• 제목/요약/키워드: DFT-based

검색결과 296건 처리시간 0.037초

유압실린더의 위치제어를 위한 시스템 인식을 통한 FRF 기반의 제어기 설계 방법 (FRF based Position Controller Design through System Identification for A Hydraulic Cylinder)

  • 서형규;김동환;박종원
    • 대한기계학회논문집A
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    • 제39권11호
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    • pp.1113-1121
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    • 2015
  • 본 논문은 소형 6축 가진기에 적용되는 유압 실린더의 위치제어를 위한 제어기 설계 방법을 제안하였다. 먼저, 가진기의 움직임을 정확히 제어하기 위해서 각각의 유압 실린더의 정확한 위치 제어가 필요하다. 따라서 본 논문에서는 FRF(Frequency Response Function)을 적용한 시스템 인식 기법을 이용하여 유압 실린더의 위치 제어를 위한 제어기 알고리즘을 제안하였다. FRF는 액튜에이터의 입력에 따른 출력의 거동을 확인한 후, 전달함수를 계산하고 최종적으로 새로운 제어 입력을 생성하는 방법이다. 최종 결과는 PID 제어기와 비교하여 성능을 확인하였다.

Frontier Orbitals of Fifteen C20H17(OH)3 Regioisomers: Hybrid DFT B3LYP Study

  • Lee, Seol;Lee, Ji Young;Lee, Kee Hag
    • Bulletin of the Korean Chemical Society
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    • 제34권8호
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    • pp.2403-2407
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    • 2013
  • The hybrid density-functional (B3LYP/6-31G(d,p)) method was used to analyze the substitution effect on the $C_{20}H_{20}$ cage based on calculation of the frontier orbitals of fifteen $C_{20}H_{17}(OH)_3$ derivatives. All substitution products were geometrically optimized without constraints and confirmed by frequency analysis. The results suggest that the cis-1 cis-1 cis-2 regioisomer is the most stable isomer, which implies that hydrogen bonding exerts a stronger effect on the relative energies of the trihydroxide than long-range interactions. Thus, this supports the experimental result in which the bisvicinal tetrol was of particular preparative-synthetic interest. While the LUMO of each of the $C_{20}H_{17}(OH)_3$ regioisomers was equivalently delocalized over the void within the cage, the HOMO was limitedly delocalized on substituents and carbons in close proximity to the substituents. The characteristics of the HOMO of each of the regioisomers vary based on the substitution sites. This indicates that the 15 regioisomers of each $C_{20}H_{20}$ trisubstituted derivative might undergo an entirely different set of characteristic chemical reactions with electrophilic reagents. The results further suggest that the penta-substituted OH groups on the surface of the fullerene cage are more likely to be localized on a pentagon than to be homogeneously delocalized.

벌크 TiO2 산소 공공 결함에 대한 이론적 이해 (Theoretical Insights into Oxygen Vacancies in Reduced Bulk TiO2: A Mini Review)

  • 최재혁;이준호;이태훈
    • 한국전기전자재료학회논문지
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    • 제37권3호
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    • pp.231-240
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    • 2024
  • Titanium dioxide (TiO2) holds significant scientific and technological relevance as a key photocatalyst and resistive random-access memory, demonstrating unique physicochemical properties and serving as an n-type semiconductor. Understanding the density and arrangement of oxygen vacancies (VOs) is crucial for tailoring TiO2's properties to diverse technological needs, driving increased interest in exploring oxygen vacancy complexes and superstructures. In this mini review, we summarize the recent understandings of the fundamental properties of oxygen vacancies in bulk rutile (R-TiO2) and anatase (A-TiO2) based on DFT and beyond method. We specifically focus on the excess electrons and their spatial arrangement of disordered single VO in bulk R and A-TiO2, aligned with the experimental findings. We also highlight the theoretical works on investigating the geometries and stabilities of ordered VOs complexes in bulk TiO2. This comprehensive review provides insights into the fundamental properties of excess electrons in reduced TiO2, offering valuable perspectives for future research and technological advancements in TiO2-based devices.

Na-Ion Anode Based on Na(Li,Ti)O2 System: Effects of Mg Addition

  • Kim, Soo Hwa;Bae, Dong-Sik;Kim, Chang-Sam;Lee, June Gunn
    • 한국세라믹학회지
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    • 제53권3호
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    • pp.282-287
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    • 2016
  • This study involves enhancing the performance of the $Na(Li,Ti)O_2$ system as an Na-ion battery anode with the addition of Mg, which partially replaces Li ions. We perform both computational and experimental approaches to achieve a higher reversible capacity and a faster transport of Na ions for the devised system. Computational results indicate that the $Na(Li,Mg,Ti)O_2$ system can provide a lower-barrier path for Na-ion diffusion than can a system without the addition of Mg. Experimentally, we synthesize various $Na_z(Li_y,Mg_x,Ti)O_2$ systems and evaluate their electrochemical characteristics. In agreement with the theoretical study, Mg addition to such systems improves general cell performance. For example, the prepared $Na_{0.646}(Li_{0.207}Mg_{0.013}Ti_{0.78})O_2$ system displays an increase in reversible capacity of 8.5% and in rate performance of 13.5%, compared to those characteristics of a system without the addition of Mg. Computational results indicate that these improvements can be attributed to the slight widening of the Na-$O_6$ layer in the presence of Mg in the $(Li,Ti)O_6$ layer.

Theoretical Analysis on Molecular Magnetic Properties of N-Confused Porphyrins and Its Derivatives

  • Wei, Wei;Bai, Fu-Quan;Xia, Bao-Hui;Zhang, Hong-Xing
    • Bulletin of the Korean Chemical Society
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    • 제33권9호
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    • pp.2937-2942
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    • 2012
  • We have theoretically investigated the magnetic properties of N-confused porphyrin (NCP), tetraphenyl-N-confused porphyrin (TPNCP) and their substituted derivatives with O, S and Se heteroatoms (2ONCP, 2STPNCP, 2SeNCP, 2OTPNCP, etc.) by using DFT method. In the minimum energy structures of the 2OTPNCP, the two couples opposite phenyl substitutes are staggered. In the case of TPNCP, 2STPNCP and 2SeTPNCP, two phenyls being respectively close to or opposite to N-confused pyrrole are found to be pointed the same direction, whilst others are in the opposite direction. Based on the equilibrium structures, the $^1H$ chemical shifts and nucleus-independent chemical shifts (NICS) are calculated in this paper. The ${\pi}$ current density being induced by the tridimensional perpendicular magnetic field transmits the inner section of the pyrrole segments for NCP and TPNCP. As for their substituted derivatives with O, S and Se atoms, the current path passes through the outer section of the two heterorings. The NICS values at the ring critical points of the heterorings are much lower (in absolute value) than those of which is at the center of an isolated pyrrole molecule. The $^1H$ NMR for ${\beta}H$ atoms of the heterorings decreases from O, S to with Se.

SOC 테스트 시간 축소를 위한 새로운 내장 코어 기반 SOC 테스트 전략 (A New Test Technique of SOC Test Based on Embedded Cores for Reducing SOC Test Time)

  • 강길영;김근배;임정빈;전성훈;강성호
    • 대한전자공학회논문지SD
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    • 제41권9호
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    • pp.97-106
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    • 2004
  • 본 논문에서는 내장 코어 기반 SOC의 테스트를 위한 새로운 테스트 전략을 제안한다. SOC 테스트는 전체 테스트 시간을 얼마나 줄일 수 있는가에 따라서 그 성능을 평가할 수 있다. SOC를 구성하는 코어에 대한 테스트 시간은 코어에 구성된 테스트 래퍼 구조에 의해서 결정되며, 테스트 래퍼는 TAM을 사용하기 때문에 결국 TAM에 할당되어 있는 스캔 체인의 길이에 의해서 결정된다. 따라서 SOC 설계 단계에서 테스트를 고려한 설계가 이뤄져야 하며 효율적인 테스트를 위해서는 테스트 전략을 잘 세워야 한다. 기존의 테스트 기법은 모두 SOC 전체 TAM 라인들을 몇 개의 그룹으로 나누고 코어에 할당된 스캔 체인들을 TAM 라인에 적절히 분배해서 코어의 테스트 시간과 SOC 전체의 테스트 시간을 모두 최소화 할 수 있는 구조를 만드는 방법이었다 하지만 이는 NP 문제로 모든 조합에 대한 시도를 통해서 최적의 곁과를 찾는 것이 불가능하다. 본 논문에서는 이 문제에 대한 새로운 방법을 제안하고 그 효율성을 증명한다.

LTE-Advanced에서 프리코딩에 의한 효율적인 상향링크 적응 방식 (Efficient Link Adaptation Scheme using Precoding for LTE-Advanced Uplink MIMO)

  • 박옥선;안재민
    • 한국통신학회논문지
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    • 제36권2B호
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    • pp.159-167
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    • 2011
  • LTE-Advanced 시스템은 최대 15bps/Hz의 주파수 효율을 달성하기 위해 상향링크 다중 안테나 전송을 지원해야 한다 본 논문은 LTE-Advanced 상향링크 MIMO 시스템 구조를 제안하고 프리코딩에 의한 링크 적응방식을 고려하여 단말당 오류율을 줄이고 시스템 용량을 향상시키는데 기여할 수 있다 특히, $2{\times}4$ MIMO 시스템에서 최적의 프리코딩 행렬을 선택하여 랭크를 결정하는 방식을 제안하고 MMSE(minimum mean squared error) 수신기에 대한 SINR(signal-to-interference and noise ratio)을 유도한다. 제안 방식의 성능 검증을 위해 실질적인 MIMO 채널 모델에서 BLER(BLock Error Rate) 시뮬레이션을 수행한다. 제안 방식이 full-rank로 고정해서 보내는 경우 보다 더 좋은 성능을 발휘하며 MCS가 낮거나 고속 이동시에 더 큰 이득을 얻을 수 있다.

FDR를 위한 RDWT에 의한 주파수 추정 기법 (Frequency Estimation Method using Recursive Discrete Wavelet Transform for Fault Disturbance Recorder)

  • 박철원;반우현
    • 전기학회논문지
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    • 제60권8호
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    • pp.1492-1501
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    • 2011
  • A wide-area protection intelligent technique has been used to improve a reliability in power systems and to prevent a blackout. Nowadays, voltage and current phasor estimation has been executed by GPS-based synchronized PMU, which has become an important way of wide-area blackout protection for the prevention of expending faults in power systems. As this technique has the difficulties in collecting and sharing of information, there have been used a FNET method for the wide-area intelligent protection. This technique is very useful for the prediction of the inception fault and for the prevention of fault propagation with accurate monitoring frequency and frequency deviation. It consists of FDRs and IMS. It is well known that FNET can detect the dynamic behavior of system and obtain the real-time frequency information. Therefore, FDRs must adopt a optimal frequency estimation method that is robust to noise and fault. In this paper, we present comparative studies for the frequency estimation method using IRDWT(improved recursive discrete wavelet transform), for the frequency estimation method using FRDWT(fast recursive discrete wavelet transform). we used the Republic of Korea 345kV power system modeling data by EMTP-RV. The user-defined arbitrary waveforms were used in order to evaluate the performance of the proposed two kinds of RDWT. Also, the frequency variation data in various range, both large range and small range, were used for simulation. The simulation results showed that the proposed frequency estimation technique using FRDWT can be the optimal frequency measurement method applied to FDRs.

확장형 칼만필터 알고리즘을 활용한 차량 주행에 따른 마찰소음의 총 음압레벨 예측 (Estimation of Total Sound Pressure Level for Friction Noise Regarding a Driving Vehicle using the Extended Kalman Filter Algorithm)

  • 김도완;한범수;문성호;안덕순
    • 한국도로학회논문집
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    • 제16권5호
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    • pp.59-66
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    • 2014
  • PURPOSES : This study is to predict the Sound Pressure Level(SPL) obtained from the Noble Close ProXimity(NCPX) method by using the Extended Kalman Filter Algorithm employing the taylor series and Linear Regression Analysis based on the least square method. The objective of utilizing EKF Algorithm is to consider stochastically the effect of error because the Regression analysis is not the method for the statical approach. METHODS : For measuring the friction noise between the surface and vehicle's tire, NCPX method was used. With NCPX method, SPL can be obtained using the frequency analysis such as Discrete Fourier Transform(DFT), Fast Fourier Transform(FFT) and Constant Percentage Bandwidth(CPB) Analysis. In this research, CPB analysis was only conducted for deriving A-weighted SPL from the sound power level in terms of frequencies. EKF Algorithm and Regression analysis were performed for estimating the SPL regarding the vehicle velocities. RESULTS : The study has shown that the results related to the coefficient of determination and RMSE from EKF Algorithm have been improved by comparing to Regression analysis. CONCLUSIONS : The more the vehicle is fast, the more the SPL must be high. But in the results of EKF Algorithm, SPLs are irregular. The reason of that is the EKF algorithm can be reflected by the error covariance from the measurements.

Magnetic Properties and Electronic Structure of $Pt_3Ni$ (001), (110) and (111) Surfaces: Density Functional Study

  • Kumar, Sharma Bharat;Kwon, O-Ryong;Odkhuu, Dorj;Hong, Soon-Cheol
    • 한국자기학회:학술대회 개요집
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    • 한국자기학회 2011년도 임시총회 및 하계학술연구발표회
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    • pp.129-129
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    • 2011
  • The limited understanding of the surface properties of $Pt_3Ni$ for the oxygen reduction reaction (ORR) in polymer electrolyte membrane fuel cell (PEMFC) has motivated the study of properties and electronic structures of seven layered $Pt_3Ni$ (001), (110), and (111) surfaces. The first principle method based on density functional theory (DFT) is carried out. It is found that the bulk $Pt_3Ni$ has a ferromagnetic ground state with the ordered fcc type L12 structure, which is in good agreement with other results. Non magnetic Pt has the induced magnetic moment due to the strong hybridization between 3d Ni and 5d Pt. The magnetic moment of Pt and Ni enhanced on the surface of each due to surface effect however the magnetic moment of surface Pt in the Pt-segregated Pt3Ni (111) decreased and the magnetic moment of Ni in Ni rich subsurface increased significantly. The calculated d band centers of Pt explain the possibilities for oxygen absorption and play the important roles in altering the catalytic properties. The spin polarized densities of states are presented in order to understand physical properties of Pt in different surfaces in detail.

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