• Applied Chemistry for Engineering
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• v.23 no.6
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• pp.583-587
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• 2012

Six kinds of new aminoalkyl phosphonic acid or aminoalkyl phosphinic acid derivatives with mono-dialkylamino, or di-dialkylamino functional groups in the molecule were synthesized and their smoke densities were tested. The aminoalkyl phposphonic acid or aminoalkyl phosphinic acid derivatives were synthesized with quantitative yields of 90~98.6% by one step reaction of the phosphorus acid or hypo phosphorous acid with amine and aldehyde. The smoke density was measured by the ASTM E 662 method. Values of the smoke density were obtained from 224.5 to 256.6. The smoke density of the compounds with two aminoalkyl structures decreased more than that of compounds with one aminoalkyl structure. In addition, there was no correlation between the smoke density and the number of carbon atoms in the alkyl group attached to the amino group.

• Journal of the Korean Magnetics Society
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• v.21 no.1
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• pp.1-4
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• 2011

We have studied magnetic structure and magnetic anisotropy energy of cubic transition metal mono-oxide cluster FeO and MnO using OpenMX method based on density functional method. The calculation results show that the antiferromagnetic spin arrangement has the lowest energy for FeO and MnO due to the superexchange interactions. The magnetic anisotropy is only found for antiferromagnetically ordered FeO cluster, since occupied electron of 3d down-spin level induces the spin-orbit couplings with <111> directed angular momentum.

• Journal of the Korean Applied Science and Technology
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• v.22 no.4
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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.

• Proceeding of EDISON Challenge
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• 2017.03a
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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.

• Journal of the Korea Safety Management & Science
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• v.1 no.1
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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.

• Journal of the Semiconductor & Display Technology
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• v.16 no.1
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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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• v.21 no.3
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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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• v.15 no.3
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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.

• Journal of the Korean Electrochemical Society
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• v.11 no.4
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• pp.268-272
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• 2008

$LiFePO_4$ material was synthesized by electrospinning method to obtain optimal particle size($50{\sim}100\;nm$) without carbon coating or ball milling. This material showed an orthorthombic structure with Pnma space group without any impurities, such as FeP or $Fe_2P$, in the XRD pattern. The particle morphology and particle shape were observed by SEM analysis. Li/$LiFePO_4$ cell showed a high initial discharge capacity of 135 mAh/g, at current density of $0.1\;mA/cm^2$ with a cut-off voltage of 2.8 to 4.0V. This cell exhibited a perfect cycle performance over 99.9% cycle retention rate up to 50 cycles.

• Bulletin of the Korean Chemical Society
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• v.33 no.2
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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.