• Title/Summary/Keyword: DFT-based

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Distinct Mechanisms of DNA Sensing Based on N-Doped Carbon Nanotubes with Enhanced Conductance and Chemical Selectivity

  • Kim, Han Seul;Lee, Seung Jin;Kim, Yong-Hoon
    • Proceedings of the Korean Vacuum Society Conference
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    • 2014.02a
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    • pp.415.1-415.1
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    • 2014
  • Carrying out first-principles calculations, we study N-doped capped carbon nanotube (CNT) electrodes applied to DNA sequencing. While we obtain for the face-on nucleobase junction configurations a conventional conductance ordering where the largest signal results from guanine according to its high highest occupied molecular orbital (HOMO) level, we extract for the edge-on counterparts a distinct conductance ordering where the low-HOMO thymine provides the largest signal. The edge-on mode is shown to operate based on a novel molecular sensing mechanism that reflects the chemical connectivity between N-doped CNT caps that can act both as electron donors and electron acceptors and DNA functional groups that include the hyperconjugated thymine methyl group[1].

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Solid-Electrolyte Interphase in the Spinel Cathode Exposed to Carbonate Electrolyte in Li-Ion Battery Application: An ab-initio Study

  • Choe, Dae-Hyeon;Gang, Jun-Hui;Han, Byeong-Chan
    • Proceedings of the Korean Institute of Surface Engineering Conference
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    • 2017.05a
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    • pp.169-169
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    • 2017
  • Due to key roles for the electrochemical stability and charge capacity the solid-electrolyte interphase (SEI) has been extensively studied in anodes of a Li-ion battery cell. There is, however, few of investigation for cathodes. Using first-principles based calculations we describe atomic-level process of the SEI layer formation at the interface of a carbonate electrolyte and $LiMn_2O_4$ spinel cathode. Furthermore, using beyond the conventional density functional theory (DFT+U) calculations we examine the work function of the cathode and frontier orbitals of the electrolyte. Based on the results we propose that proton transfer at the interface is an essential mechanism initiating the SEI layer formation in the $LiMn_2O_4$. Our results can guide a design concept for stable and high capacity Li-ion battery cell through screening an optimum electrolyte fine-tuned energy band alignment for a given cathode.

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Development of magnetism in armchair graphene nanoribbons with edge functionalizations: A first-principles study

  • Shin, Dongjae;Kim, Yong-Hoon
    • 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.

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FFT-based Spectral Analysis Method for Linear Discrete Structural Dynamics Models with Non-Proportional Damping (비 비례적 감쇠를 갖는 선형 이산 구조동력학 모델에 대한 FFT-활용 스펙트럴해석법)

  • Lee U-sik;Cho Joo-yong
    • Journal of the Korean Society for Railway
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    • v.9 no.1 s.32
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    • pp.63-68
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    • 2006
  • This paper proposes a fast Fourier transform(FFT)-based spectral analysis method(SAM) for the dynamic responses of the linear discrete dynamic models with non-proportional damping. The SAM was developed by using discrete Fourier transform(DFT)-theory. To verify the proposed SAM, a three-DOF system with non-proportional viscous damping is considered as an illustrative example. The present SAM is evaluated by comparing the dynamic responses obtained by SAM with those obtained by Runge-Kutta method.

Noise Cancellation System Based on Frequency Domain Adaptive Filter Using Modified DFT Pair

  • Nakanishi, Isao;Nakamura, Youichi;Itoh, Yoshio;Fukui, Yutaka
    • Proceedings of the IEEK Conference
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    • 2000.07a
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    • pp.225-228
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    • 2000
  • It is well known that a Frequency Domain Adaptive Filter (FDAF) converges faster than a Time Domain Adaptive Filter (TDAF) even when the input signal is colored such as a speech signal. We have proposed the FDAF using the Modified Discrete Fourier Transform Pair (MDFTP) and its realization and effectiveness has been confirmed through the computer simulations. In this paper, we apply the FDAF using the MDFTP to the noise cancellation system. The proposed system is based on the Adaptive Line Enhancer (ALE) and utilizes single microphone; therefore it is suitable for the portable electronic equipment. Moreover, we propose to utilize the MDFT for detecting of the pitch in the speech because the number of data points in the MDFT must be equal to the pitch to confirmed that the noise can be removed to near the level of SNR.

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A Study on the Out-of-Step Detection Algorithm using Voltage Frequency Variation (전압의 주파수 변화를 이용한 동기탈조 검출 알고리즘에 관한 연구)

  • So, K.H.;Heo, J.Y.;Kim, C.H.
    • 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.

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A Study on Design of Intelligent Electronic Device(IED) for Power Transformer (전력용 변압기를 위한 IED 설계에 관한 연구)

  • Park, C.W.;Koo, C.S.;Cho, Y.I.;Park, S.W.;Shin, M.C.;Park, J.S.
    • 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.

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Parameter Estimation Method of Low-Frequency Oscillating Signals Using Discrete Fourier Transforms

  • Choi, Joon-Ho;Shim, Kwan-Shik;Nam, Hae-Kon;Lim, Young-Chul;Nam, Soon-Ryul
    • Journal of Electrical Engineering and Technology
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    • v.7 no.2
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    • pp.163-170
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    • 2012
  • This paper presents a DFT (Discrete Fourier Transform) based estimation algorithm for the parameters of a low-frequency oscillating signal. The proposed method estimates the parameters, i.e., the frequency, the damping factor, the mode amplitude, and the phase, by fitting a discrete Fourier spectrum with an exponentially damped cosine function. Parameter estimation algorithms that consider the spectrum leakage of the discrete Fourier spectrum are introduced. The multi-domain mode test functions are tested in order to verify the accuracy and efficiency of the proposed method. The results show that the proposed algorithms are highly applicable to the practical computation of low-frequency parameter estimations based on DFTs.

A Generalized Multicarrier Communication System - Part I: Theoretical Performance Analysis and Bounds

  • Imran Ali
    • International Journal of Computer Science & Network Security
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    • v.24 no.9
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    • pp.1-11
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    • 2024
  • This paper develops a generalized framework for the analysis of multicarrier communication system, using a generic pair of transmitters- and receiver side terraforms, Qτ | QR, such that the DFT-transform based "conventional OFDM" is its special case. This analysis framework is then used to propose and prove theorems on various performance metrics of a multicarrier communication system, which will apply to any system that fits the architecture, which most will do. The analysis framework also derives previously unknown closed-form expressions for these metrics, such as how the performance degradation due to carrier frequency offset or timing synchronization error, amongst others, are function of generic transforms. While extensive work exists on the impact of these challenges on conventional OFDM, how are these functions of transform matrices is unknown in the literature. It will be shown, how the analysis of OFDM based system is special case of analysis in this paper. This paper is Part I of three paper series, where the other two supplements the arguments present here.

Allocation of Energy Storage Capacity for Large Wind Farms in Korea using Discrete Fourier Transform

  • Moon, Seung-pil;Labios, Remund;Chang, Byung-hoon;Kim, Soo-yeol;Yoon, Yong-beum
    • KEPCO Journal on Electric Power and Energy
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    • v.2 no.3
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    • pp.377-382
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    • 2016
  • In 2013, a total capacity of 591.3 MW of installed wind power generation was achieved in Korea, with a total of 1,139 MWh of wind energy generated that year. More wind power plants will be installed in the coming years, and it is important to develop methods to reduce the output variability of these resources so as to provide stable power to the power grid of Korea. In this regard, this paper proposes the use of energy storage system (ESS) as a means to stabilize the output variability of wind power plants. Presented in this paper is a method that uses Discrete Fourier Transform (DFT) to determine the ESS capacity needed to provide a stable power output for ancillary services such as frequency regulation, economic dispatch, and emergency reserves. In the first step of the proposed method, four regions (namely, Samdal, Yeongdeok, Yeongyang, and Gangwon) in Korea that had the most wind power generation capacity were selected for analysis. In the second step, the individual and aggregated wind power outputs of the selected regions in 2013 were obtained This information was then used in the third step, where DFT analysis of the power outputs was used to drive the magnitudes of the output variation. And finally, the ESS capacity requirements needed to provide different ancillary services were determined based on the magnitudes of the output variation.