• 제목/요약/키워드: large deviations

검색결과 205건 처리시간 0.027초

An Efficient Method to Compute Partial Atomic Charges of Large Molecules Using Reassociation of Fragments

  • Lee, Jung-Goo;Jeong, Ho-Young;Lee, Ho-Sull
    • Bulletin of the Korean Chemical Society
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    • 제24권3호
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    • pp.369-376
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    • 2003
  • Coulson (ZINDO), Mulliken $(MP2/6-31G^*)$ and Natural $(MP2/6-31G^*)$ population analyses of several large molecules were performed by the Fragment Reassociation (FR) method. The agreement between the conventional ZINDO (or conventional MP2) and FR-ZINDO (or FR-MP2) charges of these molecules was excellent. The standard deviations of the FR-ZINDO net atomic charges from the conventional ZINDO net atomic charges were 0.0008 for $C_{10}H_{22}$ (32 atoms), 0.0012 for $NH_2-C_{16}O_2H_{28}-COOH$ (53 atoms), 0.0014 for $NH_3^+-C_{16}O_2H_{28}-COOH$ (54 atoms), 0.0017 for $NH_2-C_{16}O_2H_{28}-COO^-$ (52 atoms), 0.0019 for $NH_3^+-C_{16}O_2H_{28}-COO^-$ (53 atoms), 0.0024 for a conjugated model $(O=CH-(CH=CH)_{15}-C=O-(CH=CH)_{12}-CH=CH_2)$, 118 atoms), 0.0038 for aglycoristocetin $(C_{60}N_7O_{19}H_{52}^+$, 138 atoms), 0.0023 for a polypropylene model complexed with a zirconocene catalyst $(C_{68}H-{121}Zr^+$, 190 atoms) and 0.0013 for magainin $(C_{112}N_{29}O_{28}SH_{177}$, 347 atoms), respectively. The standard deviations of the FR-MP2 Mulliken (or Natural) partial atomic charges from the conventional ones were 0.0016 (or 0.0016) for $C_{10}H_{22}$, 0.0019 (or 0.0018) for $NH_2-C_{16}O_2H_{28}-COOH$ and 0.0033 (or 0.0023) for $NH_3^+-C_{16}O_2H_{28}-COO^-$, respectively. These errors were attributed to the shape of molecules, the choice of fragments and the degree of ionic characters of molecules as well as the choice of methods. The CPU time of aglycoristocetin, conjugated model, polypropylene model complexed with zirconocene and magainin computed by the FR-ZINDO method was respectively 2, 4, 6 and 21 times faster than that by the normal ZINDO method. The CPU time of $NH_2-C_{16}O_2H_{28}-COOH\;and\;NH_3^+-C_{16}O_2H_{28}-COO^-$ computed by the FR-MP2 method was, respectively, 6 and 20 times faster than that by the normal MP2 method. The largest molecule calculated by the FR-ZINDO method was B-DNA (766 atoms). These results will enable us to compute atomic charges of huge molecules near future.

FEEDING SYSTEM OF LARGE RUMINANTS IN RURAL BANGLADESH

  • Rahman, M.M.;Islam, M.R.;Rahman, M.M.;Zaman, M.A.;Malek, M.A.
    • Asian-Australasian Journal of Animal Sciences
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    • 제5권2호
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    • pp.349-355
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    • 1992
  • In order to explore feeding practices of large ruminants and methods followed in the rural areas, an exploratory survey was made during the period from January 1988 to January 1989 in eight different agro-ecological areas of Bangladesh in relation to the existing seasons and farmers' categories. The study shows what feeding practices varied (p<0.01) from area to area and season to season but not with the farmers' category. Considering the overall picture of feeding practices existing in the country, it can be observed that bigger proportion of farmers practiced stall feeding and tethering ($38.4{\pm}35.1$) followed by stall fed ($34.3{\pm}35.2$) and grazing or tethering ($17.3{\pm}26.7$). The figure with wider deviations indicates that farmers in the rural areas did not follow a smooth feeding practice, the system is rather a complex, heterogenous and a mere consequence of existing land use system. The results of feeding methods of by-product concentrates indicate that it also varied (p<0.01) from area to area but however, not with seasons and farmers' category. It is observed that bigger proportion of farmers fed concentrates to their animals mixed with water ($74.1{\pm}30.3$) followed by mixed with roughage and water ($10.3{\pm}13.3$) or fed alone ($5.6{\pm}14.2$). The method like feeding practice is also complex and heterogenous in the rural areas of Bangladesh. Hence, it is needed to develop a strategic feeding system and method identifying the problems associated with those.

금강하구 연안역에서 HF radar로 측정한 유속의 정확도 (Accuracy of HF radar-derived surface current data in the coastal waters off the Keum River estuary)

  • 이상호;문홍배;백혜연;김창수;손영태;권효근;최병주
    • 한국해양학회지:바다
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    • 제13권1호
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    • pp.42-55
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    • 2008
  • 금강하구 연안역에서 HF radar로 측정한 유속의 정확도를 평가하기 위해 HF radar의 마주보는 radial 유속들을 비교하고, HF radar로 측정한 유속을 현장측정 유속과 비교하였다. 비교 자료들에 대한 회귀선과 편차는 주성분 분석(Principal Component Analysis)으로 구하였다. HF radar site를 연결하는 선의 중간지점에서 마주보는 radial vector를 비교하였을 때 RMS 편차는 동계에 4.4 cm/s, 하계에 5.4 cm/s이었다. HF radar와 유속계로 측정한 유속성분을 비교하여 분석된 RMS 편차에서 GDOP(Geometric Dilution of Precision) 효과를 제거하였을 때 HF radar의 합성 속도 측정오차는 GDOP 값이 적절한 정점들에서 5.1 cm/s 이내였다. 서로 다른 두 방법에 의해 구해진 이 결과는 연구해역에서 HF radar로 측정된 유속의 정확도 하한이 5.4 cm/s임을 제시한다. 기존의 연구에서와 같이 RMS 편차는 섬 주변에 있는 관측점에서 크게 되고, 두 radar에서 평균거리가 멀어질수록 신호 대 잡음수준과 radial vector 교차각의 감소로 인해 증가하였다. GDOP 값을 이용한 오차분리 과정에서 속도성분별 GDOP 값이 유사하고 비교 유속의 성분별 RMS 편차도 비슷한 값을 보이는 경우 HF radar 유속의 오차가 불확실한 값으로 도출될 수도 있음이 밝혀졌다. GDOP가 정상적인 radar 관측 범위 내에 있는 정점에서 측정된 유속을 조류와 해류로 분리하였을 때 HF radar 유속에서 구해진 조류타원의 특성은 유속계로 측정된 타원특성과 잘 부합하였고, 해류의 시간적 변화는 바람과 밀도장의 외력에 의한 물리적 과정을 반영하는 반응을 보였다.

The Influences of Residual Stress on the Frequency of Ultrasonic Transducers with Composite Membrane Structure

  • Lee Seungmock;Kim Jong-Min;Shin Young-Eui
    • Journal of Mechanical Science and Technology
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    • 제20권1호
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    • pp.76-84
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    • 2006
  • Arrayed ultrasonic sensors based on the piezoelectric thin film (lead-zirconate-titanate: Pb($Zr_{0.52}Ti_{0.48})O_{3}$) having composite membrane structure are fabricated. Different thermal and elastic characteristics of each layer generate the residual stress during the high temperature deposition processes, accomplished diaphragm is consequently bowing. We present the membrane deflection effects originated from the residual stress on the resonant frequencies of the sensor chips. The resonant frequencies ($f_r$) measured of each sensor structures are located in the range of $87.6{\sim}111\;kHz$, these are larger $30{\sim}40\;kHz$ than the resultant frequencies of FEM. The primary factors of $f_r$ deviations from the ideal FEM results are the membrane deflections, and the influence of stiffness variations are not so large on that. Membrane deflections have the effect of total thickness increase which sensitively change the $f_r$ to the positive direction. Stress generations of the membrane are also numerically predicted for considering the effect of stiffness variations on the $f_r$.

FASTRAC 연소기에서 음향공을 이용한 연소불안정 제어 사례 연구 (Case Study on Combustion Stabilization in FASTRAC Thrust Chamber Using Acoustic Cavities)

  • 김홍집;김성구
    • 한국추진공학회지
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    • 제16권5호
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    • pp.29-36
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    • 2012
  • 연소시험을 통한 성공/실패 사례가 있는 FASTRAC 연소기에 대해, 효용성이 검증된 3차원 선형 음향해석을 수행하여 음향공의 물성치 변화에 따른 감쇠 특성을 파악하였다. 음향공의 동조주파수와 감쇠능력을 정량화하기 위해 음향 임피던스 개념을 도입하였다. 기하학적 형상이 주어진 상태에서, 음향공 내부의 음속 변화에 따라 최적의 동조가 가능한 음속을 파악하였다. 최적의 동조가 이루어지기 위한 음향공 내부의 음속 예측 방법을 제시하였다. 이를 통하여 여러 기하학적 형상을 가지는 음향공에 대하여 적용하여 감쇠능력을 정량화함으로써 연소안정성의 확보 여부에 대한 검토가 가능할 것이며, 안정성이 확보되지 못한 경우에 대해서는 그 이유를 명확하게 규명할 수 있을 것이다.

ANGLE CORRECTION FOR FIVE-AXIS MILLING NEAR SINGULARITIES

  • Munlin, M.;Makhanov, S.S.
    • 제어로봇시스템학회:학술대회논문집
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    • 제어로봇시스템학회 2004년도 ICCAS
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    • pp.869-874
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    • 2004
  • The inverse kinematics of five-axis milling machines produce large errors near stationary points of the required surface. When the tool travels cross or around the point the rotation angles may jump considerably leading to unexpected deviations from the prescribed trajectories. We propose three new algorithms to repair the trajectories by adjusting the rotation angles in such a way that the kinematics error is minimized. Given the tool orientations and the inverse kinematics of the machine, we first eliminate the jumping angles exceeding ${\pi}$ by using the angle adjustment algorithm, leaving the jumps less than ${\pi}$ to be further optimized. Next, we propose to apply an angle switching algorithm to compute the rotations and identify an optimized sequence of rotations by the shortest path scheme. Further error reduction is accomplished by the angle insertion algorithm based an o special interpolation to obtain the required rotations near the singularity. We have verified the algorithms by five-axis milling machines, namely, MAHO600E at the CIM Lab of Asian Institute of Technology and HERMLE UWF902H at the CIM Lab of Kasetsart University.

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차량 군집주행을 위한 제어 네트워크의 변수 추정 및 제어 (State Estimation and Control in a Network for Vehicle Platooning Control)

  • 최재원;황태현;김영호
    • 제어로봇시스템학회논문지
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    • 제6권8호
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    • pp.659-665
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    • 2000
  • In this paper a platoon merging control system is considered as a remotely located system with state represented by a stochastic process. in the system it is common to encounter situations where a single decision maker controls a large number of subsystems and observation and control signals are sent over a communication channel with finite capacity and significant transmission delays. Unlike a classical estimation problem where the observation is a continuous process corrupted by additive noise there is a constraint that the observation must be coded and transmitted over a digital communication channel with fintie capacity. A recursive coder-estimator sequence is a state estimation scheme based on observations transmitted with finite communication capacity constraint. in this paper we introduce a stochastic model for the lead vehicle in a platoon of vehicles in a lane considering the angle between the road surface and a horizontal plane as a stochastic process. In order to merge two platoons the lead vehicle of the following platoon is controlled by a remote control station. Using the observation transmitted over communication channel the remote control station designs the feedback controller. The simulation results show that the intervehicle spacings and the deviations from the desired intervehicle spacing are well regulated.

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객체지향 장치 모델링을 이용한 Fault Tree의 자동합성 (Automatic Synthesis of Fault Tree Using Object-oriented Unit Modeling)

  • 황규석;허보경
    • 한국가스학회지
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    • 제5권2호
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    • pp.1-8
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    • 2001
  • 공정의 위험성 평가를 위한 이상트리 작성은 많은 시간과 인력을 요하는 작업으로 대규모 화학공장에 적용하기가 매우 힘들다. 본 연구에서는 화학공정의 이상트리 합성을 위해 장치에서 발생할 수 있는 공정변수의 이탈 및 장치이상에 대한 원인-결과 관계를 나타내는데 필요한 객체지향 지식기반의 프레임워크를 제안하였다. 이상에 대한 원인을 탐색하기 위하여 장치의 객체지향 모델링과 장치간의 연결관계를 이용하여 이탈을 전파하고 이를 통해 이상트리를 합성하였다. 제안된 방법론을 질산 냉각 공정에 적용하여 그 유효성을 검증하였다.

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유체동압베어링의 그르브 성능에 관한 연구 (Study on the Performance of the Grooves for Fluid Dynamic Bearings)

  • 김응철;성세진
    • 전기학회논문지P
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    • 제60권2호
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    • pp.91-93
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    • 2011
  • This paper is presented for the performance of the Fluid Dynamic Bearing(FDB) by the groove design and the tooling condition. Recently, spindle motors which require smaller size, lower sound noise, lower vibration, and higher speed of the rotation have been placed in high value-added products including Digital Lightening Processors(DLP), Hard Disk Drives(HDD), and ODDs. The spindle motors using the sintered porous metal bearing have higher vibration and acoustic noise by dry contact and large tolerance of the bearing parts. The Fluid Dynamic Bearing (FDB) with grooves is appropriate for spindle motors adequate in regards to mechanical vibration and acoustic noise. The paper shows the performance comparisons of between sintered porous metal bearing and FDB, and each FDBs according to the tooling deviations of grooves by the Finite Element Analysis(FEA) of the mechanical field. This paper shows the methods to make the grooves, the groove's depth, and the prototype of the motor with the fluid dynamic bearing. The performance characteristics of the grooves with the FDB are verified by the experimental results.

전기제어 설비의 출력 안정화를 위한 가우시안 접근법 (A Gaussian Approach in Stabilizing Outputs of Electrical Control Systems)

  • 바스넷버룬;방준호;유인호;김태형
    • 전기학회논문지
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    • 제67권11호
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    • pp.1562-1569
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    • 2018
  • Sensor readings always have a certain degree of randomness and fuzziness due to its intrinsic property, other electronic devices in the circuitry, wires and the rapidly changing environment. In an electrical control system, such readings will bring instability in the system and other undesired events especially if the signal hovers around the threshold. This paper proposes a Gaussian-based statistical approach in stabilizing the output through sampling the sensor data and automatic tuning the threshold to the range of multiple standard deviations. It takes advantage of the Central limit theorem and its properties assuming that a large number of sensor data samples will eventually converge to a Gaussian distribution. Experimental results demonstrate the effectiveness of the proposed algorithm in completely stabilizing the outputs over known filtering algorithms like Exponential smoothing and Kalman Filter.