• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.378-381
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• 2015

To produce low cost and efficient photovoltaic cells, inorganic-organic lead halide perovskite materials appear promising for most suitable solar cells owing to their high power conversion efficiency. Most recent research showes that formamidinium lead iodide ($FAPbI_3$) with methylammonium lead bromide ($MAPbBr_3$) improves the power conversion efficiency of the solar cell to more than 18 per cent under a standard illumination because incorporated $MAPbBr_3$ makes $FAPbI_3$-relatively unstable but comparatively narrow band gap-more stable composition. In respect to first principle study, we investigated band gap of $MAPbI_3$, $FAPbI_3$, $MAPbBr_3$, $(FAPbI_3)_{0.89}-(MAPbBr_3)_{0.11}$ and 0.615(eV), 0.466, 1.197, 0.518 respectively through EDISON DFT software. These results emphasize enhancing structure stability is important factor as well as finding narrow band gap.

• Proceedings of the KIEE Conference
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• summer
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• pp.251-253
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• 2004

Nowadays, power customer has increased and new power plants have been constructed for market demands. However, increasement of power plants make power system more complex and unstable. For this reason, the stability problem is one of the most important issues in power systems. In this paper, a study on implementation of out-of-step detection algorithm is performed. The structure of digital relay is analyzed for development of out-of-step detection algorithm. DFT block which is used to extract basic frequency of voltage is analyzed to design VHDL.

• Journal of Electrochemical Science and Technology
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• v.9 no.4
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• pp.301-307
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• 2018

The current study fabricated magnetic functional reduced graphene oxide (MFRGO) by relying on ${FeCl_4}^-$ magnetic anion confined to cationic 1-methyl imidazolium. Furthermore, for improving the electrochemical performance of conductive polymer, hybrid poly ortho aminophenol (POAP)/ MFRGO films have then been fabricated by POAP electropolymerization in the presence of MFRGO nanorods as active electrodes for electrochemical supercapacitors. Surface and electrochemical analyses have been used for characterization of MFRGO and POAP/ MFRGO composite films. Different electrochemical methods including galvanostatic charge discharge experiments, cyclic voltammetry and electrochemical impedance spectroscopy have been applied to study the system performance. Prepared composite film exhibited a significantly high specific capacity, high rate capability and excellent cycling stability (capacitance retention of ~91% even after 1000 cycles). These results suggest that electrosynthesized composite films are a promising electrode material for energy storage applications in high-performance pseudocapacitors.

• Journal of Integrative Natural Science
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• v.16 no.2
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• pp.53-59
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• 2023

Lavender oil is a prolonged history in ancient medicine and has a wide range of biological effects. The lavender essential oil has 50 different constituents that have different therapeutic significance. The compounds that are separated from essential oil can be used for the anticancer treatment of non-small cell lung cancer. ROS1 is one of the major targets for NSCLC. The compounds from lavender essential oil are separated through GC-MS. From 91 compounds the top compounds that are having high retention values are taken for Molecular docking study against the ROS1 target protein. The binding affinity and the docked pose for those compounds are studied. Later, the chemical reactivity of the compounds is studied by Density Functional Theory. The potent compounds must be validated by in vivo study.

• Journal of dental hygiene science
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• v.13 no.4
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• pp.403-409
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• 2013

The purpose of this study was to evaluate the correlation between caries experience, Quantitative Light-Induced Fluorescence-Digital (QLF-D) redings and new caries activity test (Cariview) results in preschool children. Fifty-seven healthy kindergarten children (male 28, female 29) were participated this study. The calibrated dentist investigated the caries experience of children and new caries activity test. Cariview samples were incubated in the activated medium at $37^{\circ}C$ for 48 hours. All QLF-D taking and readings were performed by one experienced and trained operator under identical conditions in a dental unit chair located in a darkened room. Analysis range was limited to the maxillary and mandibular anterior teeth. QLF-D redings (white spot and dental plaque) were analysed using QLF system. The dft index had a relatively high correlation with the QLF-D redings (white spot: r=0.617, simple plaque score: r=0.500) (p<0.01). Also, there was significant correlation between dft index and the Cariview score (r=0.286) (p<0.05). However, the Cariview score had no significant correlation between dt index and ft index (p>0.05). QLF-D can be evaluated objectively the initial caries lesions and dental plaque correlated with caries experience. Therefore, QLF-D will be useful to the study of caries prediction.

• Bulletin of the Korean Chemical Society
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• v.31 no.3
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• pp.595-598
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• 2010

Ab initio and DFT molecular orbital calculations predict that acetyl radical reacts with acetylene through interactions primarily involving the SOMO of the radical and the in-plane ${\pi}$-bond of acetylene. An energy barrier (${\Delta}E_1$) of 39.6 kJ $mol^{-1}$ is predicted for the preferred anti arrangement of reactants at the CCSD(T)/cc-pVDZ//BHandHLYP/cc-pVDZ level of theory. NBO analysis reveals additional interactions between the radical SOMO and the nearby C-H ${\sigma}$-bond in acetylene worth about 10% of the total transition state interaction energy. This type of orbital interaction has not previously been observed in radical addition reactions involving C-C ${\pi}$-bonds.

• Bulletin of the Korean Chemical Society
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• v.27 no.7
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• pp.1009-1014
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• 2006

Density functional theory calculations are applied to investigate the intramolecular proton transfer in the tautomers of thymine radical cation and its hydrated complexes with one water molecule. The optimized structures and energies for 6 tautomers and 6 transition states of thymine radical cation are calculated at the B3LYP/6-311++G(d,p) level. It is predicted that the order of relative stability for the keto and enol tautomers of thymine radical cation is the same with that of the neutral thymine tautomers, though the enol tautomers are more stabilized with respect to the di-keto form in the radical cation than in the neutral state. A new channel of proton transfer from >C5-$CH_{3}$ of thymine is found to open and have the lowest energy barrier of other proton transfer processes in thymine radical cation. The roles of hydration are also investigated with thymine-water 1 : 1 complex ions. The presence of water significantly lowers the barrier of the proton transfer, which clearly shows the assisting role of hydration even with one water molecule

• Proceedings of the KIEE Conference
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• 2011.07a
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• pp.172-173
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• 2011

전력시스템 주파수는 주파수 계전기용도 이외에 전력시스템에 대용량 집중전원 및 소규모 분산전원이 연계될 때 동기 검정 계전기와 발전기 및 소내 변압기의 과여자 상태를 감지하는 V/F 계전기에서도 사용된다. 주파수 계측장치는 주파수 및 주파수 편이를 실시간으로 정확하고 신속하게 측정함으로서 정규 주파수를 유지시키고 더 나아가 사고파급방지에 대한 책무를 수행해야 한다. DFT필터는 광범위하게 사용되었으나 주파수가 편이하게 되면 오차가 발생된다. 근래 웨이브릿 변환이 새로운 주목을 받고 것은 지속적인 연구 결과, 단일 반복 방정식 형태로 연산 부담이 적어 실시간 신호 처리에 적당한 고속 반복 이산 웨이브릿 변환이 제시되었기 때문으로 생각된다. 본 논문에서는 FRDWT에 의한 주파수 추정 기법을 제시하고자 한다. 제시된 기법의 성능 평가는 발전기 내부사고와 외부사고 데이터에 의해 이루어졌다.

• Proceedings of the KSME Conference
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• 2007.05a
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• pp.521-526
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• 2007

Density functional calculations have been performed for the reactions of perfluoroalkylsilane and alkylsilane with silica surfaces. The (100) and (111) surfaces of ${\beta}-cristobalite$ are used as two possible models of the hydroxylated amorphous silica surface. This is the crystalline phase of silica with density and refractive index closest to those of amorphous silica. Moreover, two ${\beta}-cristobalite$ surfaces have the two types of silanol groups, namely the single silanols and the geminal silanols. We investigate the possible adsorption structure and formation energy of perfluoroalkylsilane and alkylsilane molecules with two type of silanol groups. The results will be compared with cluster and slab model.

• Textile Coloration and Finishing
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• v.21 no.5
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• pp.35-40
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• 2009

Computational calculations of molecular orbital and electrochemical redox/oxidation potentials are of very importance to determine the compound properties. The energy levels of molecular orbital were calculated by the density function theory (DFT) with exchange correction functional of local density approximation (LSA) based on the Perdew-Wang (PWC) setting and cyclic voltammetry.