• Title/Summary/Keyword: DFT methods

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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.

Density Functional Theory (DFT) Study of Gas-phase O.C Bond Dissociation Energy of Models for o-TEMPO-Bz-C(O)-Peptide: A Model Study for Free Radical Initiated Peptide Sequencing

  • Kwon, Gyemin;Kwon, Hyuksu;Lee, Jihye;Han, Sang Yun;Moon, Bongjin;Oh, Han Bin;Sung, Bong June
    • Bulletin of the Korean Chemical Society
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    • v.35 no.3
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    • pp.770-774
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    • 2014
  • The bond dissociation energy (BDE) of the chemical bond between the carbon and oxygen atoms of a simple TEMPO-derivative is calculated by employing the density functional theory, the $2^{nd}$ order M${\phi}$ller-Plesset (MP2) perturbation theory, and complete basis set (CBS) methods. We find that BDE of the positive ion of the TEMPO-derivative is larger at least by 7 kcal/mol than that of the negative ion, which implies that the dissociation reaction rate of the positive ion should be slower than that of the negative ion. Such theoretical predictions are contrary to the results of our previous experiments (Anal. Chem. 2013, 85, 7044), in which the larger energy was required for negative o-TEMPO-Bz-C(O)-peptides to undergo the dissociation reactions than for the positive ones. By comparing our theoretical results to those of the experiments, we conclude that the dissociation reaction of o-TEMPO-Bz-C(O)-peptide should occur in a complicated fashion with a charge, either positive or negative, probably being located on the amino acid residues of the peptide.

Electron Trapping and Transport in Poly(tetraphenyl)silole Siloxane of Quantum Well Structure

  • Choi, Jin-Kyu;Jang, Seung-Hyun;Kim, Ki-Jeong;Sohn, Hong-Lae;Jeong, Hyun-Dam
    • Proceedings of the Korean Vacuum Society Conference
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    • 2012.02a
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    • pp.158-158
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    • 2012
  • A new kind of organic-inorganic hybrid polymer, poly(tetraphenyl)silole siloxane (PSS), was invented and synthesized for realization of its unique charge trap properties. The organic portions consisting of (tetraphenyl)silole rings are responsible for electron trapping owing to their low-lying LUMO, while the Si-O-Si inorganic linkages of high HOMO-LUMO gap provide the intrachain energy barrier for controlling electron transport. Such an alternation of the organic and inorganic moieties in a polymer may give an interesting quantum well electronic structure in a molecule. The PSS thin film was fabricated by spin-coating of the PSS solution in THF organic solvent onto Si-wafer substrates and curing. The electron trapping of the PSS thin films was confirmed by the capacitance-voltage (C-V) measurements performed within the metal-insulator-semiconductor (MIS) device structure. And the quantum well electronic structure of the PSS thin film, which was thought to be the origin of the electron trapping, was investigated by a combination of theoretical and experimental methods: density functional theory (DFT) calculations in Gaussian03 package and spectroscopic techniques such as near edge X-ray absorption fine structure spectroscopy (NEXAFS) and photoemission spectroscopy (PES). The electron trapping properties of the PSS thin film of quantum well structure are closely related to intra- and inter-polymer chain electron transports. Among them, the intra-chain electron transport was theoretically studied using the Atomistix Toolkit (ATK) software based on the non-equilibrium Green's function (NEGF) method in conjunction with the DFT.

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A Study on Reliability Evaluation Using Dynamic Fault Tree Algorithm (시스템 신뢰도 평가를 위한 동적 결함 트리(Dynamic Fault Tree) 알고리듬 연구)

  • 김진수;양성현;이기서
    • The Journal of Korean Institute of Communications and Information Sciences
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    • v.24 no.10A
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    • pp.1546-1554
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    • 1999
  • In this paper, Dynamic Fault Tree algorithm(DFT algorithm) is presented. This algorithm provides a concise representation of dynamic fault tolerance system including fault recovery techniques with fault detection, mask and switching function. And this algorithm define FDEP, CSP, SEQ, PAG gate which captures the dynamic characteristics of system. It show that this algorithm solved the constraints to satisfy the dynamic characteristics of system which there are in Markov and also this is able to satisfy the dynamic characteristics of system which there are in Markov and also this is able to covered the disadvantage of Fault tree methods. To show the key advantage of this algorithm, a traditional method, that is, Markov and Fault Tree, applies to TMR and Dual-Duplex systems with the dynamic characteristic and a presented method applies to those. He results proved that the DFT algorithm for solving the problems of the system is more effective than the Markov and Fault tree analysis model..

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Molecular Modeling Study on Morphine Derivatives Using Density Functional Methods and Molecular Descriptors (범밀도 함수법과 Molecular Descriptor를 이용한 모르핀 유도체에 대한 분자 모델링 연구)

  • Cotua, Jose;Cotes, Sandra;Castro, Pedro;Castro, Fernando;Mora, Liadys
    • Journal of the Korean Chemical Society
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    • v.54 no.4
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    • pp.363-373
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    • 2010
  • Computational studies were carried out on the opiates morphine, heroin, codeine, pentazocine, and buprenorphine, under the density functional theory. The geometric parameters of the pharmacophore and substituents were evaluated at the B3LYP/6-31+G(d) level of theory. The electronic structure calculations were performed using the same hybrid functional at the B3LYP/6-311++G (d,p) level of theory. The atomic charges were obtained by Mulliken population analysis. Given the reported biological activity, calculated partition coefficients, and electronic and geometric analysis, pentazocine and buprenorphine were chosen as models for proposed analogues. These analogues were then studied and compared with the model molecules. The study reveals that the geometry and electronic structure of the pharmacophore remains consistent in the presence of different substituents. Because the proposed analogues preserve the studied properties of the model molecules, it is likely that these analogues display biological activity.

Ab initio Calculation for Photochemistry of Psoralens (소랄렌의 광화학 반응에 대한 Ab initio 계산)

  • Kim, Ja-Hong;Kwon, O-Hyung
    • Journal of the Korean Chemical Society
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    • v.53 no.3
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    • pp.244-256
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    • 2009
  • The psoralen-pyrimidine base complexes resulting from interstrand cross-linking through $C_4$-cycloaddition is studied by ab initio and DFT methods. The results indicate that in the case of the molecular complex formation between psoralens and pyrimidine base, the most probable photocycloadditions are 8-MOP< >Thy, Ps< >Cyt and Ps< >Thy. The geometries of photoadducts were optimized at the HF levels and ${\Delta}{G^{\circ}}$ were calculated. The photocycloadduct was inferred to be a C4-cycloaddition product with the stereochemistry of trans-syn 8-MOP< >Thy, trans-anti Ps(3, 4)< >Cyt, trans-anti Ps(12, 13)< >Cyt, trans-syn Ps(3, 4)< >Thy, trans-syn Ps(12, 13)< >Thy, trans-anti Ps(12, 13)< >Ps(12, 13), cis syn, cis anti Thy< >(3, 4)Ps(12, 13)< >Thy.

The Study on Prediction of Oxidative Decomposition Potential by Comparison between Simulation and Electrochemical Methods to Develop the Binder for High-voltage Lithium-ion Batteries (고전압용 리튬이차전지 바인더 개발을 위한 시뮬레이션 및 전기화학 평가 비교를 통한 산화분해전압 예측 연구)

  • Yu, Jee Min;Kashaev, Alexey;Lee, Maeng-Eun
    • Journal of the Korean Electrochemical Society
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    • v.16 no.3
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    • pp.177-183
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    • 2013
  • As the development of available binder in the harsh conditions is needed, we propose the proper binder for high-voltage lithium-ion secondary batteries based on the quantum chemistry modeling. The optimized structures, HOMO (Highest Occupied Molecular Orbital) energies and ionization potentials of 4 binders, which were considered from monomer to tetramer, were investigated by the semi-empirical and DFT (Density Functional Theory) calculations. The results show that the ionization potential values by calculation tend to be close to the oxidation potentials from the measurement of linear sweep voltametry (LSV). The order of oxidative resistance from high value to low value is following: poly(hexafluropropylene), poly(vinylidene fluoride), poly(methyl acrylate) and poly(acryl amide). Also these results correspond with the experimental values. Thus, we find the reason why HOMO (Highest Occupied Molecular Orbital) energy of PHFP has the highest value than other binders by analysis of HOMO orbital structures.

Window Approach for Cosine-Modulated Filter Bank Design for Multitone Data Communication (윈도우를 이용한 멀티톤 데이터 통신용 코사인 변조 필터뱅크 디자인)

  • 김정학;신승철;정진균;송상섭
    • The Journal of Korean Institute of Communications and Information Sciences
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    • v.24 no.8B
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    • pp.1586-1592
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    • 1999
  • In DWMT, CMFB is employed in the synthesis/analysis part. The CMFB uses filters of greater length than the DFT, resulting in reduced interference between the carriers. In addition, the CMFB system is computationally efficient and fast algorithms are available for their implementation. Traditional designs for the prototype filters of CMFB usually involve nonlinear optimizations. Thus the required design time is considerably large even for small filter orders. In this paper, a prototype filter design method for CMFB is presented using optimal window method. The design process is reduced to the optimization of a single parameter and consequently the required design time is much less than those of the existing methods. It is shown that the stopband performance of the proposed method is better than that of the Kaiser window method.

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Digital Image Watermarking Scheme in the Singular Vector Domain (특이 벡터 영역에서 디지털 영상 워터마킹 방법)

  • Lee, Juck Sik
    • Journal of the Institute of Convergence Signal Processing
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    • v.16 no.4
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    • pp.122-128
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    • 2015
  • As multimedia information is spread over cyber networks, problems such as protection of legal rights and original proof of an information owner raise recently. Various image transformations of DCT, DFT and DWT have been used to embed a watermark as a token of ownership. Recently, SVD being used in the field of numerical analysis is additionally applied to the watermarking methods. A watermarking method is proposed in this paper using Gabor cosine and sine transform as well as SVD for embedding and extraction of watermarks for digital images. After delivering attacks such as noise addition, space transformation, filtering and compression on watermarked images, watermark extraction algorithm is performed using the proposed GCST-SVD method. Normalized correlation values are calculated to measure the similarity between embedded watermark and extracted one as the index of watermark performance. Also visual inspection for the extracted watermark images has been done. Watermark images are inserted into the lowest vertical ac frequency band. From the experimental results, the proposed watermarking method using the singular vectors of SVD shows large correlation values of 0.9 or more and visual features of an embedded watermark for various attacks.

Transmission waveform design for compressive sensing active sonar using the matrix projection from Gram matrix to identity matrix and a constraint for bandwidth (대역폭 제한 조건과 Gram 행렬의 단위행렬로의 사영을 이용한 압축센싱 능동소나 송신파형 설계)

  • Lee, Sehyun;Lee, Keunhwa;Lim, Jun-Seok;Cheong, Myoung-Jun
    • The Journal of the Acoustical Society of Korea
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    • v.38 no.5
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    • pp.522-533
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    • 2019
  • The compressive sensing model for range-Doppler estimation can be expressed as an under-determined linear system y = Ax. To find the solution of the linear system with the compressive sensing method, matrix A should be sufficiently incoherent and x to be sparse. In this paper, we propose a transmission waveform design method that maintains the bandwidth required by the sonar system while lowering the mutual coherence of the matrix A so that the matrix A is incoherent. The proposed method combines two methods of optimizing the sensing matrix with the alternating projection and suppressing unwanted frequency bands using the DFT (Discrete Fourier Transform) matrix. We compare range-Doppler estimation performance of existing waveform LFM(Linear Frequency Modulated) and designed waveform using the matched filter and the compressive sensing method. Simulation shows that the designed transmission waveform has better detection performance than the existing waveform LFM.