• Proceeding of EDISON Challenge
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• 2017.03a
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• pp.376-382
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• 2017

Graphene nanoribbons with zigzag-shaped edge (zGNRs) are predicted to be magnetic insulator at the ground state, attracting significant interest in view of spintronic applications [1]. On the other hand, although they are energetically and thermodynamically more favored than zGNRs [2], graphene nanoribbons with armchair-shaped edge (aGNRs) have been less spotlighted than zGNRs due to the absence of magnetism. Herein, based on the combined density functional theory (DFT) and matrix Green's function (MGF) approach, we consider aGNRs functionalized with various molecular groups, and show that the spin polarizations develop for some of the considered aGNR edge functionalization cases. The origin of the induced magnetism will be discussed within the Lieb's theorem [3]. This work will provide a novel guidance for the development of graphene-based spintronic devices.

• Proceedings of the Korean Fiber Society Conference
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• 2003.10b
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• pp.177-178
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• 2003

Many researchers have made efforts to control the stereoregularity in radical polymerization of vinyl monomers because the physical and chemical properties of the polymer are significantly affected by the stereostructure.[1]-[4] In general, monomer design, reaction conditions(e.g. solvent, temperature, and monomer concentration), and additives can alter the stereochemistry of the radical polymerization of acrylic monomer. (omitted)

• Proceedings of the IEEK Conference
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• 2006.06a
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• pp.367-368
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• 2006

This paper presents an analytic derivation of phase measurement error. The analysis derives the measurement error caused by the finite-bit quantization of both input signals and twiddle factors used in the recursive implementation of the phasor measurement algorithm. The derivation is based on the statistical exploration of the error dynamic equations. The effect of frequency deviation and the number of DFT points are also included in the study. The analysis results are verified with the data obtained from the computer simulation by widely varying the values of error causing factors.

• Bulletin of the Korean Chemical Society
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• v.27 no.12
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• pp.2051-2054
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• 2006

The molecular structures of the ground and lowest triplet states of 2,3-diazabicyclo[2.2.1]hept-2-ene (DBH), 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO) and their fused ring derivatives are investigated with an ab initio method and the density functional theory. Unlike the singlet DBH and DBO, the azo skeletal structures of the triplet counterparts are turned out to be quite sensitive to the change of the electronic structure of the fused ring. The B3LYP C-N=N-C dihedral angles of the triplet DBH and DBO are estimated to be about 28.0 and $40.4{^{\circ}}$, respectively. The B3LYP singlet-triplet energy gaps for DBH and DBO are predicted to be 58.4 and 48.4 kcal/mol, respectively. The triplet state energy can be lowered drastically by the presence of the remote $\Pi-\Pi$ interaction as in the case of 1bb'.

• The Transactions of The Korean Institute of Electrical Engineers
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• v.57 no.12
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• pp.2139-2146
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• 2008

This paper presents a numerical algorithm for fault location estimation which used to data from both end of the transmission line. The proposed algorithm is also based on the synchronized voltage and current phasor measured from the PMUs(Phasor Measurement Units) in the time-domain. This paper has separated from two part of with/without shunt capacitance(short/long distance). Most fault was arc one-ground fault which is 75% over [1]. so most study focused with it. In this paper, the numerical algorithm has calculated to distance for ground fault and line-line fault. In this paper, the algorithm is given with/without shunt capacitance using II parameter line model, simple impedance model and estimated using DFT(Discrete Fourier Transform) and the LES(Least Error Squares Method). To verify the validity of the proposed algorithm, the EMTP(Electro- Magnetic Transient Program) and MATLAB did used.

• The Transactions of the Korean Institute of Electrical Engineers
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• v.43 no.4
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• pp.553-563
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• 1994

This paper presents a filtering method using neural networks to extract fundamental frequency components of the transient wave signals in power systems. Based on the ability of multilayer feedforward neural networks to approximate any continuous function, a neural networks mapping filter is proposed for the protective distance relaying systems to extract the effective components efficiently. A characteristic feature of this mapping filter is composed of the multilayer perceptron neural networks which are trained by using random signals and those are mapped to the DFT filtering computational structure by GDR(Generalized Delta Rule). The advantage of this approach is demonstrated by the random waves and the fault transient wave signals of EMTP(electromagnetic transients program) in power systems fault conditions. The proposed method is compared with the conventional method and the simulation results show the efficiency of the neural networks.

• Proceedings of the KIEE Conference
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• 2003.07a
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• pp.335-337
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• 2003

The protection against transient instability and consequent out-of-step condition is a major concern for the utility. The unstable system may cause serious damage to system elements such as generators and transmission lines. Therefore, out-of-step detection is essential to operate a system safely. This paper presents the Out-of-Step detection algorithm using voltage frequency variation. The digital filters based on Discrete Fourier Transforms (DFT) to calculate the frequency of a sinusoid voltage are used, and the generator angle is estimated using the variation of the calculated voltage frequency. The proposed out-of-step algorithm is based on the assessment of a transient stability using equal area criterion. The proposed out-of-step algorithm is verified and tested by using EMTP MODELS.

• Proceedings of the KIEE Conference
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• 2003.07a
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• pp.268-270
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• 2003

This paper proposes a software design and hardware implementation of Intelligent Electronic Device(IED) for power transformer. The relaying algorithm is based on DFT. The protection functions implemented include RDR with a second harmonic restraint for magnetizing inrush, OCR, OCGR, OVR, and UVR etc. The main board of IED is based on the TMS32C32 Processor. The IED was tested with relaying signals obtained for EMTP simulation package.

• Bulletin of the Korean Chemical Society
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• v.31 no.12
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• pp.3718-3722
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• 2010

Theoretical investigations are carried out on the title reaction by means of ab-initio and DFT methods. The optimized geometries, frequencies and minimum energy path are obtained at UB3LYP/6-311G(d,p) level. Single point energy calculations are performed at MP2 and MP4 levels of theory. Energetics are further refined by calculating the energy of the species with a modified Gaussian-2 method, G2M(CC,MP2). The rate constant of the reaction is calculated using Canonical Transition State Theory (CTST) utilizing the ab-initio data obtained during the present study and is found to be $5.47{\times}10^{-12}\;cm^3\;molecule^{-1}s^{-1}$ at 298 K and 1 atm.

• Journal of the Korean Chemical Society
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• v.57 no.6
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• pp.684-690
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• 2013

Since a glycerol molecule has three active sites, two ${\alpha}$ and one ${\beta}$ hydroxyl groups; it undergoes condensation by releasing water molecules to produce linear, nonlinear and heterocyclic oligomers. The Gibbs free energy (G), enthalpy (H) and internal energy (E) of 7 diglycerol, 15 triglycerol and 23 tetraglycerol isomers were calculated at B3LYP level of theory using 6-311++G(d, p) basis set, in both gas and aqueous phases. Linear oligomers, ${\alpha}{\alpha}$-diglycerol, ${\alpha}{\alpha}$, ${\alpha}{\alpha}$-triglycerol and ${\alpha}{\alpha}$, ${\alpha}{\alpha}$, ${\alpha}{\alpha}$-tetraglycerol, were found to be the most stable oligomers in aqueous phase. It was found that the stability of cyclic oligomers decreases as the size of their rings increases. Cyclic oligomers are produced by dehydration of the acyclic ones which is an endothermic reaction while its ${\Delta}G$ is negative. The dehydration reaction is less endothermic in aqueous phase.