• 공업화학
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• 제23권6호
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• pp.583-587
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• 2012

모노-디알킬 아미노 또는 디-디알킬 아미노 기능기를 분자 내에 갖는 6종의 새로운 아미노알킬 포스폰산 또는 아미노알킬 포스핀산 유도체들을 합성하고, 그들의 연기밀도를 측정하였다. 이 화합물들은 아민 및 알데히드에 아인산 또는 하이포 아인산을 첨가하여 한 단계로 반응시켜 인산에 한 개 또는 2개의 아미노기를 갖는 화합물로서 거의 정량적으로 90-98.6%의 수율을 얻었다. 이들의 연기밀도 시험은 ASTM E 662의 방법으로 측정하였으며, 시험결과 연기밀도 (Ds)값이 224.5~256.6으로 측정되었으며, 인산구조에 2개의 아미노기를 갖는 화합물이 1개의 아미노기를 갖는 화합물 보다 연기밀도가 감소되었다. 또한 아미노기에 연결된 알킬기의 탄소수와 연기밀도 사이에는 특별한 관련이 없었다.

• 한국자기학회지
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• 제21권1호
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• pp.1-4
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• 2011

정육면체 전이금속 산화물 FeO, MnO의 자기적 상호작용을 제1원리의 범밀도함수법을 이용하여 계산하였다. 그 결과, 모두 초교환작용으로 인해 반강자성적 상호작용이 가장 낮은 에너지를 가지고 있었다. 자기이방성은 반강자성 스핀 배열의 FeO 클러스터에서만 발견되었다. 그 원인은 <111> 방향으로 각운동량을 가지는 3d down-spin 전자의 스핀-궤도 결합에 기인하였다.

• 한국응용과학기술학회지
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• 제22권4호
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• pp.299-305
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• 2005

In this study, we designed color of tunable and high efficient organic materials using the quantum dynamics and the semi-empirical calculation, and applied this results to the fabrication of organic light-emitting diodes. Also we optimized the molecular structure of phosphorescent materials and the energy transfer from a host to a dye which makes organic light-emitting diodes improve. Using quantum dynamics method, the molecular structures of ligand only and the whole metal chelate were optimized, and these energy levels were calculated. From this test results, we could understand the emission mechanism of phosphors with various ligands as well as design the proper ligands reducing the T-T annihilation and the carrier lifetime. We also could design ligands with various colors using this test method.

• EDISON SW 활용 경진대회 논문집
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• 제6회(2017년)
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• pp.457-462
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• 2017

A linear carbon chain with pure sp hybridization has been intensively studied for the application of its intrinsic electrical properties to electronic devices. Owing to the high chemical reactivity derived from its unsaturated bond, encapsulation by carbon nanotubes (CNT) is provided as a promising method to stabilize the geometry of the linear carbon chain. Although the influence of CNT on the carbon chain has extensively been studied in terms of both electronic structure and geometries, the electron transport properties has not been discussed yet. In this regard, we provide the systematic atomic-scale analyses of the properties of the linear carbon chain within CNT based on a computational approach combining density-functional theory (DFT) and matrix green function (MGF) method. Based on the DFT calculations, the influence of CNT on electronic structures of the linear carbon chain is provided as well as its electrical origin. Via MGF calculations, we also identify the electron transport properties of the carbon chain - CNT complex.

• 대한안전경영과학회지
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• 제1권1호
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• pp.259-272
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• 1999

In order to enhance the selectivity, productivity and yield of methyl fructoside, which was synthesized by enzymatic glycosylation of sucrose and methanol solution, controlling of surface property of solid support using different immobilization procedures optimized microenvironment of immobilized invertase. Silanization and polyethylene imine coating methods were adopted to give a hydrophobic and hydrophilic environment of immobilized invertase. As a result, polyethyleneimine coating method gave higher loading of enzyme, effective activity, and relative activity than silanization method, because it brought on increasing the functional density of amino group and enhancing the conservation of activity by regulating of hydrophilicity. And then, hydrophilic environment was possible to restraint the assessing of methyl fructoside molecule, which was more hydrophobic than sucrose, fructose, and glucose molecule in the reaction mixture, into .the active site of immobilizedinvertase. Consequently, hydrophilic microenvironment of immobilized invertase by polyethyleneimine coating obtained higher yield and productivity with increasing conversion than silanized and native invertase. Thus, this procedure optimized the microenvironment of immobilized invertase suitable for the enzymatic synthesis of methyl fructoside.

• 반도체디스플레이기술학회지
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• 제16권1호
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• pp.52-58
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• 2017

Graphene oxide (GO)/carboxylated styrene-butadiene rubber (XSBR) nanocomposites with various contents of GO were prepared by a latex compounding method. It has been confirmed that the functional groups of GO and the hydrogen bonds between GO and XSBR are existed. It can be seen that the scorch time ($t_{s2}$), which is the measurement of incipient vulcanization of rubber, showed a delay after the addition of GO. Field emission scanning electron microscopy was employed to confirm the uniform dispersion of filler in the matrix. Indeed, with increasing fillers loading, the torque, tensile strength, thermal stability and crosslink density of obtained nanocomposites were improved. These results were correlated to the better dispersion of fillers through the rubber matrix.

• Bulletin of the Korean Chemical Society
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• 제21권3호
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• pp.300-304
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• 2000

The B3LYP method based on the density functional theory(DFT) is shown to be much better than the ab initio MP2 method for structural determination of diphosphadithiatetrazocine systems having transannular S--S bonding. The presence of bonding between the two sulfur atoms across the cyclic ring is theoretically confirmed in the case of the neutral diphosphadithiatetrazocine. The S--S dobding disappears in the ionized species. The planarity of the dicationic heterocyclic ring system turns out to be closely associated with the $\pi-electron$ delocalization over the entire ring as well as the N-S-N bonds, which become stiffened upon ionizaiton. In the case of dianionic species, the chair-boat and chair conformers are nearly degenerate and far more stable than the crown conformer.

• International Journal of Internet, Broadcasting and Communication
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• 제15권3호
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• pp.239-245
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• 2023

In this research, our objective was to investigate the efficacy of electrostatic precipitation in capturing mist particles. We assumed that it could be helpful in multi-functional facilities and similar environments where both humidification and dehumidification are required. We derived the air density of the humidified air based on its properties using Dalton's law. The analysis was performed to evaluate the collection efficiency of capturing mist aerosols of various sizes. As a result, we revealed that under the conditions of a dry-bulb temperature of 26.0℃ and relative humidity of 8%, the system achieved a collection efficiency of 99.999% or more for aerosols larger than 2.5㎛. These results indicate that electrostatic precipitation technology shows great promise as an effective method for capturing mist particles.

• 전기화학회지
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• 제11권4호
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• pp.268-272
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• 2008

본 연구에서는 $LiFePO_4$의 입자크기를 조절함으로써 우수한 전극특성을 나타낼 수 있도록 최적의 입자크기($50{\sim}100\;nm$)를 가지는 $LiFePO_4$ 양극 활물질을 전기방사법을 이용하여 합성하였다. XRD 분석결과 FeP, $Fe_2P$ 등의 불순물이 존재하지 않는 Pnma의 공간군을 가지는 잘 발달된 사방정 구조의 $LiFePO_4$가 합성됨을 확인하였으며, SEM 분석을 통하여 시료의 입자형태 및 크기를 관찰하였다. $0.1\;mA/cm^2$의 전류밀도와 $2.8{\sim}4.0\;V$의 전위영역에서 충 방전 테스트 수행시 135 mAh/g의 초기 방전용량을 나타내었으며, 50 싸이클 후에도 99.9% 이상의 용량 보존율을 보이는 우수한 싸이클 특성을 나타내었다.

• Bulletin of the Korean Chemical Society
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• 제33권2호
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• pp.641-646
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• 2012

We used the hybrid density-functional (B3LYP/6-31G(d,p)) method to analyze the substitution patterns of $C_{20}H_{18}X_2$ derivatives (X = F, Cl, Br, or OH) obtained as disubstituted $C_{20}H_{20}$ cages. Our results suggest that the cis-1 regioisomers (1,2-dihalo derivatives) are less stable than the trans-1 regioisomers (1,20-dihalo derivatives), whereas in the case of the dihydroxy derivatives, the cis-1 regioisomer is more stable than the trans-1 regioisomer. This implies that in the dihalo-induced strain cages of $C_{20}H_{18}X_2$, the strain effect would affect the relative energies, while in the dihydroxide, the hydrogen bonds have a stronger effect on the relative energies in cis-1 regioisomer than the strain effect do. Thus this supports the experimental result in which the bisvicinal tetrol was of particular preparative-synthetic interest as a substitute for the lacking bisvicinal tetrabromide. Further, the topologies of the HOMO and LUMO characteristics of all $C_{20}H_{18}Cl_2$ and $C_{20}H_{18}Br_2$ regioisomers with the same symmetry are same, but they are different from those of $C_{20}H_{18}F_2$ and $C_{20}H_{18}(OH)_2$. This indicates that the five regioisomers of each $C_{20}H_{20}$ disubstituted derivative will have an entirely different set of characteristic chemical reactions.