• Journal of the Korean Crystal Growth and Crystal Technology
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• v.15 no.4
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• pp.162-167
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• 2005

As the properties of porous materials during the drying process relate to the atomistic defects of heterogeneous materials such as dislocation, grain, grain boundary, pore, etc., the knowledge of nano-scale analysis is needed in order to accurately analyze the drying process for porous materials. In this study, the atomic behavior of porous materials Is statically predicted by using the molecular dynamics simulation and the nano-scale material properties are computed. The elastic modulus, thermal expansion coefficient, and volumetric heat capacity numerically found from the molecular dynamics simulation are compared with those of experiment and theory and proved the accuracy.

• Nuclear Engineering and Technology
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• v.26 no.2
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• pp.179-189
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• 1994

A performance of reactor coolant pump in two-phase flow is examined using the pump geometric conditions and the performance of the pump in single-phase flow. Wall friction loss of the reactor coolant pump in single-phase flow is prdicted using the Truckenbrodt boundary layer theory, and the head loss in two-phase flow is predicted with calculated well friction loss and separation loss coefficients. The analysis results are compared with the Combustion Engineering pump test data. The effect of two-phase multiplier on the peak clad temperature in Loss-of-Coolant Accident is also examined using the RELAP5 and the results indicate the importance of its accuracy.

• Journal of the Mineralogical Society of Korea
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• v.27 no.1
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• pp.1-15
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• 2014

Probing the electronic structures of crystalline Mg-silicates at high pressure is essential for understanding the various macroscopic properties of mantle materials in Earth's interior. Quantum chemical calculations based on the density functional theory are used to explore the atomic configuration and electronic structures of Earth materials at high pressure. Here, we calculate the partial density of states (PDOS) and O K-edge energy-loss near-edge structure (ELNES) spectra for $MgSiO_3$ perovskite at 25 GPa and 120 GPa using the WIEN2k program based on the full-potential linearized projected augmented wave (FP-LPAW) method. The calculated PDOS and O K-edge ELNES spectra for $MgSiO_3$ Pv show significant pressure-induced changes in their characteristic spectral features and relative peak intensity. These changes in spectral features of $MgSiO_3$ Pv indicate that the pressure-induced changes in local atomic configuration around O atoms such as Si-O, O-O, and Mg-O length can induce the significant changes on the local electronic structures around O atoms. The result also indicates that the significant changes in O K-edge features can results from the topological densification at constant Si coordination number. This study can provide a unique opportunity to understand the atomistic origins of pressure-induced changes in local electronic structures of crystalline and amorphous $MgSiO_3$ at high pressure more systematically.

• Journal of the Korean Magnetics Society
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• v.17 no.3
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• pp.109-113
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• 2007

We investigated the magnetic properties of VRu(001) surface by using the all electron full-potenial linearized augmented planewave (FLAPW) energy band method within the GGA. We consider two different configurations, V and Ru surface layers, respectively. The V atoms in surface layer was calculated to have large magnetic moment of $1.71_{{\mu}_B}$ while the Ru surface layer to have nearly nonmagnetic state. The calculated spin-polarized density of states. spin density contour, and charge density were discussed in relation to the magnetic properties of VRu(001) surface.

• Journal of the Korean Institute of Illuminating and Electrical Installation Engineers
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• v.19 no.2
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• pp.23-27
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• 2005

A fluorescent lamp which uses low pressure mercury-argon gas discharge shows the maximum current and minimum lamp voltage near 1(kHz) source frequency at constant power. For explain these phenomena theoretically, in this paper a atomic level discharge model was made and particle density and electron temperature variation were calculated using numerical method.

• Journal of the Korean Chemical Society
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• v.24 no.1
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• pp.20-24
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• 1980

The frontier electron densities and pK values for benzologous pyridine ligands are calculated using the HMO. Linear regression formula for pK in protonation of ligands is derived from the electron densities and observed pK values. The calculated pK values are in agreement with those of experimental values and a parallelism is shown between pK and qN. The reactivities for electrophilic, nucleophilic and radical reactions have also been calculated respectively by frontier electron densities.

• Journal of the Korean Chemical Society
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• v.44 no.3
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• pp.184-189
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• 2000

ab initio molecular orbitaI calculation is performed to estimate the substituent effects for meta-substituted pyridines. Electrostatic potentials are obtained from ab initio wavefunctions of the optimized structures for the meta-substituted pyridines. Electrostatic potenhals are shown to be minimum at nitrogen atom of pyridines. The potenttial minima are good correlated with the substituent constants, ${\sigma}_m$ and with the ${\Delta}pK_a$, respectively. It is found that the electrostatic potential minima can be used as a useful measure of substituent effects.

• Nuclear Engineering and Technology
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• v.18 no.2
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• pp.78-84
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• 1986

An equation of material number density sensitivity coefficient is derived using first-order perturbation theory. The beginning of cycle of Super-Phenix I is taken as the reference system for this study. Effective multiplication factor of the reference system is defined as system response function and fuel enrichment and fuel effective density are chosen for the variation of reference input data since they are described by material number density which is a component of Boltzmann operator. The nuclear computational code system (KAERI-26 group cross section library/1DX/2DB/PERT-V) is employed for this calculation. Sensitivity coefficient of fuel enrichment on effective multiplication factor is 4.576 and sensitivity coefficient of effective fuel density on effective multiplication factor is 0.0756. This work shows that sensitivity methodology is lesser timeconsuming and gives more informations on important design parameters in comparison with the direct iterative calulation through large computer codes.

• Journal of the Korean Chemical Society
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• v.26 no.3
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• pp.117-127
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• 1982

In order to analyze the role of axial carbon atoms in rotational barrier of ethane, we take the carbonless ethane, as a model, which is made of six hydrogens in coordinates of ethane. The energy of the system is calculated by McWeeny's open-shell restricted Hartree-Foch selfconsistent-field (RHF-SCF) method, and the transition density on the staggered-to-eclipsed rotation is examined. As being expected, the eclipsed form of the model is more stable than the staggered one. Through the transition density comparison of this model and real ethane, it is found that the existence of the axial carbon atoms induces the electronic density to be diluted in the vicinity of protonic sites and to be attracted to the region of carbon atoms or further to C-C bond region as the barrier is traversed. This migration of electronic charge tell us that the barrier to the internal rotation of ethane originates from the fact that the magnitude of electronic energy depression is not large enough to offset the increased nuclear-nuclear repulsion on the staggered-to-eclipsed rotation.

• Journal of the Korean Chemical Society
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• v.50 no.4
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• pp.281-290
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• 2006

The electronic structure and properties of the 1H-indene and mono-sila-1H-indene series have been investigated using basis set of 6-31G(d, p) and hybrid density functional theory. Basic measures of aromatic character derived from structure, molecular orbitals, a variety of magnetic criteria (magnetic isotropic and anisotropic susceptibilities) are considered. Energetic criteria suggest that In(Si7) enjoy conspicuous stabilization. However, by magnetic susceptibility isotropic this system are among the least aromatic of the family: Within their isomer series, In(Si4) is the most aromatic using this criteria. Natural bond orbital (NBO) analysis method was performed for the investigation of the relative stability and the nature of the 8-9 bonds in 1H-indene and mono-sila-1H-indene compounds. The results explained that how the p character of natural atomic hybrid orbital on X8 and X9 (central bond) is increased by the substitution of the C8 and C9 by Si. Actually, the results suggested that in these compounds, the X8-X9 bond lengths are closely controlled by the p character of these hybrid orbitals and also by the nature of C-Si bonds. The magnitude of the molecular stabilization energy associated to delocalization from X8-X9 and to * X8-X9 bond orbital were also quantitatively determined. Molecular orbital (MO) analysis further reveal that all structure has three delocalized MOs and two delocalized MOs and therefore exhibit the aromaticity.