• 제목/요약/키워드: hybrid functional

검색결과 363건 처리시간 0.019초

Structural, Magnetic, and Electronic Properties of Fe: A Screened Hybrid Functional Study

  • Jang, Young-Rok;Yu, Byung-Deok
    • Journal of Magnetics
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    • 제16권3호
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    • pp.201-205
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    • 2011
  • We performed total energy and electronic structure calculations for the basic ground state properties of Fe using the conventional generalized gradient approximation (GGA) and screened hybrid functionals as the form of the exchange-correlation functional. To that end, we calculated structural (equilibrium lattice constants, bulk moduli, and cohesive energies) and electronic (magnetic moments and densities of states) properties. Both functional calculations gave the correct ground state, the ferromagnetic bcc phase, in which the structural parameters agreed well with experimental results. However, the description of the cohesive energies and magnetic moments at the ground state exhibited different behavior from each other: the unusually small cohesive energy and large magnetic moment were observed in the screened hybrid functional calculations compared to the GGA calculations. The reason for the difference was examined by analyzing the calculated electronic structures.

하이브리드 전투차량의 기능안전성 적용 연구 (Research on Application of Functional Safety for Developing Combat Hybrid Electric Vehicles)

  • 장교근;이윤복
    • 한국군사과학기술학회지
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    • 제15권5호
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    • pp.543-549
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    • 2012
  • Hybrid electric propulsion systems are expected as future primary combat platforms because the systems can supply enough electric power, easily locate components inside vehicles, and maneuver without undesired noise. However, increasing electric/electronic/software usage causes abnormal failure patterns which have not been noticeable in conventional automotive. Recently, the functional safety standard for road vehicles were enacted and vehicle manufacturers request their components which satisfy standardized quality. This research analyzes functional safety standards(IEC 61508 and ISO 26262) and compares the standards for road vehicles with military standards of system safety. Strategies to apply functional safety in the combat hybrid electric vehicle are scrutinized.

농산물용 복합 골판지의 항균성 및 선도유지기능 평가 (Evaluation of Antibacterial Property and Freshness Maintenance of Functional Hybrid Corrugated Board Used for Agricultural Products)

  • 이지영;김철환;최재성;오석주;김병호;임기백;김선영;김준식
    • 펄프종이기술
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    • 제45권3호
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    • pp.45-51
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    • 2013
  • We developed a new antibacterial material, a non-woven fabric, a sulfur solution, and a new adhesive system to manufacture a new type of functional hybrid corrugated board in previous studies. Based on experimental data, the prototypes of functional hybrid corrugated boards were manufactured and their physical properties and functionalities, including antibacterial property and the freshness maintenance of sweet persimmon, were measured in this study. The functional hybrid corrugated board could be manufactured in the actual process with linerboards, non-woven fabrics, and other materials without any troubles, and was strong enough to be used as a packaging box for agricultural products. The antibacterial property of the hybrid corrugated board showed a value high enough to eliminate bacteria, which could deteriorate the sweet persimmons. Based on appearance observations, weight loss and firmness measurements, the freshness of sweet persimmons in the functional hybrid corrugated board was maintained better than it was in the conventional corrugated board.

HYBRID FIXED POINT THEORY AND EXISTENCE OF EXTREMAL SOLUTIONS FOR PERTURBED NEUTRAL FUNCTIONAL DIFFERENTIAL EQUATIONS

  • Dhage, Bapurao C.
    • 대한수학회보
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    • 제44권2호
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    • pp.315-330
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    • 2007
  • In this paper, some hybrid fixed point theorems are proved which are further applied to first and second order neutral functional differential equations for proving the existence results for the extremal solutions under the mixed Lipschitz, compactness and monotonic conditions.

Crystallization and Melting Behavior of Silica Nanoparticles and Poly(ethylene 2,6-naphthalate) Hybrid Nanocomposites

  • Kim Jun-Young;Kim Seong-Hun;Kang Seong-Wook;Chang Jin-Hae;Ahn Seon-Hoon
    • Macromolecular Research
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    • 제14권2호
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    • pp.146-154
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    • 2006
  • Organic and inorganic hybrid nanocomposites based on poly(ethylene 2,6-naphthalate) (PEN) and silica nanoparticles were prepared by a melt blending process. In particular, polymer nanocomposites consisting mostly of cheap conventional polyesters with very small quantities of inorganic nanoparticles are of great interest from an industrial perspective. The crystallization behavior of PEN/silica hybrid nanocomposites depended significantly on silica content and crystallization temperature. The activation energy of crystallization for PEN/silica hybrid nanocomposites was decreased by incorporating a small quantity of silica nanoparticles. Double melting behavior was observed in PEN/silica hybrid nanocomposites, and the equilibrium melting temperature decreased with increasing silica content. The fold surface free energy of PEN/silica hybrid nanocomposites decreased with increasing silica content. The work of chain folding (q) for PEN was estimated as $7.28{\times}10^{-20}J$ per molecular chain fold, while the q values for the PEN/silica 0.9 hybrid nanocomposite was $3.71{\times}10^{-20}J$, implying that the incorporation of silica nanoparticles lowers the work required to fold the polymer chains.

A hybrid inverse method for small scale parameter estimation of FG nanobeams

  • Darabi, A.;Vosoughi, Ali R.
    • Steel and Composite Structures
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    • 제20권5호
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    • pp.1119-1131
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    • 2016
  • As a first attempt, an inverse hybrid numerical method for small scale parameter estimation of functionally graded (FG) nanobeams using measured frequencies is presented. The governing equations are obtained with the Eringen's nonlocal elasticity assumptions and the first-order shear deformation theory (FSDT). The equations are discretized by using the differential quadrature method (DQM). The discretized equations are transferred from temporal domain to frequency domain and frequencies of the nanobeam are obtained. By applying random error to these frequencies, measured frequencies are generated. The measured frequencies are considered as input data and inversely, the small scale parameter of the beam is obtained by minimizing a defined functional. The functional is defined as root mean square error between the measured frequencies and calculated frequencies by the DQM. Then, the conjugate gradient (CG) optimization method is employed to minimize the functional and the small scale parameter is obtained. Efficiency, convergence and accuracy of the presented hybrid method for small scale parameter estimation of the beams for different applied random error, boundary conditions, length-to-thickness ratio and volume fraction coefficients are demonstrated.

모듈성 단백질의 재설계 및 개량 (Engineering Hybrid Proteins by Modular Recombination and Evolutionary Optimization)

  • 이승구;나유진;하재석;이정민;김선화
    • 한국미생물·생명공학회지
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    • 제36권2호
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    • pp.149-157
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    • 2008
  • Many proteins consist of distinctive domains that can act independently or cooperatively to achieve a unique function. As these domains evolve from a naturally existing repertoire of functional domains, this implies that domain organization is an intrinsic element involved in building the complex structure and function of proteins. Thus, identifying functional domains would appear to be critical to the elucidation of questions related to protein evolution, folding, and the engineering of hybrid proteins for tai- lored applications. However, the simple application of "Lego-like assembly" to the engineering of hybrid proteins is an oversimplification, as many hybrid constructs lack structural stability, usually due to unfavorable domain contacts. Thus, directed evolution, along with computational studies, may help to engineer hybrid proteins with improved physico-chemical properties. Accordingly, this paper introduces several approaches to functional hybrid protein engineering that potentially can be used to create modulators of gene transcription and cell signaling, and novel biosensors to analyze biological functions in vivo.

Ordered Hybrid Nanomaterials from Self-Assembled Polymeric Building Blocks

  • Kim, Dong-Ha
    • 한국고분자학회:학술대회논문집
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    • 한국고분자학회 2006년도 IUPAC International Symposium on Advanced Polymers for Emerging Technologies
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    • pp.309-309
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    • 2006
  • Latest developments on hybrid nanostructured materials fabricated by applying self-assembly strategies on organic/inorganic nanotemplates are discussed. Within this frame, numerous functional nanomaterials including arrays of composite metal/semiconductor nanoparticles, planar waveguides and functional multilayer thin films are generated using self-assembled polymers as templates or building blocks. In particular, surface plasmon resonance based optical sensing is employed to investigate nanofabrication processes occurring in nanoscale dimention. We also suggest unprecedented pathways to hybrid supramolecular multilayer nanoarchitectures in 1D or 2D geometry via layer-by-layer self-assembly.

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The Biological Functionality of Electro-Galvanized Steels Coated with a Hybrid Composite Containing Pyrethroid

  • Jo, Du-Hwan;Kim, Myung-Soo;Kim, Jong-Sang;Oh, Hyun-Woo
    • Corrosion Science and Technology
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    • 제17권2호
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    • pp.74-80
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    • 2018
  • The electronic industries require environmentally-friendly and highly functional materials to enhance the quality of human life. Home appliances require insect repellent steels that work to protect household microwave ovens from incurring damage by insects such as fire ants and cockroaches in tropical regions. Thus, POSCO has developed new types of functional steels, coated with an array of organic-inorganic hybrid composites on the steel surface, to cover panels in microwave ovens and refrigerators. The composite solution uses a fine dispersion of hybrid solution with polymeric resin, inorganic and a pyrethroid additive in aqueous media. The hybrid composite solution coats the steel surface, by using a roll coater and is cured using an induction curing furnace on both the continuous galvanizing line and the electro-galvanizing line. The new steels were evaluated for quality performances, salt spray test for corrosion resistance and biological performance for both insect repellent and antimicrobial activity. The new steels with organic-inorganic composite coating exhibit extraordinarily biological functionalities, for both insect repellent and antimicrobial activities for short and long term tests. The composite-coating solution and experimental results are discussed and suggest that the molecular level dispersion of insecticide on the coating layer is key to biological functional performances.

LCD Color Filter용 Hybrid Azo Colorants 합성 및 특성 연구 (Synthesis and Characterization of Hybrid Azo Colorants for LCD Color Filter)

  • 최우근;정연태
    • 한국전기전자재료학회논문지
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    • 제26권7호
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    • pp.528-533
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    • 2013
  • We focused on the development of red azo colorants with high thermal stability and good solubility for LCD color filter in this research. For the synthesis of hybrid azo colorants, we used the couplers of aniline, naphthol and benzoimidazol functional group. The synthesized hybrid azo colorants were charaterized by using NMR, UV/visible spectroscopy, FT-IR, EA and TGA. They represented the maximum absorption wavelengths which are longer than 500 nm in UV/visible spectrum. So they were confirmed to be suitable for red colorants of LCD color filter. Azo compound (1a, 1b) with aniline functional group had good solubility in organic solvents such as acetone, methanol, chloroform and PGMEA. Moreover azo compounds (1c, 1d and 1e) with naphthol and benzoimidazolone functional group gave excellent thermal stability higher than $250^{\circ}C$ in TGA thermograms.