• Journal of the Korean Magnetics Society
• /
• v.5 no.5
• /
• pp.846-853
• /
• 1995

In order to study electronic structures for locally disordered systems, we have developed a first-principle self-con-sistent-spin-polarized real space band method (TB-LMTO-R), which combines the tight-binding(TB) linear-muffin-tin orbital(LMTO) band rrethod and the recursion(R) rrethod. The TB-LMTO-R rrethod has been applied to fer-romagnetic bec Fe, hcp Co, and fcc Ni. With varying cluster sizes, recursion coefficients, and the order of the TB-Hamiltonian, we have calculated the local density of states(LDOS) and magnetic moments. It is found that the calculation with 5,000 atoms cluster, 40 continued fractions, and the second-order TB-Hamiltonian yields a conver¬gent result in agreement with those from the conventional LMTO. In this way, we have demonstrated a physical transparency of the TB-LMTO-R method as a real space description.

• Journal of the Korean Chemical Society
• /
• v.23 no.5
• /
• pp.286-295
• /
• 1979

In order to predict the effect of Lewis acid catalysis on the regioselectivity of the Diels-Alder reactions between unsymmetrically substituted dienes and dienophiles, the frontier orbital theory applied to the theoretical model of the Lewis acid complexed dienophile was studied by means of CNDO/2 MO. In the majority of reactions, CNDO/2 calculations gave good results in accordance with experimental orientation. Also, it was shown that the secondary orbital interaction played an important role in the regioselectivity of the Diels-Alder reaction between unsymmetrically substituted dienes and dienophiles. Although ANH's treatment is mathematically simpler than other methods, ANH's method which laid emphasis on dissymmetrical transition state gave good results on decision of regioselectivity.

• Journal of the Korean Society of Industry Convergence
• /
• v.15 no.4
• /
• pp.95-101
• /
• 2012

In order to explain observed catalytic reactivity of aminophosphine complexes (seven-membered chelate), total energy, net charge, atomic orbital electron population, HOMO and LUMO energy of free ligands are calculated by PM3 methods of HyperChem 6.0. Free ligands are 1,2-bis{(diphosphino)amino}propane{$H_2PNHCH_2CH(CH_3)NHPH_2$;ligand 1},1,2-bis{(dimenylphosphino)amino}propane{$(CH_3)_2PNHCH_2CH(CH_3)NHP(CH_3)_2$;ligand 2},1,2-bis{(diphenylphosphino)amino}propane{$(C_6H_5)_2PNHCH_2CH(CH_3)NHP(C_6H_5)_2$;ligand 3}. The result showed that ligand 3 is stable than ligand 2 and ligand 1 and ligand 2 is stable than ligand 1 in total energy. Net charge of P atom is changed by H atom, methyl groups and phenyl groups in P atoms. Net charge of N atoms in ligands is nagative. The results of atomic orbital electron population are similar net charge data..

• Proceedings of the Korean Vacuum Society Conference
• /
• 2015.08a
• /
• pp.150.2-150.2
• /
• 2015

In this study, we analyzed the electric and optical characteristics by using various deposition rate ($0.5{\AA}$, $1.0{\AA}$ and $1.5{\AA}/s$) in order to enhance the performance in organic light-emitting devices (OLED). The organic multi-layer structures were deposited with NPB ($500{\AA}$ as hole transport layer), Alq3 ($600{\AA}$ as electron transport layer and emission layer) and LiF ($8{\AA}$ as electron injection layer) via SUNIC PLUS200 on Glass/ITO substrates. In this experiment, we examined the relationship between porous state of organic deposition and mobility of the organic materials. Among the three deposition rates, $0.5{\AA}/s$ achieved the highest performance of (10,786cd/m2, 4.387cd/A) comparing with that of $1{\AA}/s$ (7,779cd/m2, 3.281cd/A) and $1.5{\AA}/s$ (5,167cd/m2, 2.693cd/A). We confirmed that low deposition rate helps to arrange organic materials densely and to move easily another atomic location using inter-chain transporting by orbital overlap.

• Bulletin of the Korean Chemical Society
• /
• v.23 no.2
• /
• pp.221-224
• /
• 2002

Nucleophilic addition reactions of benzylamines (BA; $XC_6H_4CH_2NH_2$) to ethyl-${\alpha}$-cyanocinnamates (ECC;$YC_6H_4CH$=C(CN)COOEt) have been investigated in acetonitrile at $30.0^{\circ}C$. The rate is first order with respect to BA and ECC. The rate is slower than that expected from the additive effect of ${\sigma}^-$ or $R^-$ for the activating groups (CN and COOEt). Natural. bond orbital ${\pi}^{\ast}_{c=c}$ calculations show that the contribution of COOEt group may not be fully effective despite the coplanar molecular structure. The selectivity parameters including the cross-interaction constant (${\rho}_{xy}$ = -0.22) indicate that the addition occurs in a single step. The kinetic isotope effects ($k_H/k_D$=2.5-2.8) involving deuterated BA ($XC_6H_4CH_2ND_2$) nucleophiles and activation parameters (${\Delta}H^{\neq}=4{\sim}6\;kcal\;mol^{-1};{\Delta}S^{\neq}=-45{\sim}-52\;e.u.$) suggest a cyclic transition state in which N-$C_{\alpha}$ and H-$C_{\beta}$ bonds are formed concurrently.

• Journal of Astronomy and Space Sciences
• /
• v.31 no.3
• /
• pp.187-197
• /
• 2014

We have investigated the dynamical stability of the proposed companions orbiting the Algol type short-period eclipsing binary SW Lyncis (Kim et al. 2010). The two candidate companions are of stellar to substellar nature, and were inferred from timing measurements of the system's primary and secondary eclipses. We applied well-tested numerical techniques to accurately integrate the orbits of the two companions and to test for chaotic dynamical behavior. We carried out the stability analysis within a systematic parameter survey varying both the geometries and orientation of the orbits of the companions, as well as their masses. In all our numerical integrations we found that the proposed SW Lyn multi-body system is highly unstable on time-scales on the order of 1000 years. Our results cast doubt on the interpretation that the timing variations are caused by two companions. This work demonstrates that a straightforward dynamical analysis can help to test whether a best-fit companion-based model is a physically viable explanation for measured eclipse timing variations. We conclude that dynamical considerations reveal that the proposed SW Lyncis multi-body system most likely does not exist or the companions have significantly different orbital properties from those conjectured in Kim et al. (2010).

• Journal of the Korean Magnetics Society
• /
• v.1 no.1
• /
• pp.6-11
• /
• 1991

In order to investigate electronic and magnetic properties of permanent magnets, we have performed self-consistent electronic structure calculations on compounds of rare-earth and transition metals, such as $SmCo_{5},\;NdB_{6},\;NdFe_{5},\;NdFe_{4}B$. Employing the local density LMTO(linearized muffin tin orbital) band method, we have obtained the ground state parameters, such as band structures, density of states, Stoner parameters, and magnetic moments. We have also investigated interactions between d,f-electrons of Nd, Sm rare-earths and d-electrons of Fe, Co transition metals, and the s,p electrons of boron and explored effects of such interactions on the bonding mechanism and the electronic and magnetic structures in these rare-earth compounds.

• Journal of International Society for Simulation Surgery
• /
• v.3 no.2
• /
• pp.77-79
• /
• 2016

Osteoma is one of the benign tumor that occurs on the bones all over the body. Mostly the simple excision is known to be enough. However, sometimes we encounter the troublesome situation where the osteoma is located in very challenging area, which results in the recurrence. 26 year female presented with the intractable intracranial osteoma. Given the disease entity of the osteoma, the simple excision would be enough or conservative management. But this osteoma turned out to be huge and recurrent in spite of the endoscopic resections, which causes the facial disappearance accompanied by the orbital vertical dystopia. Moreover, the patient's main concern was the pain. We performed the intracranial resection of the whole lesion and reconstructed the skull base and frontal bone as well as the part of the orbital wall. In order to restore the original bony anatomy, the 3D printing model was used based on the titanium mesh. I report this unusual case of the intractable intracranial huge osteoma. This report may be helpful for the other surgeons to make a decision on their similar cases in the future.

• Journal of Astronomy and Space Sciences
• /
• v.32 no.3
• /
• pp.257-268
• /
• 2015

Characteristics of delta-V requirements for deploying an impactor from a mother-ship at different orbital altitudes are analyzed in order to prepare for a future lunar CubeSat impactor mission. A mother-ship is assumed to be orbiting the moon with a circular orbit at a 90 deg inclination and having 50, 100, 150, 200 km altitudes. Critical design parameters that are directly related to the success of the impactor mission are also analyzed including deploy directions, CubeSat flight time, impact velocity, and associated impact angles. Based on derived delta-V requirements, required thruster burn time and fuel mass are analyzed by adapting four different miniaturized commercial onboard thrusters currently developed for CubeSat applications. As a result, CubeSat impact trajectories as well as thruster burn characteristics deployed at different orbital altitudes are found to satisfy the mission objectives. It is concluded that thrust burn time should considered as the more critical design parameter than the required fuel mass when deducing the onboard propulsion system requirements. Results provided through this work will be helpful in further detailed system definition and design activities for future lunar missions with a CubeSat-based payload.

• Journal of the Korean Chemical Society
• /
• v.53 no.6
• /
• pp.671-676
• /
• 2009

Described here for the first time is an investigation on geometrical and electronic molecular structure of metol (N-methyl-p-aminophenol sulphate) as corrosion inhibitor of steel using density functional theory (DFT) calculations. Quantum chemical parameters such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap ((${\Delta}E$), Mulliken charges (($q_M$) and natural atomic (($q_n$) charge have been calculated both for gas and aqueous phases by using B3LYP/6-31G+(d,p) basis set. The relation between the inhibition efficiency and quantum chemical parameters have been discussed in order to elucidate the inhibition mechanism of the title compound.