• Journal of Biomedical Engineering Research
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• v.11 no.2
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• pp.289-294
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• 1990

In this paper, for acoustic source reconstruction using angular frequency propagation method, the extended Prony method is propsed which is useful due to not having the inherent property of DFT. The simulation is carried out and its improved results are shown explicitly by comparing with DFT case.

• Bulletin of the Korean Chemical Society
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• v.29 no.11
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• pp.2152-2156
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• 2008

• Bulletin of the Korean Chemical Society
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• v.33 no.7
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• pp.2407-2410
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• 2012

• Journal of Bio-Environment Control
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• v.6 no.3
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• pp.190-197
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• 1997

This study was conducted to determine the optimum hydroponic system and nutrient solution for promoting the growth and flowering of hydroponically grown carnation. DFT (deep flow technique) and NFT (nutrient film technique) systems were employed and four kinds of nutrient solution, which are Cooper solution, Yamasaki solution, balanced nutrient solution by Japanese Horticultural Experiment Station and PTG solution in the Netherlands were used and compared. pH was lowest in the PTG solution compared to the other nutrient solutions used. Plant height was highest in the DFT system in the plot of PTG solution as of 53.0 cm at 88 days after transplanting, while lowest in NFT system with Cooper solution. Stem diameter was more thickened in NFT system with PTG solution as of 7.2 mm at 88 days after transplanting. Days to flowering was shortened to 122.3 days in NFT system when PTG solution was used. This results suggested a combination of NFT system with PTG solution as optimum hydroponic system and nutrient solution for cut carnation production. Further trials as to the management of nutrient solution by glowing stages should be followed.

• Bulletin of the Korean Chemical Society
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• v.21 no.5
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• pp.510-514
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• 2000

Molecular hydrogen dimer, ($H_2)_2$ is a weakly bound van der Waals complex. The configuration of two hydrogen molecules and the potential well structure of the dimer have been the subjects of various studies among chemists and astrophysicists. In this study, we used DFT, MCG2, and MCG3 methods to determine the structure and energy of the molecular hydrogen dimer. We compared the results with previously reported ab initio method results. The ab initio results were also recalculated for comparison. All optimized geometries obtained from the MP2 and DFT methods are T-shaped. The H-H bond lengths for the dimer are almost the same as those of monomer. The center-to-center distance depeds on the levels of theory and the size of the basis sets. The bond lengths of the $H_2$ molecule from the MCG2 and MCG3 methods are shown to be in excellent agreement with the experimental value. The geometry of optimized dimer is T-shaped, and the well depths for the dimerization potential are very small, being 23 $cm-^1$ and 27 $cm-^1$ at the MCG2 and MCG3 levels, respectively. In general the MP2 level of theory predicts stronger van der Waals than the DFT, and agrees better with the MCG2 and MCG3 theories.

• Journal of the Korean Chemical Society
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• v.55 no.3
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• pp.354-363
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• 2011

Quantum-chemistry study was explored to investigate the electronic structures, absorption and phosphorescence mechanism, as well as electroluminescence (EL) properties of three red-emitting Ir(III) complexes, $(fpmqx)_2Ir$(L) {fpmqx=2-(4-fluorophenyl)-3-methyl-quinoxaline; L=triazolylpyridine (trz) (1); L=picolinate (pic) (2) and L=acetylacetonate (acac) (3)}. The calculated results show that the HOMO distribution for 1 is mainly localized on trz moiety due to its stronger ${\pi}$-electron acceptor ability, and HOMO for 2 and 3 is the combination of Ir d- and phenyl ring ${\pi}$-orbital. The higher phosphorescence yields and differences among 1-3 are investigated in this paper. In addition, the reasons of higher EL efficiency of 2 than 1 and 3 have been rationalized.

• Journal of the Korea institute for structural maintenance and inspection
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• v.11 no.3
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• pp.87-94
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• 2007

A structural dynamic analysis can be divided into a time domain analysis and a frequency domain analysis. The time domain analysis makes use of a direct integration method or a mode superposition method and the frequency domain analysis applies a DFT method. Generally the DFT method is more effective method in case of calculating response of periodic excitation. But in case of transient excitation exact solution can not be acquired. So, by modifying the response or increasing the period accuracy of solution can be enhanced. Accordingly this study analyzed dynamic responses of structures under aperiodic moving load in time domain and frequence domain. Consequently it is concluded that exact solution would be get enough using DFT method by increasing the duration of free vibration or modifying the dynamic response.

• Journal of the Korean Chemical Society
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• v.53 no.5
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• pp.499-504
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• 2009

Metals have often played important roles to some enzymatic reactions that are essential to biological processes. Therefore many scientists have studied the reaction mechanisms of catalytic reactions in metaloenzymes for many years. Methane MonoOxygenase (MMO) is an enzyme that oxidize methane to methyl alcohol. Recently Tolman et al. studied a model reaction for MMO, which is a hydroxide transfer reaction in Bis-($\mu$-oxo)-dicopper complex, and suggested several possible mechanisms. Later a two-step mechanism, which is hydrogen transfer followed by hydroxide rebound, was proposed from theoretical studies. In this study we calculated the reactant, product, and the transition state structures, and energetics of the first hydrogen transfer reaction using various DFT methods including recently developed the MO6 family of DFT, namely, MO6, MO6L, and MO6-2X. We found that the M06/6-31G(d,p)/LANL2DZ method reproduce the experimental XRD structure of reactants very well. The TS structures, barrier heights, and reaction energies depend very much on the size of the basis sets.

• Journal of the Korean Society of Industry Convergence
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• v.25 no.3
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• pp.423-431
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• 2022

The UPS(Uninterruptible Power Supply) system operates in the battery charging mode when the grid is normal, and in the UPS mode, which is the battery discharge mode when a grid error occurs. Since the UPS must supply the same voltage as the grid to the load within 4 [ms] in case of a grid error, the switching time and power recovery time should be short when controlling the output voltage and current of the UPS, and the power failure detection time is also important. The power outage detection algorithm using DFT(Discrete Fourier Transform) proposed in this paper compares the grid voltage waveform with the voltage waveform including the 9th harmonic generated through DFT using Schmitt trigger to detect power outage faster than the existing power outage monitoring algorithm. There are advantages. Therefore, it is possible to supply instant and stable power when switching modes in the UPS system. The multi-power-applied UPS system proposed in this paper uses DFT, which is faster than the conventional blackout monitoring algorithm in detecting power failure, to provide stable power to the load in a shorter time than the existing power outage monitoring algorithm when a system error occurs. The detection method was applied. The changeover time of mode switching was set to less than 4 [ms], which is 1/4 of the system cycle, in accordance with KSC 4310 regulation, which was established by the Industrial Standards Council on the regulation of uninterruptible power supply. A 10 [kW] UPS system in which commercial voltage, vehicle generator, and auxiliary diesel generator can be connected to each of the proposed transfer devices was constructed and the feasibility was verified by conducting an experiment.

• 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.