• Title/Summary/Keyword: Partial Order

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Ab Initio Study of the Conformational Isomers of Tetraethyl and Triethyl Esters of Calix[4]arene

  • Choe, Jong-In;Lee, Sang-Hyun
    • Bulletin of the Korean Chemical Society
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    • v.25 no.4
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    • pp.553-556
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    • 2004
  • In this study we have performed ab initio computer simulations to investigate the conformational characteristics of the tetraethyl (1) and triethyl ester (2) of p-tert-butylcalix[4]arene. The structures of different conformational isomers for each compound have been optimized using ab initio RHF/6-31G methods. After optimization, B3LYP/6-31+G(d,p) single point calculations of the final structures are done to include the effect of electron correlation and the basis set with diffuse function and polarization function. Relative stability of tetraethyl ester (1) of p-tert-butylcalix[4]arene is in following order: cone (most stable) > partial cone > 1,3- alternate > 1,2-alternate isomer. Relative stability of triethyl ester (2) of p-tert-butylcalix[4]arene is in following order: cone (most stable) > 2-partial cone > 1-partial cone > 3-partial cone ~ 1,3-alternate ~ 1,2- alternate isomer.

Analysis of Random Ship Rolling Using Partial Stochastic Linearization (통계적 부분선형화 방법을 이용한 선체의 불규칙 횡동요 운동의 해석)

  • Dong-Soo Kim;Won-Kyoung Lee
    • Journal of the Society of Naval Architects of Korea
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    • v.32 no.1
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    • pp.37-41
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    • 1995
  • In order to analyze the rolling motion of a ship in random beam waves we use the partial stochastic linearization method. The quadratic damping and the nonlinear restoring moments given by the odd polynomials up to the 11th order are added to a single degree of freedom linear equation of roll motion. The irregular excitation moment is assumed to be the Gaussian white noise. The statistical characteristics of the response by the partial stochastic linearization method is compared with results by the equivalent linearization method and Monte Carlo simulation. It is fecund that the partial stochastic linearization method is not necessarily superior to the equivalent linearization method.

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A Study on the Nozzle-Rotor Interactions of Partial Admission Supersonic Turbines

  • Seong, Young-sik;Han, Seong-hoon;Kim, Kui-soon;Park, Chang-kyu
    • Proceedings of the Korean Society of Propulsion Engineers Conference
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    • 2004.03a
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    • pp.391-397
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    • 2004
  • The performance characteristics of partial admission supersonic turbines are analyzed by using the commercial CFD program FLUENT6.0. The governing equations were discretized with Euler implicit method in time and 2nd-order upwind scheme of FVM in space. The k-$\varepsilon$ turbulence model was utilized to describe the turbulent flow field. In order to investigate the nozzle--rotor interactions and the effect of partial admission, the flows in supersonic turbine rotor cascades with a nozzle are computed. Extensive computations of partial admission supersonic turbines provide the shock structures and flow patterns in the nozzle and rotor. It is clearly shown that the nozzle flow is highly affected by the shocks or expansion waves propagated from the rotor leading edge. And the rotor flow is also affected by the shocks or wakes originated from the nozzle.

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Study on the Risk Analysis of Complex Electrical Fire by the Partial Disconnection and Tracking (반단선과 트래킹에 의한 복합적 전기화재의 위험성분석 연구)

  • Park, Sang-Min;Kim, Si-Kuk
    • Fire Science and Engineering
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    • v.31 no.4
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    • pp.111-118
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    • 2017
  • The present paper is a study on the risk analysis of complex electrical fire by the partial disconnection and tracking. First, in order to analysis the single cause of electrical fire risk by the partial disconnection, the thermal characteristic has been measured by the change in the number of strands and the rated current of a wire. And then, in order to analysis the electrical fire risk by complex cause, an experiment on the accelerated tracking has been carried out in a condition of partial disconnection and confirmed the fire relation between partial disconnection and tracking. From the experiment, if the partial wire disconnection acts as a single cause, the existing thermal characteristics generated by the flowing current has appeared more clearly by the increase in the flowing current due to the complex action of tracking. Accordingly, the disconnection of strands has appeared by the complex cause due to the drastic temperature increase which was not generated in the single cause. Namely, it has been confirmed that if the partial disconnection and tracking act complexly rather than the risk of electrical fire by the existing partial disconnection, relatively its risk has been increased in large.

SOLVING OF SECOND ORDER NONLINEAR PDE PROBLEMS BY USING ARTIFICIAL CONTROLS WITH CONTROLLED ERROR

  • Gachpazan, M.;Kamyad, A.V.
    • Journal of applied mathematics & informatics
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    • v.15 no.1_2
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    • pp.173-184
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    • 2004
  • In this paper, we find the approximate solution of a second order nonlinear partial differential equation on a simple connected region in $R^2$. We transfer this problem to a new problem of second order nonlinear partial differential equation on a rectangle. Then, we transformed the later one to an equivalent optimization problem. Then we consider the optimization problem as a distributed parameter system with artificial controls. Finally, by using the theory of measure, we obtain the approximate solution of the original problem. In this paper also the global error in $L_1$ is controlled.

On the Contact of Partial Rotor Rub with Experimental Observations

  • Park, Yeon-Sun
    • Journal of Mechanical Science and Technology
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    • v.15 no.12
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    • pp.1630-1638
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    • 2001
  • Partial rotor rub occurs when an obstacle on the stator of a rotating machinery disturbs the free whirling motion of the rotor, which is more common than full annular rub among the cases of rubbing in rotating machinery. The intermittent contacts and friction during partial rotor rub makes the phenomenon complex. The several nonlinear phenomena of superharmonics, subharmonics, and jump phenomenon are demonstrated for the partial rub using an experimental apparatus in this study. The orbit patterns are also measured experimentally. In order to explain the phenomena of partial rotor rub, the analytical model for the contact between the rotor and stator should be chosen carefully. In this respect, a piecewise-linear model and a rebound model using the coefficient of restitution are investigated on the basis of the experimental observations. Also, Numerical simulations for the two models of contact are done for the various system parameters of clearance, contact stiffness, and friction coefficient. The results show that the piecewise-linear model for partial rotor rub is more plausible to explain the experimental observgations.

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A Perceptual Study on the Temporal Cues of English Intervocalic Plosives for Various Groups Depending on Background Language, English Listening Ability, and Age (언어별, 연령별, 수준별 집단에 의한 모음간 영어 파열음 유/무성 인지 연구)

  • Kang, Seok-Han
    • Speech Sciences
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    • v.13 no.2
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    • pp.133-145
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    • 2006
  • In order to understand the various groups' perceptual pattern in both VCV trochee and iambus, this study examined the identification correctness and cue robustness for the unit intervals in light of background language, age, and English listening ability. The 4 groups of Native Speakers of English, Korean College Students of High Listening Achievement, Korean College Students of Low Listening Achievement, and Korean Elementary Students took part in the experiments. Tokens of $/d{\ae}per,\;d{\ae}per,\;d{\ae}per,\;d{\ae}per,\;d{\ae}per,\;d{\ae}per$ in trochee and of $/{\eth}{\partial}\;p{\ae}d,\;{\eth}{\partial}\;b{\ae}d,\;{\eth}{\partial}\;t{\ae}d,\;{\eth}{\partial}\;d{\ae}d,\;{\eth}{\partial}\;k{\ae}d,\;{\eth}{\partial}\;g{\ae}d/$ in iambus were extracted and modified into experimental signals composed of two digits(voiced-1, voiceless-0) by following the temporal intervals, in which the signals consisted of preceding vowel, closure, VOT, and post-vowel. In the first experiment of identification correctness in VCV iambus environment, all groups showed almost 100% correctness rate, while in trochee environment all groups were different(native speaker 87%, college high 74%, college low 70%, elementary 65%). In the second experiment of cue robustness, all groups showed the similar perceptual pattern in both environments. There was the order of robustness cues in VCV trochee: pre-vowel ${\gg}$ closure ${\gg}$ VOT ${\gg}$ post-vowel, while the order in VCV iambus: VOT ${\gg}$ post-vowel ${\gg}$ closure ${\gg}$ pre-vowel. In some condition, however, we found moderately different perceptual pattern depending on language, age and listening level.

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Ab initio Study of the Complexes of Trimethyl Ether of Monodeoxycalix[4]arene with Potassium Ion: Cation-π Interactions

  • Lee, Hyung-Dae;Kim, Kwang-Ho;Lee, Ho-Jun;Lee, Sik;Nanbu, Shinkoh;Choe, Jong-In
    • Bulletin of the Korean Chemical Society
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    • v.27 no.4
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    • pp.508-514
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    • 2006
  • In this study, we have performed ab initio computer simulations to investigate the conformational and complexation characteristics of the trimethyl ether of p-tert-butylmonodeoxycalix[4]arene (6) with a potassium ion. The structures of different conformers of 6 and their potassium complexes were optimized by using ab initio RHF/6-31G and B3LYP/6-31G(d,p) methods. The relative stability of the various conformers of the uncomplexed 6 is in following order: cone (most stable) > 1-partial-cone ~ 2i-partial-cone > 2-partial-cone ~ 1,3-alternate > 3i-partial-cone. However, the relative stability of the conformational complexes of 6 with $K^+$ is in the following order: 2-partial cone ~ 1,3-alternate > cone > 3-partial cone > 1-partial cone (least stable). The highest binding strengths of 2-partial-cone and 1,3-alternate complexes originate from two strong cation-$\pi$ interactions and two strong cation-oxygen interactions in the complex of 6+$K^+$. Due to the cation-$\pi$ interactions, the calculated C-C bond distances in the arenes of the $K^+$-complexes are about 0.0048 $\AA$ longer than the values of their isolated hosts.

mPW1PW91 Calculated Conformational Study of Calix[n]arene (n = 4,5,6): Hydrogen Bond (캘릭스[n]아렌(n = 4,5,6)의 이형체들의 상대적인 안정성과 수소결합에 대한 양자역학적 계산연구)

  • Kim, Kwang-Ho;Choe, Jong-In
    • Journal of the Korean Chemical Society
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    • v.53 no.6
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    • pp.640-652
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    • 2009
  • We have performed mPW1PW91 calculations to investigate the conformational characteristics and hydrogen bonds of p-tert-butylcalix[4]arene (1), p-tert-butylcalix[5]arene (2), calix[6]arene (3) and p-tertbutylcalix[6]arene (4). The structures of the different conformers of 1-3 were optimized by using mPW1PW91/6-31+G(d,p) method. The relative stability of the four conformers of 1 is in the following order: cone (most stable) > partial-cone > 1,2-alternate > 1,3-alternate. The relative stability of the conformers of 2 is in the following order: cone (most stable) > 1,2-alternate > partial-cone > 1,3-alternate. The relative stability of the various conformers of 3 is in the following order: cone (pinched: most stable) > partial-cone > cone (winged) - 1,2-alternate - 1,2,3-alternate > 1,4-alternate > 1,3-alternate > 1,3,5-alternate. The structures of the various conformers of 4 were optimized by using the mPW1PW91/6-31G(d,p) method followed by single point calculation of mPW1PW91/6-31+G(d,p). The relative stability of the conformers of 4 is in the following order: cone (pinched) > 1,2-alternate > cone (winged) > 1,4-alternate - partial-cone > 1,2,3-alternate > 1,3,5-alternate > 1,3-alternate. The primary factor affecting the relative stabilities of the various conformers of the 1-4 are the number and strength of the intramolecular hydrogen bonds. The hydrogen-bond distances are discussed based on two different calculation methods (B3LYP and mPW1PW91).