• 제목/요약/키워드: DFT method

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

  • Seo, Hyoung Kyu;Kim, Dong Hwan;Park, Jong Won
    • Transactions of the Korean Society of Mechanical Engineers A
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    • v.39 no.11
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    • pp.1113-1121
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    • 2015
  • In this study, we have focused on the design of a controller and an operating program for the operation of the hydraulic actuators used in a shaker. To control the motion of the shaker accurately, the position of each hydraulic cylinder should be controlled precisely even under an uncertain environment. For this purpose, we have suggested a control algorithm using an FRF (frequency response function) based control which senses the behavior of the actuator in advance, calculates a transfer function through the system identification method, and provides the final control input. The experimental results on the performance of this system were compared with that of a simple PID control algorithm.

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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    • v.34 no.8
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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.

Magnetism during adsorption of oxygen in Pt segregated $Pt_3Ni$ (111): Density Functional Study

  • Kumar, Sharma Bharat;Kwon, O-Ryong;Odkhuu, Dorj;Hong, Soon-Cheol
    • Proceedings of the Korean Magnestics Society Conference
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    • 2011.12a
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    • pp.14-14
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    • 2011
  • 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 magnetic properties and electronic structures of Pt segregated $Pt_3Ni$ (111) surface during adsorption of oxygen molecule on it. The first principle method based on density functional theory (DFT) is carried out. Nonmagnetic Pt has induced magnetic moment due to strong hybridization between Ni 3d and Pt 5d. It is found that an oxygen molecule prefers bridge site with Pt rich subsurface environment for adsorption on the surface of Pt segregated $Pt_3Ni$ (111). It is seen that there is very small charge transfer from $O_2$ to Pt. The curve of energy versus magnetic moment of the oxygen explains the magnetic moments in transition states. We found the dissociation barrier of 1.07eV significantly higher than dissociation barrier 0.77eV on Pt (111) suggesting that the dissociation is more difficult on Pt segregated $Pt_3Ni$ (111) surface. The spin polarized densities of states are presented in order to understand electronic structures of Pt and $O_2$ during the adsorption in detail.

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A Study on the Vibration Decibel Related to the Shape of Rumble Strip Located on the Highway Tollgate (고속도로 톨게이트 근처 럼블스트립 형태에 따른 진동 데시벨 연구)

  • Kim, Do Wan;Jang, Yeong Sun;Mun, Sung Ho
    • International Journal of Highway Engineering
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    • v.15 no.6
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    • pp.93-101
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    • 2013
  • PURPOSES : The rumble strip installed at the highway near the tollgate has the purpose to reduce the vehicle velocity or prevent sleepiness by awakening people to the danger. These rumble strip has different vibration decibel from the rumble strip shapes, resulting in some fatigue damage to human because a driver suffers from a lot of stress and displeasure. In this connection, the objective of this paper is to analyze the vibration decibel perceived by a driver in the vehicle under some conditions. METHODS : The vibration decibel conveyed from the tire can be analyzed. The frequency analysis methods were used according to DFT (Discrete Fourier Transform) analysis, FFT (Fast Fourier Transform) analysis, CPB (Constant Percentage Bandwidth) analysis. But the frequency analysis method in this paper is the 1/24 OCT(Octave) band analysis because of the convenience of the analysis and the overall vibration amplitude along the frequency. RESULTS : By using the results of the vibration decibel after analyzing the 1/24 OCT band analysis, these results can be compared from some conditions (e.g., rumble strip shape, uniform velocity of a vehicle, road condition, mass of a vehicle). As a result, the numerical values of decibel are not directly proportional to the vehicle velocity. CONCLUSIONS : At the condition that a vehicle is passing by the rumble strip, the value of a vibration decibel at the rumble strip of the cylinder shape is smaller than the rumble strip of rectangular shape regardless of the rumble strip depth and width. At the mass condition, the more a vehicle is massive, the more the vibration decibel increases. At the road condition, the vibration decibel at the wet road is smaller than the value at dry road condition.

Electron transport in core-shell type fullerene nanojunction

  • Sergeyev, Daulet;Duisenova, Ainur
    • Advances in nano research
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    • v.12 no.1
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    • pp.25-35
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    • 2022
  • Within the framework of the density functional theory combined with the method of non-equilibrium Green's functions (DFT + NEGF), the features of electron transport in fullerene nanojunctions, which are «core-shell» nanoobjects made of a combination of fullerenes of different diameters C20, C80, C180, placed between gold electrodes (in a nanogap), are studied. Their transmission spectra, the density of state, current-voltage characteristics and differential conductivity are determined. It was shown that in the energy range of -0.45-0.45 eV in the transmission spectrum of the "Au-C180-Au" nanojunction appears a HOMO-LUMO gap with a width of 0.9 eV; when small-sized fullerenes C20, C80 are intercalation into the cavity C180 the gap disappears, and a series of resonant structures are observed on their spectra. It has been established that distinct Coulomb steps appear on the current-voltage characteristics of the "Au-C180-Au" nanojunction, but on the current-voltage characteristics "Au-C80@C180-Au", "Au-(C20@C80)@C180-Au" these step structures are blurred due to a decrease in Coulomb energy. An increase in the number of Coulomb features on the dI/dV spectra of core-shell fullerene nanojunctions was revealed in comparison with nanojunctions based on fullerene C60, which makes it possible to create high-speed single-electron devices on their basis. Models of single-electron transistors (SET) based on fullerene nanojunctions "Au-C180-Au", "Au-C80@C180-Au" and "Au-(C20@C80)@C180-Au" are considered. Their charge stability diagrams are analyzed and it is shown that SET based on C80@C180-, (C20@C80)@C180- nanojunctions is output from the Coulomb blockade mode with the lowest drain-to-source voltage.

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

  • Jaehyuk Choi;Junho Lee;Taehun Lee
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.37 no.3
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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.

Frequency Domain Double-Talk Detector Based on Gaussian Mixture Model (주파수 영역에서의 Gaussian Mixture Model 기반의 동시통화 검출 연구)

  • Lee, Kyu-Ho;Chang, Joon-Hyuk
    • The Journal of the Acoustical Society of Korea
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    • v.28 no.4
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    • pp.401-407
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    • 2009
  • In this paper, we propose a novel method for the cross-correlation based double-talk detection (DTD), which employing the Gaussian Mixture Model (GMM) in the frequency domain. The proposed algorithm transforms the cross correlation coefficient used in the time domain into 16 channels in the frequency domain using the discrete fourier transform (DFT). The channels are then selected into seven feature vectors for GMM and we identify three different regions such as far-end, double-talk and near-end speech using the likelihood comparison based on those feature vectors. The presented DTD algorithm detects efficiently the double-talk regions without Voice Activity Detector which has been used in conventional cross correlation based double-talk detection. The performance of the proposed algorithm is evaluated under various conditions and yields better results compared with the conventional schemes. especially, show the robustness against detection errors resulting from the background noises or echo path change which one of the key issues in practical DTD.

A Study on the Oral Health State in Children at Age 5 and the Oral Health Behavior in Mothers for Some Parts of Gyeonggi Region (일부 경기지역 5세 아동의 구강건강실태와 어머니의 구강건강행위에 관한 연구)

  • Han, Ji-Hyoung;Lim, Do-Seon;Ahn, Yong-Soon
    • Journal of dental hygiene science
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    • v.9 no.1
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    • pp.115-120
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    • 2009
  • The purpose of this study was to utilize it as a basic data for local self-government in each region to plan and perform the oral health program targeting children and mothers as guardian. Data had been obtained by using children's oral examination and mothers' self-reported questionnaire method from June 1 to June 30 in 2007 targeting kindergartens where are located in the region of Hwaseong city. The survey was conducted targeting totally 239 people. Its results are as follows. 1. The healthy-tooth rate in the whole children accounted for 79.12%, thus girls were indicated to be a little higher with 80.36% than boys with 78.13%. Carious-tooth rate showed 8.74% for boys and 6.07% for girls. The dental-caries experience treatment rate showed 11.37% for boys and 12.59% for girls. 2. The index of children at age 5, df rate was 39.3% in the whole, thereby having been indicated that boys with 41.3% are higher than girls with 37.2%. Even dft index is showing the higher index in boys with 3.9 than girls with 3.2. 3. As a result of examining mothers' oral-health behavior, mothers with out employment thought the self oral-health state to be good(p = 0.002). In appearance of scaling experience or of periodic dental checkup, a slight difference is being shown according to general characteristics, but wasn't significant. 4. As a result of examining children's oral management, it was indicated that the higher economic level(p = 0.011) and the more in mothers without employment lead to giving a light meal less(p = 0.41). In appearance of children's periodic dental checkup, the higher academic background level(p = 0.047) and the more employment(p = 0.044) led to receiving dental examination.

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Eco-Friendly Light Emitting Diodes Based on Graphene Quantum Dots and III-V Colloidal Quantum Dots

  • Lee, Chang-Lyoul
    • Proceedings of the Korean Vacuum Society Conference
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    • 2015.08a
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    • pp.65-65
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    • 2015
  • In this talk, I will introduce two topics. The first topic is the polymer light emitting diodes (PLEDs) using graphene oxide quantum dots as emissive center. More specifically, the energy transfer mechanism as well as the origin of white electroluminescence in the PLED were investigated. The second topic is the facile synthesis of eco-friendly III-V colloidal quantum dots and their application to light emitting diodes. Polymer (organic) light emitting diodes (PLEDs) using quantum dots (QDs) as emissive materials have received much attention as promising components for next-generation displays. Despite their outstanding properties, toxic and hazardous nature of QDs is a serious impediment to their use in future eco-friendly opto-electronic device applications. Owing to the desires to develop new types of nanomaterial without health and environmental effects but with strong opto-electrical properties similar to QDs, graphene quantum dots (GQDs) have attracted great interest as promising luminophores. However, the origin of electroluminescence (EL) from GQDs incorporated PLEDs is unclear. Herein, we synthesized graphene oxide quantum dots (GOQDs) using a modified hydrothermal deoxidization method and characterized the PLED performance using GOQDs blended poly(N-vinyl carbazole) (PVK) as emissive layer. Simple device structure was used to reveal the origin of EL by excluding the contribution of and contamination from other layers. The energy transfer and interaction between the PVK host and GOQDs guest were investigated using steady-state PL, time-correlated single photon counting (TCSPC) and density functional theory (DFT) calculations. Experiments revealed that white EL emission from the PLED originated from the hybridized GOQD-PVK complex emission with the contributions from the individual GOQDs and PVK emissions. (Sci Rep., 5, 11032, 2015). New III-V colloidal quantum dots (CQDs) were synthesized using the hot-injection method and the QD-light emitting diodes (QLEDs) using these CQDs as emissive layer were demonstrated for the first time. The band gaps of the III-V CQDs were varied by varying the metal fraction and by particle size control. The X-ray absorption fine structure (XAFS) results show that the crystal states of the III-V CQDs consist of multi-phase states; multi-peak photoluminescence (PL) resulted from these multi-phase states. Inverted structured QLED shows green EL emission and a maximum luminance of ~45 cd/m2. This result shows that III-V CQDs can be a good substitute for conventional cadmium-containing CQDs in various opto-electronic applications, e.g., eco-friendly displays. (Un-published results).

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Electronic Spectroscopy of Protonated Tyr-Ala Dipeptide Ions (Tyr-Ala 펩타이드 이온의 전자전이 분광 연구)

  • Choi, Chang-Min;Kwon, Jang-Sook;Kim, Hwan-Jin;Yoon, Tae-Oh;Yang, Min-O;Kim, Nam-Joon
    • Journal of the Korean Chemical Society
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    • v.51 no.4
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    • pp.318-323
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    • 2007
  • Electronic photofragmentation spectrum of protonated tyrosine-alanine dipeptide ions(YAH+) was obtained in the wavenumber region of 34500~36700 cm-1 using a quadrupole ion trap time-of-flight mass spectrometer (QIT-TOFMS). YAH+ ions were produced by electrospray ionization, stored in the ion trap and then irradiated by ultraviolet laser pulses which induced photofragmentation of the ions. The electronic photofragmentation spectrum was obtained by monitoring the photodissociation yields of YAH+ ions as a function of the laser wavelength. The spectrum exhibited two broad peaks which were assigned as S1 and S2 by theoretical calculations using a time-dependent density functional method. The broad widths of the peaks in the spectrum were explained by the overlaps of the peaks originated from various conformers of YAH+ ions which were present in the gas phase at room temperature and also by the contributions of the hot bands.