• 제목/요약/키워드: density function theory

검색결과 196건 처리시간 0.031초

Rate Modulation Strategy for Behaviors of a Mobile Robot

  • Kim, Hong-Ryeol;Kim, Joo-Min;Kim, Dae-Won
    • 제어로봇시스템학회:학술대회논문집
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    • 제어로봇시스템학회 2003년도 ICCAS
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    • pp.1109-1114
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    • 2003
  • In this paper, task control architecture is proposed for a mobile robot with behaviors based on cognition theory to endow the robot intelligence. In the task control architecture, task manager is introduced especially for the management of computational resource. The management is based on classical RMS (Rate Monotonic Strategy), but with online rate modulation strategy. The rate modulation is performed using the value variances of behavior execution for the task. Because the values are based on natively uncertain sensor information, they are modeled using PDF (probability Density Function). As a rate modulation process, the range of the rate modulation is defined firstly by real-time constraints of RMS and discrete control stability of behaviors. With the allowable range, rate modulations are performed considering harmonic bases to maintain utilization bound without decrease. To evaluate the efficiency of the proposed rate modulation strategy, a simulation test is performed to compare the efficiency between the control architecture with the proposed strategy and previous one. A performance index with the formalization of propensity of resource allocation is proposed and utilized for the simulation test. To evaluate the appropriateness of the performance index, the performance index is compared with practical one through a practical simulation test.

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DFT/B3LYP Study to Investigate the Possible Ways for the Synthesize of Antioxidants with High Efficiency Based on Vitamin E

  • Najafi, Meysam;Najafi, Mohammad;Najafi, Houshang
    • Bulletin of the Korean Chemical Society
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    • 제33권10호
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    • pp.3343-3348
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    • 2012
  • The possible ways for increasing the antioxidant properties of vitamin E have been investigated with density function theory. The effect of replacing three methyl groups of vitamin E with various substituents such as electron donating and electron withdrawing groups on the antioxidant properties of vitamin E were investigated. Also the effects of the reducing the number of atoms in the heterocyclic ring and replacing the oxygen heteroatom with other heteroatoms on the antioxidant properties of vitamin E were investigated. The novel structures that obtained from replacing methyl groups with substituents such as $NH_2$, OH, COOH and NHMe have greater antioxidant activity than vitamin E. Obtained results reveal that novel structure that obtained with replacing O with NH hetroatom would be a better antioxidant than vitamin E. The results reveal that reducing the number of atoms in the heterocyclic ring is a better way to synthesize novel antioxidants.

Synthesis, Crystal Structure, Spectra Characterization and DFT Studies on a Di-Cycle Pyrazoline Derivative

  • Song, Jie;Zhao, Pu Su;Zhang, Wei Guang
    • Bulletin of the Korean Chemical Society
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    • 제31권7호
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    • pp.1875-1880
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    • 2010
  • A dicycle pyrazoline derivative, 1-phenyl-5-(p-fluorophenyl)-3,4-($\alpha$-p-fluoro-tolylenecyclohexano) pyrazoline, was synthesized and characterized by elemental analysis, IR, UV-vis, fluorescence spectra and X-ray single crystal diffraction. Density function theory (DFT) calculations were performed by using B3LYP method with 6-$311G^{**}$ basis set. The optimized geometry can well simulate the molecular structure. Vibrational frequencies were predicted, assigned and compared with the experimental values, which suggest that B3LYP/6-$311G^{**}$ method can well predict the IR spectra. Both the experimental electronic absorption spectra and the predicted ones by B3LYP/6-$311G^{**}$ method reveal three electron-transition bands, with the theoretical ones having some red shifts compared with the experimental data. Natural bond orbital analyses indicate that the absorption bands are mainly derived from the contribution of n $\rightarrow\pi^*$ and $\pi\rightarrow\pi^*$ transitions. Fluorescence spectra determination shows that the title compound can emit blue-light at about 478 nm. On the basis of vibrational analysis, the thermodynamic properties of title compound at different temperature have been calculated, revealing the correlations between $C^0_{p,m}$, $S^0_m$, $H^0_m$ and temperature.

Coverage-dependent adsorption behavior of monoethanolamine on TiO2 (110)

  • Sohn, So-Dam;Kim, Su-Hwan;Kwak, Sang-Kyu;Shin, Hyung-Joon
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2016년도 제50회 동계 정기학술대회 초록집
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    • pp.126-126
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    • 2016
  • Understanding adsorption behavior organic molecules at oxide surfaces is very important for the application of organic-inorganic hybrid materials. Recently, monoethanolamine (MEA) adsorbed on $TiO_2$ surface has received great interests because it can lower the work function of $TiO_2$ in photo-electronic devices such as OLED and solar cells. In this study, we investigated the role of surface defects in adsorption behaviors of MEA at the rutile $TiO_2$ (110) surface by combined study of scanning tunneling microscopy and density functional theory calculations. Our results revealed that oxygen vacancy is the most stable adsorption site for MEA on $TiO_2$ (110) surface at low coverage. As coverage increases, the oxygen vacancies are occupied with the molecules and MEA molecules start to adsorb at Ti rows at higher coverages. Our results show that the defects at oxide surfaces and the intermolecular interactions are important factors for determining stable adsorption structure of MEA at $TiO_2$ (110) surfaces.

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GROSSBERG-KARSHON TWISTED CUBES AND BASEPOINT-FREE DIVISORS

  • HARADA, MEGUMI;YANG, JIHYEON JESSIE
    • 대한수학회지
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    • 제52권4호
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    • pp.853-868
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    • 2015
  • Let G be a complex semisimple simply connected linear algebraic group. The main result of this note is to give several equivalent criteria for the untwistedness of the twisted cubes introduced by Grossberg and Karshon. In certain cases arising from representation theory, Grossberg and Karshon obtained a Demazure-type character formula for irreducible G-representations as a sum over lattice points (counted with sign according to a density function) of these twisted cubes. A twisted cube is untwisted when it is a "true" (i.e., closed, convex) polytope; in this case, Grossberg and Karshon's character formula becomes a purely positive formula with no multiplicities, i.e., each lattice point appears precisely once in the formula, with coefficient +1. One of our equivalent conditions for untwistedness is that a certain divisor on the special fiber of a toric degeneration of a Bott-Samelson variety, as constructed by Pasquier, is basepoint-free. We also show that the strict positivity of some of the defining constants for the twisted cube, together with convexity (of its support), is enough to guarantee untwistedness. Finally, in the special case when the twisted cube arises from the representation-theoretic data of $\lambda$ an integral weight and $\underline{w}$ a choice of word decomposition of a Weyl group element, we give two simple necessary conditions for untwistedness which is stated in terms of $\lambda$ and $\underline{w}$.

도시 저층주거지의 생활권 중심 분석 (The Analysis of a Neighborhood Center in the Urban Low-rise Residential Areas)

  • 구미경;양우현
    • 한국주거학회논문집
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    • 제27권6호
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    • pp.19-29
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    • 2016
  • As a lifeway and social change, the neighborhood build up around elementary school based on Perry's Neighbourhood Unit becomes change. Elementary School does not function as a center of residents' activity or community any longer. Activities occurred near the school move to the community streets that many facilities are distributed to, while utilization of facilities near schools becomes lower. On the bases of the current states, this study aims to draw a practical neighborhood center of residential areas by case study. The research is being mainly about low-rise residential areas in Seoul which includes one elementary school at least. In order to deduct the center of neighborhood, the survey takes two steps. At the preliminary survey, conduct the observation and do an interview to investigate awareness and actual status. Also to analyze practical center, do a main survey about land value, pedestrian volume, distribution of public transit and facility density. The research result shows that there is another activated center street not nearby elementary school in every case. This study assumes that the neighborhood center is not limited around elementary school and could variously build up by circumstances. It has significance that we present a question about the traditional theory and also could be references of the future city maintenance in the long term.

A GRADIENT-T SZE

  • HATTORI MAKOTO;OKABE NOBUHIRO
    • 천문학회지
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    • 제37권5호
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    • pp.543-546
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    • 2004
  • The inverse Compton scattering of the cosmic microwave background (CMB) radiation with electrons in the intracluster medium which has a temperature gradient, was examined by the third-order perturbation theory of the Compton scattering. A new type of the spectrum distortion of the CMB was found and named as gradient T Sunyaev-Zel'dovich effect (gradT SZE). The spectrum has an universal shape. There is a zero distortion point, the cross over frequency, at 326GHz. When the hotter region locates closer to an observer, the intensity becomes brighter than the CMB in the frequency region lower than the cross over frequency and fainter than the CMB in the frequency region higher than the cross over frequency. When the cooler region locates closer to an observer, the distorted part of the spectrum has an opposite sign to the above case. The amplitude of the spectrum distortion does not de-pend on the electron density and depends on the heat conductivity and the total temperature variation along a line of sight. Therefore, the gradT SZE provides an unique opportunity to measure thermally nonequilibrium electron momentum distribution function in the ICM and combined with the X-ray measurements of the electron temperature distribution provides an opportunity of direct measurement of the heat conductivity in the ICM.

Yield and Fracture of Paper

  • Park, Jong-moon;James L. Thorpe
    • 펄프종이기술
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    • 제31권5호
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    • pp.57-72
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    • 1999
  • Traditional theories of the tensile failure of paper have assumed that uniform strain progresses throughout the sheet until an imperfection within the structure causes a catastrophic break. The resistance to tensile elongation is assumed to be elastic , at first, throughout the structure, followed by an overall plastic yield. However, linear image strain analysis (LISA) has demonstrated that the yield in tensile loading of paper is quite non-uniform throughout the structure, Traditional theories have failed to define the flaws that trigger catastrophic failure. It was assumed that a shive or perhaps a low basis weight area filled that role. Studies of the fracture mechanics of paper have typically utilized a well-defined flaw around which yield and failure could be examined . The flaw was a simple razor cut normal to the direction of tensile loading. Such testing is labeled mode I analysis. The included fla in the paper was always normal to the tensile loading direction, never at another orientation . However, shives or low basis weight zones are likely to be at random angular orientations in the sheet. The effects of angular flaws within the tensile test were examined. The strain energy density theory and experimental work demonstrate the change in crack propagation from mode I to mode IIas the initial flaw angle of crack propagation as a function of the initial flaw angle is predicted and experimentally demonstrated.

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펨토초급 극초단 펄스레이저에 의해 가열된 실리콘 내의 열전달 특성에 관한 수치해석 (Numerical Analysis on Heat Transfer Characteristics in Silicon Boated by Picosecond-to-Femtosecond Ultra-Short Pulse Laser)

  • 이성혁;이준식;박승호;최영기
    • 대한기계학회논문집B
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    • 제26권10호
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    • pp.1427-1435
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    • 2002
  • The main aim of the present article is numerically to investigate the micro-scale heat transfer phenomena in a silicon microstructure irradiated by picosecond-to-femtosecond ultra-short laser pulses. Carrier-lattice non-equilibrium phenomena are simulated with a self-consistent numerical model based on Boltzmann transport theory to obtain the spatial and temporal evolutions of the lattice temperature, the carrier number density and its temperature. Especially, an equilibration time, after which carrier and lattice are in equilibrium, is newly introduced to quantify the time duration of non-equilibrium state. Significant increase in carrier temperature is observed for a few picosecond pulse laser, while the lattice temperature rise is relatively small with decreasing laser pulse width. It is also found that the laser fluence significantly affects the N 3 decaying rate of Auger recombination, the carrier temperature exhibits two peaks as a function of time due to Auger heating as well as direct laser heating of the carriers, and finally both laser fluence and pulse width play an important role in controlling the duration time of non-equilibrium between carrier and lattice.

Prediction of Ultra-High ON/OFF Ratio Nanoelectromechanical Switching from Covalently Bound $C_{60}$ Chains

  • Kim, Han Seul;Kim, Yong-Hoon
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2013년도 제44회 동계 정기학술대회 초록집
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    • pp.645-645
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    • 2013
  • Applying a first-principles computational approach combining density-functional theory and matrix Green's function calculations, we have studied the effects [2+2] cycloaddition olligormerization of fullerene $C_{60}$ chains on their junction charge transport properties. Analyzing first the microscopic mechanism of the switching realized in recent scanning tunneling microscope (STM) experiments, we found that, in agreement with experimental conclusions, the device characteristics are not significantly affected by the changes in electronic structure of $C_{60}$ chains. It is further predicted that the switching characteristics will sensitively depend on the STM tip metal species and the associated energy level bending direction in the $C_{60}-STM$ tip vacuum gap. Considering infinite $C_{60}$ chains, however, we confirm that unbound $C_{60}$ chains with strong orbital hybridizations and band formation should in principle induce a much higher conductance state. We demonstrate that a nanoelectromechanical approach in which the $C_{60}-STM$ tip distance is maintained at short distances can achieve a metal-independent and drastically improved switching performance based on the intrinsically better electronic connectivity in the bound $C_{60}$ chains.

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