• Title/Summary/Keyword: model B3

Search Result 3,811, Processing Time 0.032 seconds

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
    • /
    • v.24 no.3
    • /
    • pp.369-376
    • /
    • 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.

Growth curve estimates for wither height, hip height, and body length of Hanwoo steers (Bos taurus coreanae)

  • Park, Hu-Rak;Eum, Seung-Hoon;Roh, Seung-Hee;Sun, Du-Won;Seo, Jakyeom;Cho, Seong-Keun;Lee, Jung-Gyu;Kim, Byeong-Woo
    • Korean Journal of Agricultural Science
    • /
    • v.44 no.3
    • /
    • pp.384-391
    • /
    • 2017
  • Growth curves in Hanwoo steers were estimated by Gompertz, Von Bertalanffy, Logistic, and Brody nonlinear models using growth data collected by the Hanwoo Improvement Center from a total of 6,973 Hanwoo (Bos taurus coreanae) steers 6 to 24 months old that were born between 1996 and 2015. The data included three parameters: A, mature size of body measurement; b, growth ratio; and, k, intrinsic growth rate. Nonlinear regression equations for wither height according to Gompertz, Von Bertalanffy, Logistic, and Brody models were $Y_t=144.7e^{-0.5869e^{-0.00301t}}$, $Y_t=145.3(1-0.1816e^{-0.00284t})^3$, $Y_t=143.1(1+0.7356e^{-0.00352t})^{-1}$, and $Y_t=146.8(1+0.4700e^{-0.00249t})^1$, respectively, while those for hip height were $Y_t=144.5e^{-0.5549e^{-0.00312t}}$, $Y_t=145.0(1-0.1724e^{-0.00295t})^3$, $Y_t=143.1(1+0.6863e^{-0.00360t})^{-1}$, and $Y_t=146.2(1+0.4501e^{-0.00263t})^1$, respectively. Equations for body length $Y_t=174.1e^{-0.8342e^{-0.00289t}}$, $Y_t=175.8(1-0.2500e^{-0.00265t})^3$, $Y_t=170.0(1+1.1548e^{-0.00363t})^{-1}$, and $Y_t=180.3(1+0.6077e^{-0.00215t})^1$, respectively, for the same models. Among the four models, the Brody model resulted in the lowest mean square error, with mean square errors of 31.79, 30.57, and 42.13, respectively, for wither height, hip height, and body length. Also, an estimated birth wither height, birth hip height, and birth body length (77.98, 80.57, and 70.97 cm, respectively) were lower in the Brody model than in other models. An inflection point was not observed during the growth phase of Hanwoo steer according to the growth curves calculated using Gompertz, Von Bertalanffy, and Logistic models. Based on the results, we concluded that the regression equation using the Brody model was the most appropriate among the four growth models. To obtain more accurate parameters, however, using data from a wider production period (from birth to shipping) would be required, and the development of a suitable model for body conformation traits would be needed.

Reinforcement Effectiveness and Arching Effect of Geogrid-Reinforced and Pile-Supported Roadway Embankment (지오그리드로 보강된 성토지지말뚝의 보강 및 아칭효과분석)

  • Shin, Eun Chul;Oh, Young In;Lee, Dong Hyun
    • Journal of the Korean Geosynthetics Society
    • /
    • v.4 no.2
    • /
    • pp.11-18
    • /
    • 2005
  • A pilot scale filed model test and 2-D numerical analysis was conducted to evaluate the effectiveness of constructing a geogrid-reinforced and pile-supported embankment system over soft ground to reduce differential settlement, and the results are presented hearin. Three-by-three pile groups with varying the space between pile were driven into a layer of soft marine clay and a layer of geogrid was used as reinforcement over each pile group. 2-D numerical analysis has been conducted by using the FLAC-2D(Fast Lagrangian Analysis of Continua) program for same condition of field model test. The settlement, vertical stress, and strain of geogrid due to the construction of embankment were measured at various locations. Based on the field model test and numerical analysis results, pile reinforcement generated the soil arching at the midspan of pile cap and the geogrid reinforcement helps reduce the differential settlement of the soft ground by tensile strength of geogrid. Also for $D/b{\geq}6.0$, the effectiveness of geogrid reinforcement in reducing settlement is negligible.

  • PDF

A Study on the Improvement of Digital Periapical Images using Image Interpolation Methods (영상보간법을 이용한 디지털 치근단 방사선영상의 개선에 관한 연구)

  • Song Nam-Kyu;Koh Kawng-Joon
    • Journal of Korean Academy of Oral and Maxillofacial Radiology
    • /
    • v.28 no.2
    • /
    • pp.387-413
    • /
    • 1998
  • Image resampling is of particular interest in digital radiology. When resampling an image to a new set of coordinate, there appears blocking artifacts and image changes. To enhance image quality, interpolation algorithms have been used. Resampling is used to increase the number of points in an image to improve its appearance for display. The process of interpolation is fitting a continuous function to the discrete points in the digital image. The purpose of this study was to determine the effects of the seven interpolation functions when image resampling in digital periapical images. The images were obtained by Digora, CDR and scanning of Ektaspeed plus periapical radiograms on the dry skull and human subject. The subjects were exposed to intraoral X-ray machine at 60kVp and 70 kVp with exposure time varying between 0.01 and 0.50 second. To determine which interpolation method would provide the better image, seven functions were compared; (1) nearest neighbor (2) linear (3) non-linear (4) facet model (5) cubic convolution (6) cubic spline (7) gray segment expansion. And resampled images were compared in terms of SNR(Signal to Noise Ratio) and MTF(Modulation Transfer Function) coefficient value. The obtained results were as follows ; 1. The highest SNR value(75.96dB) was obtained with cubic convolution method and the lowest SNR value(72.44dB) was obtained with facet model method among seven interpolation methods. 2. There were significant differences of SNR values among CDR, Digora and film scan(P<0.05). 3. There were significant differences of SNR values between 60kVp and 70kVp in seven interpolation methods. There were significant differences of SNR values between facet model method and those of the other methods at 60kVp(P<0.05), but there were not significant differences of SNR values among seven interpolation methods at 70kVp(P>0.05). 4. There were significant differences of MTF coefficient values between linear interpolation method and the other six interpolation methods (P< 0.05). 5. The speed of computation time was the fastest with nearest -neighbor method and the slowest with non-linear method. 6. The better image was obtained with cubic convolution, cubic spline and gray segment method in ROC analysis. 7. The better sharpness of edge was obtained with gray segment expansion method among seven interpolation methods.

  • PDF

Visualization and 3D Numerical Analysis of the Circulation Flow of the Neutron Moderator in a Heavy-Water Nuclear Reactor (가압중수형 원자로의 중성자 감속재 순환 유동가시화와 삼차원 전산해석)

  • Eom, Tae-Kwang;Lee, Jae-Young
    • Transactions of the Korean Society of Mechanical Engineers B
    • /
    • v.36 no.2
    • /
    • pp.189-196
    • /
    • 2012
  • The heavy moderator acts as the ultimate heat-sink in an operating CANDU reactor. HUKINS has been developed to investigate moderator flow patterns. HUKINS consists of a 38.4-mm-thick cylindrical shell with a 0.95 m inner diameter and 88 sus-tubes that produce a total heat of 10 kW. A chemical visualization method was selected to estimate the occurrence of typical moderator flow patterns. Momentum-dominated flow, mixed flow, and buoyancy-dominated flow are detected under conditions of a heat load of 7.7 kW and input mass flow rates of 4, 7, and 11 L/min. The experimental results are similar to the results of a CFD simulation that consisted of approximately 1.9 million grids and was conducted using the k-${\varepsilon}$ turbulence model. Therefore, both the present experiments and simulations using HUKINS, a 1/8-scale model, represent all three important flow patterns expected in the real CANDU6 reference reactor. Thus, it has been demonstrated that HUKINS could be useful in the study of CANDU6 moderator circulation.

Outlook Analysis of Future Discharge According to Land Cover Change Using CA-Markov Technique Based on GIS (GIS 기반 CA-Markov 기법을 이용한 토지피복 변화에 따른 미래 유출량 전망 분석)

  • Park, Jin-Hyeog;No, Sun-Hee;Lee, Geun-Sang
    • Journal of the Korean Association of Geographic Information Studies
    • /
    • v.16 no.3
    • /
    • pp.25-39
    • /
    • 2013
  • In this study, the change of the discharge according to the land cover change which acts as one of dominant factors for the outlook of future discharge was analyzed using SWAT(Soil and Water Assessment Tool) model for Yongdam and Daecheong Dam Watershed in the Geum River Basin. The land cover maps generated by Landsat TM satellite images in the past 1990 and 1995 were used as observed data to simulate the land cover in 2000 by CA-Markov serial technique and after they were compared and verified, the changes of land cover in 2050 and 2100 in the future were simulated. The discharge before and after the change of land cover by using input data of SWAT model was compared and analyzed under the A1B scenario. As a result of analyzing the trend in the elapses of year on the land cover in the Geum River Basin, the forest and rice paddy class area steadily decreased while the urban, bare ground and grassland classes increased. As a result of analyzing the change of discharge considering the future change of the land cover, it appeared that the discharge considering the change of land cover increases by 1.83~2.87% on the whole compared to the discharge not considering the change of land cover.

Effect on the Wake Flow according to Various length of Rectangular Cylinder in a Parallel Arrangement (병렬구조를 가진 장방형 실린더의 길이가 후류 유동에 미치는 영향)

  • Choe, Sang-Bom;Cho, Dae-Hwan
    • Journal of the Korean Society of Marine Environment & Safety
    • /
    • v.20 no.6
    • /
    • pp.760-767
    • /
    • 2014
  • An experimental study is carried out to investigate the effect of jet stream in the gab of rectangular cylinders with different length in a parallel arrangement by using PIV method in a circulating water channel. The height(h) of the rectangular cylinder and the gap between the cylinder is 10mm, and the width(B) which is 300mm. The length of the model for flow direction was applied to 30mm, 60mm, 90mm & 120mm, The aspect ratio of a model on the basis of height(H=30mm) is 1, 2, 3 and 4. Reynolds number $Re=1.4{\times}10^4$, $Re=2.0{\times}10^4$, $Re=2.9{\times}10^4$ based on the height(H) of model for the distance of tidal distributions as of water depth have been applied during the whole experiments. The measurement area was set to 5H rear of the cylinder. As a result, Vortex size in the wake area were increased as velocity increased. and high aspect ratio increased through-flow velocity component in the near wake. Velocity deficit increased highly after near-wake area and low aspect ratio.

Comparison of Behaviors of Jointless Bridge according to Depth of Abutment Among Numerical Models (수치해석 모델에 따른 무조인트 교량의 교대 깊이별 거동 비교)

  • Kim, Seung-Won;Lee, Hwan-Woo
    • Journal of the Computational Structural Engineering Institute of Korea
    • /
    • v.35 no.3
    • /
    • pp.167-174
    • /
    • 2022
  • This study investigates the behavior of a jointless bridge that integrates superstructure and abutment without an expansion joint. Based on the sensitivity analyses conducted in previous studies, a shell-based model was determined to be the most suitable numerical analysis model for jointless bridges due to the similarity of the model's results compared with the obtained displacement shape, which was influenced by relative errors, precision, and practical aspects. Accordingly, the behavior of a jointless bridge was analyzed at various wall depths using shell element-based and solid element models. In addition, the results of MIDAS Civil and ABAQUS analysis programs were compared. In the case of semi-integrated bridges (A and B), the displacement decreased as the wall depth increased due to the ground reaction force in Case 1 under a linear spring condition and +30℃. In the case where temperature was -30℃, the change in displacement was small because the ground reaction did not occur. As for bridge C (a fully integrated alternating bridge) and bridge D (an integrated chest wall alternating bridge), the displacement decreased as the wall depth increased at both +30 and -30℃ due to pile resistance. As for the comparison between the analysis programs used, the relative error in Case 1 was small, whereas a significant difference in Case 2 was observed. The foregoing variation is possibly due to the difference in the application of the nonlinear spring in the programs.

The Prediction of Durability Performance for Chloride Ingress in Fly Ash Concrete by Artificial Neural Network Algorithm (인공 신경망 알고리즘을 활용한 플라이애시 콘크리트의 염해 내구성능 예측)

  • Kwon, Seung-Jun;Yoon, Yong-Sik
    • Journal of the Korea institute for structural maintenance and inspection
    • /
    • v.26 no.5
    • /
    • pp.127-134
    • /
    • 2022
  • In this study, RCPTs (Rapid Chloride Penetration Test) were performed for fly ash concrete with curing age of 4 ~ 6 years. The concrete mixtures were prepared with 3 levels of water to binder ratio (0.37, 0.42, and 0.47) and 2 levels of substitution ratio of fly ash (0 and 30%), and the improved passed charges of chloride ion behavior were quantitatively analyzed. Additionally, the results were trained through the univariate time series models consisted of GRU (Gated Recurrent Unit) algorithm and those from the models were evaluated. As the result of the RCPT, fly ash concrete showed the reduced passed charges with period and an more improved resistance to chloride penetration than OPC concrete. At the final evaluation period (6 years), fly ash concrete showed 'Very low' grade in all W/B (water to binder) ratio, however OPC concrete showed 'Moderate' grade in the condition with the highest W/B ratio (0.47). The adopted algorithm of GRU for this study can analyze time series data and has the advantage like operation efficiency. The deep learning model with 4 hidden layers was designed, and it provided a reasonable prediction results of passed charge. The deep learning model from this study has a limitation of single consideration of a univariate time series characteristic, but it is in the developing process of providing various characteristics of concrete like strength and diffusion coefficient through additional studies.

Numerical Investigations of Physical Habitat Changes for Fish induced by the Hydropeaking in the Downstream River of Dam (댐 하류 하천에서 발전방류로 인한 어류 물리서식처 변화 수치모의)

  • Kang, Hyeongsik;Im, Dongkyun;Kim, Kyu-Ho
    • KSCE Journal of Civil and Environmental Engineering Research
    • /
    • v.30 no.2B
    • /
    • pp.211-217
    • /
    • 2010
  • This paper presents numerical investigations of the physical habitat changes induced by the hydropeaking in the downstream river of dam. For the two-dimensional ecohydraulic simulations, River2D model is used. Pirami (Zacco platypus) is selected as the target fish for investigating the impact of the hydropeaking. For validation of the model, the water surface elevations are simulated with two different water discharges. The computed results are compared with field data in the literature, and the result shows that the model successfully simulates the water flows. The weight usable area (WUA) of Pirami with the life cycle and the composite suitability index with different water discharges are computed and discussed. The results show that habitat for Pirami appears to be best in the bend region downstream of the dam. The discharge of the maximum WUA for adult Pirami is computed to be about 9 $m^3/s$. Also, the WUA computed in a condition of hydropeaking during seven days are presented. The averaged discharge of the hydropeaking appears to be about 20% larger than the drought flow, but the WUA by the hydropeaking is computed to be 60-100% smaller. This result shows that the hydropeaking reduces quantity of habitat available to fish.