• Journal of the Korean Chemical Society
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• v.20 no.6
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• pp.460-468
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• 1976

A theory of liquid water is developed by assuming that the molecules in the liquid state have solid-like and gas-like degrees of freedom. The spectroscopic data are used in assigning the vibrational frequencies of solid-like molecules. The calculated values of molar volume, vapor pressure, entropy, entropy of vaporization, expansion coefficient, compressibility, heat capacities at constant volume and at constant pressure, surface tension and critical point properties are all in excellent agreement with the observed data.

• Journal of the Korean Chemical Society
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• v.63 no.3
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• pp.151-159
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• 2019

The TADF properties for carbazol-dicyanobenzene, carbazol-diphenyl sulfone, carbazol-benzonitrile derivatives as OLED candidate materials are theoretically investigated using density functional theory (DFT) with $6-31G^{**}$, cc-pVDZ, and cc-pVTZ basis sets. The optimized geometries, harmonic vibrational frequencies, and HOMO-LUMO energy separations are predicted at the B3LYP/$6-31G^{**}$ level of theory. The harmonic vibrational frequencies of the molecules considered in this study show all real numbers implying true minima. The time dependent density functional theory (TD-DFT) calculations have been also applied to investigate the absorption and emission wavelength (${\lambda}_{max}$), energy differences (${\Delta}E_{ST}$) between excited singlet ($S_1$) and triplet ($T_1$) states of candidate materials.

• Journal of the Korean Chemical Society
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• v.28 no.1
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• pp.26-33
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• 1984

The rate constants for the following vibration-to-vibration energy exchange reactions have been calculated theoretically for the temperature range from 300 to 800K and for n = 2 to 5. HF(v=n) + DF(v=0) ${\to}$ HF(v=n-l) + DF(v=l) + ${\Delta}E$(a) DF(v=n) + HF(v=0) ${\to}$ DF(v=n-l) + HF(v=l) + ${\Delta}E$(b) In calculation the loosely-held, non-rigid dimer collision model and semiclassical method have been employed. The results show that the rate constants for the processes (a) are much greater than those for the processes (b). Also, it is found that the rate constants for the processes (a) increase with decreasing temperature and with increasing quantum number, while those for the processes (b) show the opposite tendencies. These findings are explained in terms of the sign and magnitude of the energy mismatch, ${\Delta}E$.

• Korean Chemical Engineering Research
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• v.48 no.5
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• pp.574-582
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• 2010

In this study, the possibility of a quartz crystal micro-balance(QCM) modification of crystallization of L-Penicillamine and D-Penicillamine with a Vapor Diffused Molecular Assembly Technique and its application to the R-(-)-Mandelic acid and S-(+)- Mandelic acid measurement was investigated. The 3-dimensional structures of L-Penicillamine and D-Penicillamine on the surface of QCM were verified to be different from each other through QCM and AFM analyses. The D-Penicillamine modified QCM had specific recognition to the R-(-)-Mandelic acid, but L-Penicillamine modified QCM had no specificity to the R-(-)-Mandelic acid and S-(+)- Mandelic acid. From these results, it was known that the QCM could be modified with various selective meterials via VDMA, and the chiral isomer such as a Mandelic acid isomer could be detected by using a modified QCM.

• Proceedings of the Korean Society for Noise and Vibration Engineering Conference
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• 2008.11a
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• pp.668-669
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• 2008

In this paper, we introduce various coarse-grained elastic network modeling (ENM) techniques as a novel computational method for simulating atomic scale dynamics in macromolecules including DNA, RNA, protein, and polymer. In ENM, a system is modeled as a spring network among representative atoms in which each linear elastic spring is well designed to replace both bonded and nonbonded interactions among atoms in the sense of quantum mechanics. Based on this simplified system, a harmonic Hookean potential is defined and used for not only calculating intrinsic vibration modes of a given system, but also predicting its anharmonic conformational change, both of which are strongly related with its functional features. Various nano and bio applications of ENM such as fracture mechanics of nanocomposite and protein dynamics show that ENM is one of promising tools for simulating atomic scale dynamics in a more effective and efficient way comparing to the traditional molecular dynamics simulation.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.9 no.5
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• pp.1150-1153
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• 2008

The coupled oscillation of multi-walled carbon-nanotube (MWCNT) oscillators consisting of (5n, 5n) CNTs was investigated by molecular dynamics simulations. The results show that the inter-wall coupling leads to frequency splits. And there are consistently three primary frequency peaks for the quadric-walled, penta-walled and hexa-walled CNT oscillators. It is independent of the wall parameters, suggesting applications as triple-frequency generators. Furthermore, at least one of the primary frequencies of a MWCNT oscillator is lower than that of its double-walled counterpart.

• Proceedings of the KAIS Fall Conference
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• 2011.12b
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• pp.398-401
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• 2011

초음파의 응용분야에는 음파 성질을 이용한 정보 측정분야와 에너지를 이용한 용접 및 가공 등을 들수 있다. 초음파 용접의 경우 저항용접이나 용융 용접을 적용할 수 없는 재료의 접합에 이용되는데 이는 모재를 음극간에 놓고 압입하면서 초음파를 발신하여 그 진동을 이용하는 용접방법이다. 압전소자의 경우 피에조 물질을 사용하는데 일반적으로 $150^{\circ}C$이상에서 분자구조의 변형을 일으켜 제 역할을 못하게 된다. 본 연구에서는 압전소자와 공구혼의 온도를 최적으로 유지하기 위하여 추가적인 공기 유로와 방열핀을 설계하여 이것이 방열성능에 미치는 영향에 대해 고찰하였다.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.10 no.1
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• pp.91-95
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• 2009

We investigated the characteristics of a capacitive nano-accelerometer based on carbon nanotube by means of classical molecular dynamics simulations. The position of the telescoping nanotube was controlled by the externally applied force and the feedback sensing was achieved from the capacitance change. Considering energy dissipation, the oscillation features of the nano-accelerometers were similar, regardless of their initial displacements. The capacitance variations, which were almost linearly proportional to the applied acceleration, were monitored within an error tolerance.

• Journal of the Korean Chemical Society
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• v.17 no.4
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• pp.240-246
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• 1973

An analytic expression for the intensity of collision-induced light scattering obstained by introducing both short-range and long-range effects on the induced anisotropy. By taking argon as a specific example, it is shown that a narrow band at small frequency shifts is caused by long-range effects, while a broad band in the far wing of the spectrum is due to short-range effects. The overall intensity is a synthesis of these two bands and does not follow a simple exponential form. As temperature increases, the intensity at large frequency shifts increases makedly, while at small frequency shifts it changes little.

• Journal of Korea Foresty Energy
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• v.18 no.2
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• pp.55-61
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• 1999

This study was carried out to investigate the influence of viscoelastic properties(or chemical composition) of a series of ethylen-viny1 acetate copolymers on impact noise and vibration damping of wood/polymer/wood sandwich composites. The impact noise and vibration damping of composites were very sensitive to the state of molecular motion of polymer. The noise and vibration damping of composites were maximum when the polymer was under the glass transition(vinylacetate 55~75%) at the test-temperature, and minimum rubbery state(vinyl-acetate 47~20%) or glassy state(vinylacetate 100~87%). The polymer under glass transition reduced the impact noise by 6~12 dB.