

The purpose of this study was to find out the shopping motive factors of clothing and to classify consumer groups according to clothing shopping motives, and also to analyze demographic characteristics, conspicuous consumption and clothing purchase behavior among consumer groups. The subjects were 329 women in their twenties living in Seoul. For data analysis, mean, Factor Analysis, Cluster Analysis, $\chi$$^2$-test, ANOVA, Duncan test were conducted. The results are as follows; 1. Three factors of clothing shopping motives were identified: fashion/leisure pursuit, economic, and personal motive. Consumer groups are classified into the following four subdivisions: personalizing group, apathetic group, fashion/leisure pursuit group, economic group. 2. Among consumer groups, there were significant differences in demographic characteristics according to age, occupation of the subjects. 3. Among consumer groups, there were significant differences in conspicuous consumptions according to factors such as brand intention, status symbol intention. 4. Among consumer groups, there were significant differences in clothing purchase behavior according to use of information sources. Regardless of clothing shopping motives, consumer preferred department stores in purchasing formal dress, and preferred haberdashery.bonded store in purchasing casual wear.

• Bulletin of the Korean Chemical Society
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• v.16 no.7
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• pp.634-641
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• 1995

The metal-carbon σ-bond cluster complexes 1-Mn(CO)5-2-R-1,2-C2B10H10 (R=CH3 Ia, C6H5 Ib) have been prepared in good yields from readily available carboranyl lithium complexes, 1-Li+-2-R-1,2-C2B10H10- (R=CH3, C6H5), by direct reaction with (CO)5MnBr. These manganese metal complexes are rapidly converted to the corresponding manganese metal carbene complexes, 1-[(CO)4Mn=C(OCH3)(CH3)]-2-R-1,2-C2B10H10 (R=CH3 IIIa, C6H5 IIIb), via alkylation with methyllithium followed by O-methylation with CF3SO3CH3. The crystal structure of IIIb was determined by X-ray diffraction. Thus, complex IIIb crystallizes in the orthorhombic space group P212121 with cell parameters a=15.5537(5), b=19.0697(5), c=7.4286(3) Å, V=2203.4(1) Å3, and Z=4. Of the reflections measured a total of 3805 unique reflections with F2>3σ(F2) was used during subsequent structure refinement. Refinement converged to R1=0.053 and R2=0.091. Structural studies showed that the manganese atom had a slightly distorted pseudo-octahedral configuration about the metal center with the carbene and ortho-carborane occupying the equatorial plane cis-orientation to each other.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.24 no.6
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• pp.715-722
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• 2011

In this paper, the behavior of nuclear-power plant subjected to an aircraft impact is performed using the parallel analysis. In the erstwhile study of an aircraft impact to the nuclear-power plant, it has been used that the impact load is applied at the local area by using the impact load-time history function of Riera, and the target structures have been restricted to the simple RC(Reinforced Concrete) walls or RC buildings. However, in this paper, the analysis of an aircraft impact is performed by using a real aircraft model similar to the Boeing 767 and a fictitious nuclear-power plant similar to the real structure, and an aircraft model is verified by comparing the generated history of the aircraft crash against the rigid target with another history by using the Riera's function which is allowable in the impact evaluation guide, NEI07-13(2009). Also, in general, it is required too much time for the hypervelocity impact analysis due to the contact problems between two or more adjacent physical bodies and the high nonlinearity causing dynamic large deformation, so there is a limitation with a single CPU alone to deal with these problems effectively. Therefore, in this paper, Message-Passing MIMD type of parallel analysis is performed by using self-constructed Linux-Cluster system to improve the computational efficiency, and in order to evaluate the parallel performance, the four cases of analysis, i.e. plain concrete, reinforced concrete, reinforced concrete with bonded containment liner plate, steel-plate concrete structure, are performed and discussed.