• Korean Journal of Materials Research
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• v.31 no.12
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• pp.682-689
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• 2021

NbC, HfC, TaC, and their solid solution ceramics have been identified as the best materials for ultrahigh-temperature ceramics. However, their structural stability and elastic properties are mostly unclear. Thus, we investigated structure and elastic properties of (Nb_1-xTa_x)C and (Nb_1-xHf_x)C solid solutions via ab initio calculations. Our calculated results show that the stability of (Nb_1-xTa_x)C and (Nb_1-xHf_x)C increases with the increase of Hf and Ta content, and (Nb_1-xHf_x)C is more stable than (Nb_1-xTa_x)C at the same content of Hf and Ta. The lattice constants decrease with increasing of Hf and Ta content. (Nb_1-xTa_x)C and (Nb_1-xHf_x)C carbides are mechanically stable and brittle. Bulk modulus of (Nb_1-xTa_x)C increases with increasing Ta content. In contrast, bulk modulus of (Nb_1-xHf_x)C decreases with increasing Hf content. Hardness of solid solutions shows the highest values at the (Nb_0.25Ta_0.75)C and (Nb_0.75Hf_0.25)C. In particular, (Nb_0.75Hf_0.25)C shows the highest hardness for the current system. The results indicate that the overall mechanical properties of (Nb_1-xHf_x)C solid solutions are superior to those of (Nb_1-xTa_x)C solid solutions. Therefore, controlling the Hf and Ta element and content of the (Nb_1-xTa_x)C and (Nb_1-xHf_x)C Solid solution is crucial for optimizing the material properties.

• Journal of the Korean Chemical Society
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• v.55 no.5
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• pp.733-740
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• 2011

Multiple regression analysis was used for the calculation of pKa values of 15 substituted benzaldoximes by using various types of descriptors as parameters. These descriptors are based on quantum mechanical treatments. They were derived by employing semi-empirical calculation represented by the PM3 model and an Abinitio method expressed by Hartree-Fock(HF) model performed at the 6-311 G(d, p) level of theory. The parameters tested for their ability to represent the variations observed in the experimental pKa(s) are atomic and structural properties including Muliken charges on the atoms of hydroxyl group and C=N bond, the angle $C_6-C_1-C_7$, and length of O-H bond. Molecular properties are also used like energies of HOMO and LUMO, hardness(${\eta}$), chemical potential(${\mu}$), total energy(TE), dipole of molecule(DM), and electrophilicity index(W). The relation between pKa values and each of these parameters of the studied compounds is investigated. Depending on these relations, two sets of parameters were constructed for comparison between the PM3 and HF methods. The results obtained favor the Abinitio method for such applications although both models proved to have high predictive power and have sufficient reliability to describe the effect of substituents on pKa values of benzaldoxime compounds under consideration which is clear from the values of correlation coefficient $R^2$ obtained and the consistency between the experimental and the calculated values.

• 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.

• Nuclear Engineering and Technology
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• v.55 no.4
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• pp.1280-1286
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• 2023

MgF₂ as a moderator material has been extensively used in the beam shaping assembly (BSA) that plays an important role in the boron neutron capture therapy (BNCT). Regarded as important for applications, the thermal neutron scattering data of MgF₂ were calculated, based on the phonon expansion model. The structural properties of MgF₂ were researched by the VASP code based on the ab-initio methods. The PHONOPY code was employed to calculate the phonon density of states. Furthermore, the NJOY code was used to calculate the thermal neutron scattering data of MgF₂. The calculated inelastic cross sections plus absorption cross sections are in agreement with the available experimental data. The neutron transport in the BSA has been simulated by using a hybrid Monte-Carlo-Deterministic code NECP-MCX. The results indicated that compared with the calculation of the free gas model, the thermal neutron flux and epithermal neutron flux at the BSA exit port calculated by using the thermal neutron scattering data of MgF₂ were reduced by 27.7% and 8.2%, respectively.

• Journal of the Korean Ceramic Society
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• v.42 no.6 s.277
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• pp.391-398
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• 2005

It is known that $BaMgAl_{10}O_{17}:Eu^{2+}(BAM)$ phosphors currently used have a serious thermal degradation problem. We screened $SrO-B_2O_3-P_2O_5$ system by a solution combinatorial chemistry technique in an attempt to search for a thermally stable blue phosphor for PDPs. A Quantitative Structure Activity Relationship (QSAR) was also obtained using an artificial neural network trained by the result fiom the combinatorial screening. As a result, we proposed a promising composition range in the $SrO-B_2O_3-P_2O_5$ ternary library. These compositions crystallized into a single major phase, $Sr_6BP_5O_{20}:Eu^{2+}$. The structure of $Sr_6BP_5O_{20}:Eu^{2+}$ was clearly determined by ab initio calculation. The luminescent efficiency of $Sr_6BP_5O_{20}:Eu^{2+}$ was 2.8 times of BAM at Vacuum Ultra Violet (VUV) excitation. The thermal stability was also good but the CIE color chromaticity was slightly poor.

• Journal of the Korean Chemical Society
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• v.54 no.3
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• pp.275-282
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• 2010

2-Fluorocyclopropanemethanol and 2-chlorocyclopropanemethanol have been studied with MP2 and B3LYP methods with 6-311++G(d,p) basis set. The optimized structures show several stable conformers. The most stable conformer show the possibility of intramolecular hydrogen bonding, but the distance between $H{\cdots}F$, or $H{\cdots}Cl$ is longer than van der Waals radii and it may not be strong covalent bonding. Rather the second stable conformer has optimum structure for intramolecular hydrogen bonding but the energy of the conformer is 5 ~ 7 kJ higher than the most stable conformer. When the methanol group and the F or Cl atom have opposite direction, the conformers are less stable than the most stable conformer.

• Journal of the Korean Magnetics Society
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• v.25 no.4
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• pp.101-105
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• 2015

Recent theoretical calculations predicted that a system composed exclusively of 3d transition metals without 4d/5d transition metals or rare earth metals can have strong perpendicular magnetocrystalline anisotropy (MCA) if Fe and Ni layers are arranged appropriately. They considered only Fe-terminated surfaces, noting that Fe/MgO(001) and CoFeB/MgO(001) show strong perpendicular MCA. In this paper, we investigate magnetism and MCA of Ni/Fe(001) surface where Ni layer is positioned at the surface, by using complementarily the first principles calculational methods of Vienna Ab-initio Simulation Package (VASP) and Full-potential Linearized Augmented Plane Wave (FLAPW) method. Comparing results of magnetism and MCA obtained by VASP with the results by FLAPW method, we find the VASP results do not show big difference from results by FLAPW method. Magnetic moments of Fe and Ni are enhanced due to strong hybridization between Fe and Ni bands. MCA of Ni/Fe(001) is parallel to the surface, which implies the surface termination plays a crucial role in determining MCA of a system.

• Macromolecular Research
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• v.11 no.5
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• pp.375-381
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• 2003

Silver salt complex membranes with glassy poly(methyl methacrylate) (PMMA) unexpectedly showed higher propylene permeance than those with rubbery poly(butyl methacrylate) (PBMA) where as neat PMMA is much less permeable to propylene than that of neat PBMA. Such unusual facilitated olefin transport has been systematically investigated by changing the side chain length of polymethacrylates (PMAs) from methyl, ethyl to butyl. The ab initio calculation showed almost the same electron densities of the carbonyl oxygens in the three PMAs, expecting very similar intensity of the interaction between carbonyl oxygen and silver ion. However, the interaction intensity decreases with the length of the alkyl side chain: PMMA > PEMA > PBMA according to wide angle X-ray scattering and FT-Raman spectroscopy. The difference in the interaction intensity may arise from the difference in the hydrophilicity of the three PMAs, as confirmed by the contact angle of water, which determines the concentrations of the ionic constituents of silver salts: free ion, contact ion pair and higher order ionic aggregate. However, propylene solubilities and facilitated propylene transport vary with the side chain length significantly even at the same concentration of the free ion, the most active olefin carrier, suggesting possible difference in the prohibition of the molecular access of propylene to silver ion by the side chains: the steric hindrance. Therefore, it may be concluded that both the hydrophilicity and the steric hindrance associated with the side chain length in the three PMAs are of pivotal importance in determining facilitated olefin transport through polymer/silver salt complex membranes.

• Journal of the Korean Electrochemical Society
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• v.16 no.3
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• pp.169-176
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• 2013

Solid state lithium oxide compounds of layered structure, which has high stability of structure, are mainly used as the cathode materials in lithium-ion batteries (LIBs). Recently, the investigation of Solid Electrolyte Interphase (SEI) between active materials and electrolyte has been focusing to improve the performance of lithium-ion batteries. For the investigation of the SEI, the study of surface properties of cathode materials and anode materials is also required in advance. $LiNiO_2$ and $LiCoO_2$ are very similar layered structure of cathode active materials and representative solid state lithium oxide compounds in LIBs. Various experimental and theoretical studies have been doing for $LiCoO_2$. The theoretical investigation of $LiNiO_2$ is not sufficient, however, even if experimental studies of $LiNiO_2$ are enough. In this study, the surface energies of nine facets of $LiNiO_2$ crystal facets were calculated by Density Functional Theory. In XRD data of $LiNiO_2$, (003), (104), (101), et al. facets are main surfaces in order. However, the results of calculation are different with XRD data. Thus, both (104) and (101) facets, which are energetically stable and measured in XRD, are mainly exposed in the surface of $LiNiO_2$ and it is expected that intercalation and de-intercalation of Li-ion will be affected by them.

• Journal of the Korean Chemical Society
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• v.39 no.7
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• pp.564-571
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• 1995

5-Amino-2H-1,2,4-thiadiazoline-3-one has been prepared from 2-thiobiuret through a oxidative cyclization under basic hydrogen peroxide condition. Lactam-lactim tautomerism of 5-amino-2H-1,2,4-thiadiazoline-3-one has been examined by spectroscopic methods and ab initio molecular orbital calculation. These results were shown that 5-amino-2H-1,2,4-thiadiazoline-3-one exists as lactam form. Reaction conditions for alkylating 5-amino-2H-1,2,4-thiadiazoline-3-one with alkyl halides in the presence of various bases were studied in DMF and $H_2O$-THF two phase system. $Li_2CO_3$ base in DMF method gave best result in this investigation. The alkylation has been taken place at N-2 position. The identification of the product is confirmed by spectral data of IR, $^1H$ NMR and $^13C$ NMR and the comparison of authentic sample, 5-amino-2-methyl-1,2,4-thiadiazolidine-3-one, obtained from the oxidative cyclization of 5-methyl-2-thiobiuret.