• Korean Journal of Mineralogy and Petrology
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• v.34 no.2
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• pp.121-131
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• 2021

Magnesium (Mg) present in carbonate minerals as impurities has been used as a geochemical proxy to infer the environmental conditions where the minerals precipitated. The reliability of Mg geochemical proxies requires fundamental understanding of Mg incorporation into minerals based on accurate speciation of Mg ²⁺ in the crystal structure, which is determined mainly by application of X-ray absorption spectroscopy (XAS). However, high uncertainties are involved in interpreting the XAS spectra of minerals containing trace amount of Mg ²⁺. Because density function theory (DFT) can predict an XAS spectrum for a crystal structure, DFT calculations can reduce the uncertainties in the interpretation of the XAS spectrum. In this study, we calculated ab initio Mg K-edge absorption spectra of Mg silicates and (hydr)oxides based on DFT and analyzed the correlation between the calculated spectra and Mg structural parameters. Our ab initio Mg K-edge absorption spectra well reproduced the key features of the experimental spectra. The absorption-edge positions of the calculated spectra showed the weak positive correlation with the average Mg-O bond distance or Mg effective coordination number. The current study shows that DFT-based core-level spectroscopy method is a powerful tool in providing standard Mg K-edge spectra of diverse Mg minerals and determining the Mg chemical species within carbonate minerals.

• Journal of the Korea Institute of Information and Communication Engineering
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• v.17 no.4
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• pp.789-796
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• 2013

It is known that the detection of hopping signals without any information about hopping duration and hopping frequency is rather difficult. This paper considers the blind detection of hopping signal's information such as hopping duration and hopping frequency from the sampled wideband signals. In order to find hopping information from the wideband signals, multiple narrow-band filters are required in general, which leads to huge implementation complexity. Instead, this paper employs the polyphase DFT(discrete Fourier transform) filterbank to reduce the implementation complexity. This paper propose hopping signal detection algorithm from the polyphase DFT filterbank output. Specifically, based on the binary image processing, the proposed algorithm is developed to decrease the memory size and H/W complexity. The performance of the proposed algorithm is evaluated through the computer simulation and FPGA (field programmable gate array) implementation.

• 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.

• Proceedings of the KIEE Conference
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• 2009.07a
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• pp.2249_2250
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• 2009

전력계통이 대규모, 다양화됨에 따라 계통의 안정화를 위한 광역보호계전 지능화 기술 개발이 요구되고 있다. 이를 위해서 네트워크 기반 주파수 모니터링 및 고장예측 시스템 개발 분야에 관심이 증대되고 있다. 본 논문은 정확한 주파수 계측을 위해서 요소기술로 필수적으로 사용해야하는 DFT 필터의 크기 응답, 위상 응답 등에 대해 연구하였다.

• Proceedings of the IEEK Conference
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• 2001.06d
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• pp.143-146
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• 2001

본 논문에서는 다 채널 페이저 연산 장치를 전용하드웨어로 구현하기 위한 설계 구조에 대하여 제시하였으며, 이를 연산량이 많은 곱셈기를 시분할에 의해 공유하는 구조를 제시하였다. 또한 페이저 측정을 위한 Sliding-DFT 알고리즘을 순환 구현할 경우의 근사구현 오차에 관한 정량적인 연구를 수행하였다. 이러한 오차 영향의 해석을 기반으로 하여 곱셈기 공유 구조를 적용한 페이저 연산 장치를 설계하고, 설계한 하드웨어의 내부동작을 보여주는 시뮬레이션을 통해 설계의 정확성을 확인하였다

• 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 academy of Pediatric Dentistry
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• v.43 no.2
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• pp.151-157
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• 2016

The purpose of this study was to evaluate the relationship between obesity and dental caries in young children. The subjects were 769 children aged 3 to 6 years, in Iksan, Korea. Body mass index (BMI) and decayed and filled primary teeth (dft) were recorded. Children were classified into four groups (underweight, normal, obese at risk, and obese) according to their BMI percentile. The data of 754 participants, excluding 15 underweight children, were analyzed. The mean dft index was 3.39. There were no significant differences in the number of caries according to gender. The dft index increased significantly with age, with a sharp increase between ages 4 and 5. Children in the obese at risk and obese groups had more caries than those in the normal group. However, there were no statistically significant differences in dft index values between BMI-categorized groups except in 3-year-olds. These findings suggest that there is no significant connection between obesity and dental caries in primary teeth.

• Journal of the Semiconductor & Display Technology
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• v.6 no.4
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• pp.65-68
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• 2007

An epitaxial NiSi structure on Si (001) substrate was studied by using density functional theory (DFT). Orhorhombic and B2-NiSi structures were compared first. B2 structure was further considered as it has same crystal structure as Si and the lattice mismatch between B2 and Si is small, compared to orthorhombic-NiSi. The lattice parameters of x- and y-direction in B2-NiSi structure were modified to match with those in Si (001). The size reduction of the lattice parameter of B2-NiSi to match with that of Si increased the lattice parameter of z-direction by 10.5%. Therefore, we propose that an optimum structure of NiSi for epitaxial growth on Si (001) is a tetragonal structure.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.275-285
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• 2014

Dipyrene-based fluorescent chemosensor(분자 1)가 개발되었다. 분자 1은 여러 금속이온 중 $Cu^{2+}$와 $Hg^{2+}$의 fluorescent chemosensor로서 센싱할 수 있고, excimer-switch off mechanism에 따라 $Cu^{2+}$와 $Hg^{2+}$ 금속이온을 감지한다. Ground state와 excited state에 대한 DFT와 TD-DFT 방법을 통해 분자 1의 $Hg^{2+}$에 대한 형광 turn on/off을 확인하고, 구조변화에 따른 molecular orbital을 계산하였다. 계산결과 분자 1은 excited state에서 excimer를 형성할 수 있으나 $1+Hg^{2+}$는 excimer를 형성하지 못함을 알 수 있었다. 여기서 우리는 분자 1과 $Hg^{2+}$ 금속이온 결합에 대하여 실험값과 비교 분석하여 그 메커니즘 조사하였다.

• Journal of the Korean Chemical Society
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• v.45 no.3
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• pp.207-212
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• 2001

DFT calculations have been performed on several substituted 1,4-diaza-1,3-butadienes (1,4-DABs) with electron donating and withdrawing groups at the terminal two nitrogens to investigate the reactivity of Diels-Alder reaction with acrolein. The calculated FMO (Frontier Molecular Orbital) energies for the optimized 1,4-disubstituted-1,4-DABs have been used to explain both normal and inverse electron demand Diels-Alder reactions. It is shown that the electron donating and withdrawing substituents lead to the normal(HOMO diene controlled) and inverse electron demand (LUMO diene controlled) Diels-Alder reactions, respectively.