• Bulletin of the Korean Chemical Society
• /
• 제34권2호
• /
• pp.453-459
• /
• 2013

In phtosynthetic light harvesting complexes, the electronic transition energies of chlorophylls are influenced by the Coulombic interaction with nearby molecules. Variation of the interactions caused by structural inhomogeneity in biological environment results in a distribution of disordered electronic transition energies of chlorophylls. In order to provide a practical guide to predict qualitative tendency of such distribution, we model four porphyrin derivatives including chlorophyll a molecule interacting with an external positive charge and calculate their transition energies using the time dependent density functional method. It is found that ${\pi}-{\pi}^*$ transition energies of the molecules are generally blue-shifted by the charge because this stabilizes occupied molecular orbitals to a greater extent than unoccupied ones. Furthermore, new transitions in the visible region emerge as a result of the red-shift in energy of an unoccupied Mg orbital and it is suggested that light-induced electron transfer may occur from the tetrapyrrole ring to the central magnesium when the molecules are interacting with a positive charge.

• 항공우주기술
• /
• 제9권1호
• /
• pp.98-105
• /
• 2010

고속푸리에변환(Fast Fourier Transform)은 이산푸리에변환(Discrete Fourier Transform)의 주기적으로 반복되는 연산을 생략하여 그 속도를 향상시킨 연산방법이다. Radix-2 FFT는 그 정의에 따라 함수 재귀호출에 의해 구현될 수 있는데 이 방법은 스택복사 과정의 시간소모 때문에 고속동작이 어렵게 된다. 이를 극복하기 위해 신호점을 연산순서에 맞게 미리 재배열하고 배열된 신호점을 나비연산하는 방법으로 고속연산을 구현할 수 있다. 이 논문은 신호점 재배열 방법에 의한 Radix-2 FFT의 고속연산에 착안하여 Radix-3 FFT에 신호점 재배열 방식을 적용해 보고 그 타당성에 관해 고찰하였다.

• Applied Science and Convergence Technology
• /
• 제23권5호
• /
• pp.273-278
• /
• 2014

Using ab initio calculations, the effects of uniaxial, biaxial, and hydrostatic strains on the magnetocrystalline anisotropy of $L1_0$-orderd FePt and CoPt alloys were systematically investigated. Interestingly, the rates and the signs of magnetocrystalline anisotropy changes of FePt and CoPt were determined by the directions and dimensions of strains. The calculation results are consistent with the previous experimental observations and are expected to provide directions to tailor magnetic properties of various types of $L1_0$-ordered FePt and CoPt systems.

• EDISON SW 활용 경진대회 논문집
• /
• 제5회(2016년)
• /
• pp.140-146
• /
• 2016

Using density functional Theory, we studied local structure of liquid ethylene glycol and 1,3-propanediol. For both liquid, making intramolecular hydrogen bonding is not preferred, because relative energy between with and without intramolecular hydrogen bond is only -1.95kcal/mol, which is far less than intermolecular hydrogen bonding energy, about -7.5kcal/mol. Also, hydrogen bond induce polarization of hydroxyl group and make $2^{nd}$ hydrogen bond more stronger. This effect was small in intramolecular hydrogen bond of ethylene glycol. When considering energy per hydrogen bond, making only one intermolecular hydrogen bond for ethylene glycol pair is energetically favored, while two intermolecular hydrogen bond can be formed in 1,3-propanediol pair.

• EDISON SW 활용 경진대회 논문집
• /
• 제5회(2016년)
• /
• pp.336-338
• /
• 2016

Recent multifunctional two-dimensional material research has triggered huge interests in various modifications for substitution of atoms. Instead of novel metals used as the most popular catalysts, nonprecious transition metals are promising candidates for efficient oxidation-reduction transfers. The recent discovery of $Co@C_2N$ has an alternate possiblity as catalysts for the ORR(Oxygen Reduction Reaction) in DSSc(Dye Sensitized Solar Cell) and OER(Oxygen evolution cobalt oxides). Here we report spin-polarized DFT calculations of the structure doped Iron that is one of ferromagnetism atoms like Co to provide a basic desciption of the ferromagnetism of the elemental metals. The spin-density-funtional results present the most stable state energetically is when having pairwise up/down spin.

• 대한전기학회:학술대회논문집
• /
• 대한전기학회 2003년도 하계학술대회 논문집 D
• /
• pp.2106-2108
• /
• 2003

단상 또는 3상의 AC 전원의 전류나 전압 또는 전력을 계측하기 위해 Analog Signal들을 Digital Signal로 변환하여 특정 Algorithm의 연산을 수행하여 결과를 얻는 과정을 Microprocessor를 이용하여 처리하는 방법은 산업현장이나 연구개발에서 흔히 사용하는 방법이다. 본 논문에서는 Microprocessor를 이용하여 보편화된 3가지의 계측 Algorithm인 DFT, True RMS, Summation Algorithm을 사용하여 동일 System에 3상 AC의 전류 부하를 일정 범위에서 가변 하여 인가시키면서 계측 값을 사용하여 Algorithm의 계측 결과의 오차율과 연산에 소요되는 시간과 외부 잡음인 Surge, Impulse, 정전기, 방파, 고조파에 대한 System의 처리 효율을 연구 하였다.

• 조명전기설비학회논문지
• /
• 제28권7호
• /
• pp.81-90
• /
• 2014

This paper proposes new arc algorithm to detect series quasi-arc. This algorithm analyzes odd and even harmonics until 9th using discrete fourier transform (DFT) and detect series arc comparing RMS values of load current. Resistors, lights, dimmer and vacuum cleaner which can be distinguished linearity load and quasi arc load are adopted to perform experiments. This algorithm is confirmed to emulate arc detecting with measuring current data.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2009년도 제38회 동계학술대회 초록집
• /
• pp.360-360
• /
• 2010

Very initial stage of oxidation process of Si (001) surface was investigated using large scale molecular dynamics simulation. Reactive force field potential was used for the simulation owing to its ability to handle charge variation associated with the oxidation reaction. To know the detail mechanism of both adsorption and desorption of water molecule (for simulating wet oxidation), oxygen molecule (for dry oxidation) and their atom constituents, interaction of one molecule with Si surface was carefully observed. The simulation is then continued with many water and oxygen molecules to understand the kinetics of oxide growth. The results show that possibilities of desorption and adsorption depend strongly on initial atomic configuration as well as temperature. We observed a tendency that H atoms come relatively into deeper surface or otherwise quickly desorbed away from the silicon surface. On the other hand, most oxygen atoms are bonded with first layer of silicon surface. We also noticed that charge transfer is only occur in nearest neighbor regime which has been pointed out by DFT calculation. Atomic structure of the interface between the oxide and Si substrate was characterized in atomic scale.

• Bulletin of the Korean Chemical Society
• /
• 제20권7호
• /
• pp.809-814
• /
• 1999

Computations are reported for the very floppy cumulenones H2CnO (n = 3-7). The structures, harmonic frequencies and dipole moments are computed using the DFT and MP2 methods. H2C6O and H2C7O are treated for the first time. The carbon skeletons in ground states of these molecules with smaller number of carbon atoms are found to be bent, but very floppy. Those of the cumulenones with higher number of carbon atoms are predicted to be nearly linear. All the molecules are predicted to be of Cs symmetry by the present results. Good agreement with the available experimental observations is obtained.

• Journal of Electrochemical Science and Technology
• /
• 제12권3호
• /
• pp.365-376
• /
• 2021

Two arylamino substituted mercaptoimidazole derivatives namely 4,5-dimethyl-1-(phenylamino)-1H-imidazole-2(3H)-thione (I1) and 4,5- dimethyl-1-((p-chlorophenyl)amino)- 1H-imidazole-2(3H)-thione (I2) were synthesized and investigated as corrosion inhibitors for carbon steel in 0.5 M HCl solution by means of electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, ATR-FTIR spectroscopy and SEM. The results showed that the investigated mercaptoimidazole derivatives act as mixed type inhibitors and inhibition efficiency follows the I2>I1 order. Adsorption of inhibitors on metal surface was found to obey the Langmuir adsorption isotherm. Thermodynamic parameters revealed that adsorption of the inhibitors has both physisorption and chemisorption adsorption mechanism. Electrochemical test results were supported by quantum chemical parameters obtained from DFT calculations.