• Title/Summary/Keyword: Shape Analysis

Search Result 10,672, Processing Time 0.041 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.

Determination of Rock Cleavages Using AMS (Anisotropy of Magnetic Susceptibility): a Case Study on the Geochang Granite Stone, Korea (대자율이방성(AMS) 분석을 통한 석재 결의 파악: 거창 화강석에서의 사례 연구)

  • Cho, Hyeongseong;Kim, Jong-Sun;Kim, Kun-Ki;Kang, Moo-Hwan;Sohn, Young Kwan;Lee, Youn Soo;Jwa, Yong-Joo;Son, Moon
    • The Journal of the Petrological Society of Korea
    • /
    • v.24 no.3
    • /
    • pp.209-231
    • /
    • 2015
  • In granite quarry, stones are generally quarried along easily separating planes called as 'rock cleavage'. Because orientation and characteristics of the rock cleavage are directly involved with easy quarrying, it is the most important factor on selecting a direction of digging. Using AMS (anisotropy of magnetic susceptibility), we attempt to interpret rock fabrics in Geochang Granite Stone (JS, SD, AR, GD, BW, MD quarry) and discuss about determination of rock cleavages and correlation between the rock fabrics and cleavages. Based on mean susceptibility, thermo-susceptibility curves, and hysteresis parameters, Ti-poor MD and/or PSD magnetites are the main contributor to AMS of the granite stones. The systematic magnetic foliations with sub-vertical dip angle are developed in the whole granite quarries. In most of the granite quarries, the magnetic foliations are significantly consistent with grain plane. In the BW quarry, which has higher $P_J$ values than the others, the magnetic foliations coincide exceptionally with rift plane. These results suggest that rock cleavages in granite stone are related to rock fabrics meaning shape and spatial arrangement of crystals. Magnetic fabrics analysis using AMS method, therefore, can be a quantitative and effective tool for determination of rock cleavages in granite quarry.

Conjugate Simulation of Heat Transfer and Ablation in a Small Rocket Nozzle (소형 시험모터의 노즐 열전달 및 삭마 통합해석)

  • Bae, Ji-Yeul;Kim, Taehwan;Kim, Ji Hyuk;Ham, Heecheol;Cho, Hyung Hee
    • Journal of the Computational Structural Engineering Institute of Korea
    • /
    • v.30 no.2
    • /
    • pp.119-125
    • /
    • 2017
  • Ablative material in a rocket nozzle is exposed to high temperature combustion gas, thus undergoes complicated thermal/chemical change in terms of chemical destruction of surface and thermal decomposition of inner material. Therefore, method for conjugate analysis of thermal response inside carbon/phenolic material including rocket nozzle flow, surface chemical reaction and thermal decomposition is developed in this research. CFD is used to simulate flow field inside nozzle and conduction in the ablative material. A change in material density and a heat absorption caused by the thermal decomposition is considered in solid energy equation. And algebraic equation under boundary layer assumption is used to deduce reaction rate on the surface and resulting destruction of the surface. In order to test the developed method, small rocket nozzle is solved numerically. Although the ablation of nozzle throat is deduced to be higher than the experiment, shape change and temperature distribution inside material is well predicted. Error in temperature with experimental results in rapid heating region is found to be within 100 K.

GPR Analysis on Underground Features and Foundation Structure of Cheomseongdae, Gyeongju (GPR 탐사를 통해 본 경주 첨성대 기초 및 주변의 유구 분석)

  • Oh, Hyundok;Kwon, Moonhee;Jang, Hangilro
    • Korean Journal of Heritage: History & Science
    • /
    • v.52 no.4
    • /
    • pp.264-271
    • /
    • 2019
  • Cheomseongdae in Gyeongju, known as an astronomical observatory, is a cultural monument with great historical, academic, and artistic value, as its unique shape is preserved well in its original form. The outer structure, ground stability, and seismic reliability of Cheomseongdae have been assessed by numerous researchers through various scientific methods, but research on the underground structure has been insufficient. This paper contains detailed models of the underground structure of Cheomseongdae interpreted in 2D and 3D images based on the data acquired through GPR surveys conducted of features in and around the base of Cheomseongdae. As a result, the existence of twelve small features arranged in a circle, although only about half of them remain, was confirmed at a depth of 0.4 - 0.6m. Furthermore, a structure three bays long (north-south direction) and four bays wide (east-west direction) was detected beneath Cheomseongdae at the depth of 0.7 - 1.0m. Other than 2 layers of foundations as is known, a square structure with the dimensions of 7m × 7m is situated at a depth of 0.6m, directly under Cheomseongdae, and what is reading that is expected to be the foundation structure of Cheomseongdae was detected and confirmed. This foundation structure is circular with a diameter in the east-west direction of 11m and in the north-south direction of 12m. The northern, western, and eastern edges of this foundation structure are about 1m away from the foundation of Cheomseongdae, whereas the the south side extends to about 5m wide.

Design of In-Wheel Motor for Automobiles Using Parameter Map (파라미터 맵을 이용한 차량용 인휠 전동기의 설계)

  • Kim, Hae-Joong;Lee, Choong-Sung;Hong, Jung-Pyo
    • Journal of the Korean Magnetics Society
    • /
    • v.25 no.3
    • /
    • pp.92-100
    • /
    • 2015
  • Electric Vehicle (EV) can be categorized by the driving method into in-wheel and in-line types. In-wheel type EV does not have transmission shaft, differential gear and other parts that are used in conventional cars, which simplifies and lightens the structure resulting in higher efficiency. In this paper, design method for in-wheel motor for automobiles using Parameter Map is proposed, and motor with continuous power of 5 kW is designed, built and its performance is verified. To decide the capacity of the in-wheel motor that meets the automobile's requirement, Vehicle Dynamic Simulation considering the total mass of vehicle, gear efficiency, effective radius of tire, slope ratio and others is performed. Through this step, the motor's capacity is decided and initial design to determine the motor shape and size is performed. Next, the motor parameters that meet the requirement is determined using parametric design that uses parametric map. After the motor parameters are decided using parametric map, optimal design to improve THD of back EMF, cogging torque, torque ripple and other factors is performed. The final design was built, and performance analysis and verification of the proposed method is conducted by performing load test.

The study for the mouse cerebellum developments irradiated with γ-ray during embryogenesis (감마선 조사에 의한 발생과정 중인 마우스의 소뇌발달에 관한 연구)

  • Park, Il-Kwon;Lee, Kyoung-Youl;Park, O-Sung;Kim, Sung-Hwa;Lee, Guen-Jwa;Lee, Kang-Yi;Min, Tae-Sun;Yook, Hong-Sun;Byun, Myung-Woo;Kim, Moo-Kang
    • Korean Journal of Veterinary Research
    • /
    • v.45 no.2
    • /
    • pp.139-149
    • /
    • 2005
  • In order to study about the lobule and layer formation and cell migration of the mouse cerebellum from at the birth to 15th day effected by 2.5, 5 and 10 Gy r-raddiation at the 19th pregnancy. The routine tissue preparation and staining procedure, Immunohistochemical staining method by the several antibody and western brotting method were utilized from the birth to the15th day. The results were as followings. 1. The body and cerebellum weights were more slowly increase of the the 2.5 Gy, 5 Gy and 10 Gy irradiation group compare to the control group, and the health condition of the 2.5 Gy group was a little bad. but the 10 Gy group was more severe and begun to die from the 12th day after birth. 2. The thickness, proliferation and migration of the 2.5, 5 and 10 Gy irradiated external granular cells from the maginal zone to the medullary area forming the molecular layer from the 6th day to the 15th day after birth were thinner, weaker and more slower according to the radiated dosages than the control group in the cresyl violet staining. 3. The proliteration, migration and lobulation of the 5 Gy radiated groups from the first day to the 15th day after birth were more weak, incomplete and irregular shape in the immunostaining with Dab, Cdk5, P35, calbindin and Zebrin antibody. 4. In the western blotting analysis using the Reelin, Dab, Cdk5 and P35 antibody. The Bands were in the 60 KD, 80 KD, 33 KD and 35 KD, and there were no differences between the control and irradiated groups in the molecular band except the Reelin. 5. As a results, the proliferation and migration of the outer granular and purkinje cells, and lobulation of the cerebellum by the several dosaege of the ${\gamma}$-ray radiation were proportionally incomplete according to dosage.

A Measurement Study of the Modular Shifts in Korean Industrial Ceramic - On the Tablewares during Last 50 Years (한국 산업도자에 있어서 모듈변화의 실측 연구 : 최근 50년간 식기를 중심으로)

  • Son Yeoun-Suck
    • Journal of Science of Art and Design
    • /
    • v.2
    • /
    • pp.42-89
    • /
    • 2000
  • Industrial ceramic of Korean industrial design, especially tableware show different characteristics in their forms between 1940s-1960s, and 1970s-1990s. The shift of such changes can be verified objectively by module measurement. The validity of the results applying this method is supported by the investigation of the change of aesthetic modes in Korean society. The most obvious change in the figurative characteristics of tableware is in the outline of their external shapes. 'Module' is used to describe and analyze the changes of such an external shape more strictly as the objective method and measuring the module is employed. This method was developed by the combination of the method analyzing figurative art works by Re Corbuise who uses 'module' with Hambidge's method to describe and analyze the works by means of the golden section. The shift of flgurative changes of tableware could be examined objectively and elaborately by such a newly developed method. The industrialization of tableware production in Korea was begun in 1940s. Then its design was not activated, but as the society has been stabilized through the liberation and civil war, design was settled in 1960s. After that, the design has played the essential roles in 1970s. And as the importance of design in producing goods has been recognized according to the economic growth. The design of tableware shows a remarkable difference based on 1960s and 1970s in such an economic growth. It is resulted from the scientific data analysis of the design since 1940 without any preference. According to the results which analyze the external shapes of tableware for last 50 years, the tableware designs show much differences between 1940s-1960s, and 1970s-1990s. The figurative changes of Korean tableware show the similar trends to the transitional aspects of the society. Design is the manifestation of aesthetic modes which have been developed in a close relationship to society and especially economy. In Korea the development of design was initiated by the economic growth and the Korean aesthetic modes were also changed with the economic growth. The transitional shift of aesthetic modes shown in the figurative characteristics of tableware which are divided on the basis of 1960s and 1970s was peak in 1970s with the development of economy and design started in 1960s.

  • PDF

Improvement of Abrasion and Debris on Styrene-Butadiene-Styrene Block Copolymer with Carboxylated SBR Latex and Zinc Oxide (카르복실화 SBR 라텍스와 산화아연을 이용한 SBS의 내마모성과 데브리스(debris) 개선 연구)

  • Lee, Jin Hyok;Bae, Jong Woo;Kim, Jung Su;Yoon, Yoo-Mi;Jo, Nam-Ju
    • Elastomers and Composites
    • /
    • v.48 no.3
    • /
    • pp.225-231
    • /
    • 2013
  • In this study, we observed the effect of carboxylated SBR latex and zinc oxide on styrene-butadiene-styrene( SBS) composites for improving abrasion and debris. SBS composite, which added only silica, showed poor mechanical properties, NBS abrasion, and debris, caused by strong filler-filler interaction of silica. In case of adding carboxylated SBR latex, mechanical properties, NBS abrasion and debris of SBS composite were improved. Because of carboxyl group of carboxylated SBR latex interacted with silanol group of silica. Both carboxylated SBR latex and zinc oxide were added, SBS composite showed highest mechanical properties, NBS abrasion, and debris by forming ion cluster between carboxylated SBR latex and zinc oxide. By FT-IR analysis, ion clusters were confirmed that observed zinc carboxylated group stretch peak at $1550{\sim}1650cm^{-1}$ range. SBS composite, SC-4, showed excellent mechanical properties ; tensile strength $156kgf/cm^2$, elongation 936%, tear strength 59.4kgf/cm ; and excellent abrasion characteristics ; NBS abrasion 338%. Also, debris of SC-4 was minimized and showed wave-shape in fracture surface.

Improvement of the Method using the Coefficient of Variation for Automatic Multi-segmentation Method of a Rating Curve (수위-유량관계곡선의 자동구간분할을 위한 변동계수 활용기법의 개선)

  • Kim, Yeonsu;Kim, Jeongyup;An, Hyunuk;Jung, Kwansue
    • Journal of Korea Water Resources Association
    • /
    • v.48 no.10
    • /
    • pp.807-816
    • /
    • 2015
  • In general, the water stage-discharge relationship curve is established based on the assumptions of linearity and homoscedasticity. However, the relationship between the water stage and discharge is affected from geomorphological factors, which violates the basic assumptions of the water stage-discharge relationship curve. In order to reduce the error due to the violations, the curve is divided into several sections based on the manager's judgement considering change of cross-sectional shape. In this research, the objective-splitting criteria of the curve is proposed based on the measured data without the subjective decision. First, it is assumed that the coefficient of variation follows the normal distribution. Then, if the newly calculated coefficient of variation is outside of the 95% confidential interval, the curve is divided. Namely, the groups is divided by the characteristics of the coefficient of variation and the reasonable criteria is provided for establishing a multi-segmented rating curve. To validate the proposed method, it was applied to the data generated by three artificial power functions. In addition, to confirm the applicability of the proposed method, it is applied to the water stage and discharge data of the Muju water stage gauging station and Sangegyo water stage gauging station. As a result, it is found that the automatically divided rating curve improves the accuracy and extrapolation accuracy of the rating curve. Finally, through the residual analysis using Shapiro-Wilk normality test, it is confirmed that the residual of water stage-discharge relationship curve tends to follow the normal distribution.

Analysis and the Assessment of Exterior Design of Functional Sandals for Stature of Achilles Tendons (아킬레스건 신장용 기능성 샌들의 외형 디자인 평가 분석)

  • Yang, Keun-Young
    • The Journal of the Korea Contents Association
    • /
    • v.12 no.6
    • /
    • pp.182-190
    • /
    • 2012
  • Based on the study, the issues and trends in the current functional sandal designs on the same product line will be examined for the future developments for the functional sandals and the results were obtained as follows. First, the sandals must have a high front heel with wide floors that meet the ground. Second, the preference for the chromatic colour is stronger than the achromatic colors. Third, the sandals must be designed in curves in terms of the height and shape of the heels and design must consider the shoe's balance. Fourth, the product must appear big to provide a sense of stability. However, the sandals must not be designed too big to make them look crude or cause inconvenience while exercising. Fifth, the sandals must not be designed in too complex ways. This study has investigated and analyzed the external design of functional sandals and the user reviews on the actual sandals were not done. Through more detailed studies, the diversity in the design of functional sandals must be south and Korea's competitive edge in the industry and design must be secured for the future.