• Bulletin of the Korean Chemical Society
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• v.26 no.11
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• pp.1682-1688
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• 2005

Using the ASED-MO (Atom Superposition and Electron Delocalization-Molecular Orbital) theory, we investigated carbon formation and carbon hydrogenation for $CO_2$ methanation on the Ni (111) surface. For carbon formation mechanism, we calculated the following activation energies, 1.27 eV for $CO_2$ dissociation, 2.97 eV for the CO, 1.93 eV for 2CO dissociation, respectively. For carbon methanation mechanism, we also calculated the following activation energies, 0.72 eV for methylidyne, 0.52 eV for methylene and 0.50 eV for methane, respectively. We found that the calculated activation energy of CO dissociation is higher than that of 2CO dissociation on the clean surface and base on these results that the CO dissociation step are the ratedetermining of the process. The C-H bond lengths of $CH_4$ the intermediate complex are 1.21 $\AA$, 1.31 $\AA$ for the C${\cdot}{\cdot}{\cdot}H_{(1)}$, and 2.82 $\AA$ for the height, with angles of 105${^{\circ}}$ for ∠ $H_{(1)}$CH and 98${^{\circ}}$ for $H_{(1)} CH _{(1)}$.

• Journal of Astronomy and Space Sciences
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• v.36 no.4
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• pp.265-281
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• 2019

We present new BVRI light curves of UY UMa with no O'Connell effect and a flat bottom secondary eclipse. Light curve synthesis with the Wilson-Devinney code gives a new solution, which is quite different from the previous study: UY UMa is an A-subtype over-contact binary with a small mass ratio of q = 0.21, a high inclination of 81°.4, a small temperature difference of ΔT=18°, a large fill-out factor of f = 0.61, and a third light of approximately 10% of the total systemic light. The absolute dimensions were newly determined. Seventeen new times of minimum light have been calculated from our observations. The period study indicates that the orbital period has intricately varied in a secular period increase in which two cyclical terms with periods of 12^y.0 and 46^y.3 are superposed. The secular period increase was interpreted to be due to a conservative mass transfer of 2.68 × 10^-8 M_⊙/yr from the less massive to the more massive star. The cyclical components are discussed in terms of double-light time contributions from two additional bound stars. The statistical relations of Yang & Qian (2015) among the physical parameters of 45 deep, low mass ratio contact binaries were revisited by using the physical parameters of UY UMa and 25 Kepler contact binaries provided by Şenavci et al. (2016).

• Journal of Korea Water Resources Association
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• v.33 no.2
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• pp.181-193
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• 2000

This paper presents the flow and the suspended sediment movement over ripples for oscillatory flows. A new numerical model system is developed, and applied to a laboratory experimental condition of regular waves and a fictitious condition of irregular waves. The flow field is obtained from a programme proposed by Kim et. al.(1994), which is a modified version of SOLA based on SMAC scheme. The sub-model solves the continuity and Reynolds momentum equations in the x-z plane. The wave orbital velocities, shear stresses, and pressure are all reasonably reproduced by the model. The model results on the vertical velocity component show good agreement with the measurements. The suspended sediment transport sub-model is newly set up to solve the advection-diffusion equation of suspended sediment using a split method, and involving a special shear entrainment from the whole ripple surface. The calculated suspended sediment concentrations for regular waves show reasonable agreement with measurements at Deltaflume. The model results for random waves show that the suspended sediment concentration is higher than those for regular waves and that the sediment diffuses higher than for regular waves with the significant wave height and the peak wave period of the irregular waves.

• Journal of the Korean Magnetic Resonance Society
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• v.16 no.1
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• pp.78-90
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• 2012

To understand the electronic structure of $[NiS_4]^-$ complex ions, two complexes with such $[NiS_4]^-$ core, $FcCH=CHPymCH_3[Ni(dmit)_2]$ (Pym = pyridinium, $dmit^{2-}$ = 2-thioxo-1,3-dithiole-4,5-dithiolate) and $FcCH=CHPymCH_3[Ni(dddt)_2]{\cdot}{\frac{1}{2}}H_2O$ ($dddt^{2-}=5,6-dihydro-1,4-dithiin-2,3-dithiolato$), were synthesized to be characterized by X-ray crystallography, single crystal electron paramagnetic resonance (EPR) and density functional theory (DFT) calculation. Powder EPR spectra show narrow g-anisotropy but the anisotropy is bigger in $[Ni(dmit)_2]^-$ than in $[Ni(dddt)_2]^-$, indicating bigger spin density in Ni(III) d-orbital of $[Ni(dmit)_2]^-$ than in $[Ni(dddt)_2]^-$, which is consistent to DFT results. EPR studies of the crystals of the complexes surprisingly suggest that the $g_y$-axis of $[Ni(dddt)_2]^-$ is approximately on or perpendicular to the $[NiS_4]^-$ plane while the $g_y$-axis of $[Ni(dmit)_2]^-$ is on the plane, though DFT study of the complexes of this study and previously reported $[NiS_4]^-$ complexes indicate that the $g_y$-axis is on the $[NiS_4]^-$ plane.

• Bulletin of the Korean Chemical Society
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• v.32 no.1
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• pp.277-280
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• 2011

We studied the relative stability and atomic structure of five $C_{20}^{2+}$ isomers obtained by two-electron ionization of a $C_{20}$ cage (the smallest fullerene). All the isomers are bond-stretch isomers, i.e., they differ in bond length. In particular, in one of the isomers with Ih symmetry, all the bond lengths are equal. Full geometry optimizations of the dipositive ion $C_{20}^{2+}$ were performed using the hybrid density functional (B3LYP/6-31G(d)) methods. All isomers were found to be true minima by frequency analysis at the level of B3LYP/6-31G(d) under the reinforced tight convergence criterion and a pruned (99,590) grid. The zero-point correction energy for the cage bond-stretch isomers was in the increasing order $D_{2h}<C_{2h}<C_2<T_h<I_h$ of $C_{20}^{2+}$. The energy difference among the isomers of cage dipositive ions was less than that among neutral cage isomers. Our results suggest that these isomers show bond-stretch isomerism and that they have an identical spin state and an identical potential energy curve. Although the predominant electronic configurations of the isomers are similar, the frontier orbital characteristics are different, implying that we could anticipate an entirely different set of characteristic chemical reactions for each type of HOMO and LUMO.

• Journal of the Korean institute of surface engineering
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• v.42 no.1
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• pp.8-12
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• 2009

Electronic structures and chemical bonding of Li-intercalated $LiTiS_2$ and $LiTiO_2$ were investigated by using discrete variational $X{\alpha}$ method as a first-principles molecular-orbital method. ${\alpha}-NaFeO_2$ structure is the equilibrium structure for $LiCoO_2$, which is widely used as a commercial cathode material for lithium secondary battery. The study especially focused on the charge state of Li ions and the magnitude of covalency around Li ions. The average voltage of lithium intercalation was calculated using pseudopotential method and the average intercalation voltage of $LiTiO_2$ was higher than that of $LiTiS_2$. It can be explained by the differences in Mulliken charge of lithium and the bond overlap population between the intercalated Li ions and anions in $LiTiO_2$ as well as $LiTiS_2$. The Mulliken charge, which means the ionicity of Li atom, was approximately 0.12 in $LiTiS_2$ and the bond overlap population (BOP) indicating the covalency between Ti and S was about 0.339. One the other hands, the Mulliken charge of lithium was about 0.79, which means that Li is fully ionized. The BOP, the covalency between Ti and O, was 0.181 in $LiTiO_2$. Because of high ionicity of Li and the weak covalency between Ti and the nearest anion, $LiTiO_2$ has a higher intercalation voltage than that of $LiTiS_2$.

• Journal of the Korean Society of Surveying, Geodesy, Photogrammetry and Cartography
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• v.14 no.2
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• pp.127-139
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• 1996

This paper presents a procedure to recover sea surface heights (SSH) and free-air (FA) gravity anomalies from dense satellite altimeter SSH data with enhanced accuracies over the full spectrum of the gravity field. A wavenumber correlation filtering (WCF) of co-linear SSH tracks is developed for the coherent signals of sub-surface geological masses. Orbital cross-over adjustments with bias parameters are applied to the filtered SSH data, which are then separated into two groups of ascending and descending tracks and gridded with tensioned splines. A directional sensitive filter (DSF) is developed to reduce residual errors in the orbital adjustments that appear as track patterned SSH. Finally, FA gravity anomalies can be obtained by the application of a gradient filter on a high resolution estimate of geoid undulations after subtracting dynamic sea surface topography (DSST) from the SSH. These procedures are applied to the Geosat Geodetic Mission (GM) data of the southern oceans in a test area of ca. $900km\;\times{1,200}\;km$ to resolve geoid undulations and FA gravity anomalies to wavelengths of-10 km and larger. Comparisons with gravity data from ship surveys, predictions by least squares collocation (LSC), and 2 versions of NOAA's predictions using vertical deflections illustrate the performance of this procedure for recovering all elements of the gravity spectrum. Statistics on differences between precise ship data and predicted FA gravity anomalies show a mean of 0.1 mgal, an RMS of 3.5 mgal, maximum differences of 10. 2 mgal and -18.6 mgal, and a correlation coefficient of 0.993 over four straight ship tracks of ca. 1,600 km where gravity changes over 150 mgals.

• Journal of the Korean Magnetics Society
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• v.3 no.2
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• pp.94-100
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• 1993

Electronic and magnetic properties of the novel rare-earth permanent magnet, $Sm_{2}Fe_{17}N_{3}$, are investigated by performing self-consistent local density functional electronic structure calculations. Employing the LMTO(Linearized Muffin-Tin Orbital) band method, we have obtained the electronic band structures for both paramag-netic and ferromagnetic phases of $Sm_{2}Fe_{17}N_{3}$. Based on the energy band structures, we have studied bonding ef-fects among Sm, Fe, and N atom as well as electronic and magnetic structures. It is found that the N atom sub-stantially reduces the magnetic moment of neighboring Fe atoms through the hybridization interaction and also plays a role in stabilizing the structure. the average magnetic moment of Fe atoms in the ferromagnetic phase of $Sm_{2}Fe_{17}N_{3}$ is estimated to be $2.33{\mu}_B$, which is ~8% larger than the magnetic moment of $Sm_{2}Fe_{17}$, $2.16{\mu}_B$. The Fe I (c) atom, which is located farthest from the N atom and surrounded by 12 Fe nearest neighbors, has the largest magnetic moment ($2.65{\mu}_B$), while the Fe III (f), whose hybridization interaction with N atom is very strong, has the smallest magnetic moment($1.96{\mu}_B$).

• Korean Journal of Head & Neck Oncology
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• v.11 no.1
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• pp.36-40
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• 1995

Sebaceous carcinomas of the eyelids are uncommon but lethal tumors. Lesions are usually seen in the elderly, predominantly women. The meibomian glands of the tarsus are the most frequent site of origin. Less commonly, the tumor arises in other sebaceous glands, e.g., the gland of Zeis, eyebrow or caruncle. Regardless of the location, sebaceous malignancies must be considered aggressive neoplasms with a potential for regional and distant metastasis. Diagnosis may be difficult, given the low incidence and inconsistencies in histopathologic classification. Treatment requires wide surgical excision with removal of involved regional lymph nodes and exenteration is reserved for those patients with orbital involvement or diffuse intraepithelial neoplasia. Opinions are divided regarding the use of postoperative irradiation or chemotherapy. Recently we experienced 46-year-old male patient with a 12-month history of painless, firm nodule and conjunctivitis due to sebaceous carcinoma of the left upper eyelid. After surgery, serial sections of the entire conjunctiva and eyelids showed a positive cut margin in medial and lateral border. We report herein this patient that supports irradiation as the postoperative treatment of these tumors in selected patients with a review of literatures.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.43 no.3
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• pp.243-256
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• 2015

As a part of the R&D efforts for the hypersonic vehicles, various flight test programs has been carried out using small launch vehicles or sounding rockets. Australian HyShot program is a representative case of the flight test program for scramjet engines carried by international collaborations. A number of hypersonic flight test programs has followed in a similar way. In USA, Falcon HTV-2 was carried by DARPA, X-51A by AFRL and HyFly by ONR. HyCAUSE and HIFiRE were carried in collaboration with Australia. In France, LEA program is on the way similarly to X-51A. Russia, China and India seems like carrying out flight test programs for the development of hypersonic defense system. The goals, technical elements, the status and the relation between the programs were summarized in this paper as a reference for the similar program of the country in the future.