• Title/Summary/Keyword: Structure refinement

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Use of Molecular Replacement to Determine the Phases of Crystal Structure of Taq DNA Polymerase

  • Kim, Young-Soo;Suh, Se-Won
    • BMB Reports
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    • v.29 no.1
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    • pp.38-44
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    • 1996
  • Taq DNA polymerase from Thermus aquaticus has been shown to be very useful in the polymerase chain reaction method, which is being used for amplifying DNA. Not only does Taq DNA polymerase have high commercial value commercial value for the polymerase chain reaction application, but it is also important in studying DNA replication, because it is apparently an homologue to E. coli DNA polymerase I, which has long been used for DNA replication study (Lawyer et ai., 1993). The crystal structure determination of Taq DNA polymerase was initiated. An X-ray diffraction pattern breaks down a crystal structure into discrete sine waves in a Fourier series. The original shape of a crystal object in terms of electron density may be represented as the sum of those sine waves with varying amplitudes and phases in three dimensions. The molecular replacement method was initially employed to provide phase information for the structure of Taq DNA polymerase. The rotation search using the program MERLOT resulted in a solution peak with 5.4 r.m.s. PC-refinement of the X-PLOR program verified the result and also optimized the orientation angles. Next, the translation search using the X-PLOR program resulted in a unique solution peak with 7.35 r.m.s. In addition, the translation search indicated $P3_121$ to be the true space group out of two possible ones. The phase information from the molecular replacement was useful in the MIR phasing experiment.

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High-Temperature Deformation Behavior of Ti3Al Prepared by Mechanical Alloying and Hot Pressing

  • Han, Chang-Suk;Jin, Sung-Yooun;Kwon, Hyuk-Ku
    • Korean Journal of Materials Research
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    • v.30 no.2
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    • pp.57-60
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    • 2020
  • Titanium aluminides have attracted special interest as light-weight/high-temperature materials for structural applications. The major problem limiting practical use of these compounds is their poor ductility and formability. The powder metallurgy processing route has been an attractive alternative for such materials. A mixture of Ti and Al elemental powders was fabricated to a mechanical alloying process. The processed powder was hot pressed in a vacuum, and a fully densified compact with ultra-fine grain structure consisting of Ti3Al intermetallic compound was obtained. During the compressive deformation of the compact at 1173 K, typical dynamic recrystallization (DR), which introduces a certain extent of grain refinement, was observed. The compact had high density and consisted of an ultra-fine equiaxial grain structure. Average grain diameter was 1.5 ㎛. Typical TEM micrographs depicting the internal structure of the specimen deformed to 0.09 true strain are provided, in which it can be seen that many small recrystallized grains having no apparent dislocation structure are generated at grain boundaries where well-developed dislocations with high density are observed in the neighboring grains. The compact showed a large m-value such as 0.44 at 1173 K. Moreover, the grain structure remained equiaxed during deformation at this temperature. Therefore, the compressive deformation of the compact was presumed to progress by superplastic flow, primarily controlled by DR.

Fe-doped beta-tricalcium phosphate; crystal structure and biodegradable behavior with various heating temperature (Fe 이온 치환 beta-tricalcium phosphate의 하소 온도에 따른 미세구조 및 분해 특성)

  • Yoo, Kyung-Hyeon;Kim, Hyeonjin;Sun, Woo Gyeong;Yoon, Seog-Young
    • Journal of the Korean Crystal Growth and Crystal Technology
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    • v.30 no.6
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    • pp.244-250
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    • 2020
  • β-Tricalcium phosphate (β-TCP, Ca3(PO4)2) is a kind of biodegradable calcium phosphate ceramics with chemical and mineral compositions similar to those of bone. It is a potential candidate for bone repair surgery. To improve the bioactivity and osteoinductivity of β-TCP, various ions doped calcium phosphate have been studied. Among them, Iron is a trace element and its deficiency in the human body causes various problems. In this study, we investigated the effect of Fe ions on the structural variation, degradation behavior of β-TCP. Fe-doped β-TCP powders were synthesized by the coprecipitation method, and the heat treatment temperature was set at 925 and 1100℃. The structural analysis was carried out by Rietveld refinement using the X-ray diffraction results. Fe ions existed in a different state (Fe2+ or Fe3+) with different heat treatment temperatures, and the substitution sites (Ca-(4) and Ca-(5)) also changed with temperature. The degradation rate was fastest at Fe-doped β-TCP with heated at 1100℃. The cell viability behavior was also enhanced with the substitution of Fe ions. Therefore, the substitution of Fe ion has accelerated the degradation of β-TCP and improved the biocompatibility. It could be more utilized in biomedical devices.

Analysis of the dynamical behavior of piezoceramic actuators using piezoelectric isogeometric finite elements

  • Willberg, Christian
    • Advances in Computational Design
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    • v.1 no.1
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    • pp.37-60
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    • 2016
  • In this paper an electromechanically coupled isogeometric finite element is utilized to analyse Lamb wave excitation with piezoceramic actuators. An effective actuator design reduces the energy needed for Lamb wave excitation, which is beneficial if a structural health monitoring system should be applied for a structure. For a better understanding of the actuator behavior the piezoeceramics are studied both free and bonded at a structure. The numerical part of the analysis is performed utilizing isogeometric finite elements. To obtain the optimal performance for the numerical analysis the effect of k-refinement of the isogeometric element with respect to the convergence is studied and discussed. The optimal numerical setup with the best convergence rate is proposed and is validated with free piezoeceramic actuators. The validated model is then utilized to study the impact of actuator shape and adhesive bondline effect to the wave amplitude. The study shows that simplified analytical equations do not predict the optimal excitation frequencies for all piezoceramic designs accurately.

The Flame Structure of $CH_4/O_2/N_2$ Premixed Flames on the $O_2$ Enrichment ($CH_4/O_2/N_2$ 예혼합화염에서 산소부화에 따른 화염구조)

  • Lee, Ki-Yong;Nam, Tae-Hyoung;You, Hyun-Seok;Choi, Dong-Soo
    • 한국연소학회:학술대회논문집
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    • 2001.06a
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    • pp.53-59
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    • 2001
  • Experimental measurements are conducted to investigate the structure of flat $CH_4/O_2/N_2$ premixed flames. The flames are simulated using a detailed chemical kinetic mechanism. Four flames established at equivalence ratio = 0.55 are studied with the different $O_2$ enrichment level, ${\Omega}$ = 0.21, 0.25, 0.30, and 0.35. The measured flame speed and species composition profiles are compared with the calculations. Whereas there is overall good agreement between the measurements and predictions, it appears that as the $O_2$ enrichment level is increased the position of the flame is moved toward the exit of the burner and the rapid temperature rise happens near the exit of the burner, and some areas of further refinement in the kinetic mechanism are identified.

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A Refinement Method for Structure from Stereo Motion

  • Park, Sung-Kee;Kim, Mun-Sang;Kweon, In-So
    • 제어로봇시스템학회:학술대회논문집
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    • 2001.10a
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    • pp.63.6-63
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    • 2001
  • For robot navigation and visual reconstruction , structure from motion (SFM) is an active issue in computer vision community and its properties are also becoming well understood. As a drawback in SFM, it is well known that the SFM methods, using small motion model such as optical flow and direct method, have inevitably motion ambiguity between translation and rotation, which is called bas-relief ambiguity. In this paper based on the robust direct method using stereo image sequence, we present a new method for improving those ambiguities. Basically, the direct method uses nearly all image pixels for estimating motion parameters and depths, and global optimization techniques are adopted for finding its solution ...

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Multiblock Grid Generation for Turbomachinery Cascade-Flow Analysis (터보기계 익렬유동해석을 위한 다중블록 격자형성법)

  • Chung H. T.
    • Journal of computational fluids engineering
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    • v.1 no.1
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    • pp.19-25
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    • 1996
  • A multiblock grid generation has been developed to be reliably used for a Navier-Stokes simulation of the turbomachinery flow-fields A multiblock structure simplifies the creation of structured H-grids about complex turbomachinery geometries and facilitate the creation of a grid in the tip flow region. The numerical algorithm adopts the combination of the algebraic and elliptic method to create the internal grids efficiently and quickly. The grid refinement process is enhanced by developing strategies to utilized Bezier curves and splines along with weighted transfinite interpolation technique and by formulating the grid-imbedding method for the viscous boundary-layer meshes. For purposes of illustration, the grid generator is applied to the high turning turbine rotor blades. Two different types of computational grids are provided to be compared with respect to the grid adaptation to the flow simulations. Extension to three-dimensions was done to show the possibility of its application to the tip-flow simulations. The grid quality of the multiblock structure is good in the passages, with gloval orthogonality and adequate smoothness.

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A Study on the Structure and Strength of Rapidly Solidified HSLA Steels (급냉응고한 HSLA강의 조직과 강도에 의한 연구)

  • Nam, Tea-Woon
    • Journal of Korea Foundry Society
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    • v.10 no.2
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    • pp.162-170
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    • 1990
  • The major effects of RSP sre 1) extension of solid solubilities, 2) formation of metastable phaeses, 3) microstructural refinement 4) segregationless. The main trust of this study was to investigate the effects of superimposing RSP on the structure and properties of HSLA steels. Powder was made by NGA (Nitrogen Gas Atomization) process, and consolidated by HIP. The high grain-coarsening resistance of NGA-HIP steels was attributed to a fine dispersion of oxide precipitates. The average grain size for the NGA-HIP steels was somewhat finer than that for the conventional HSLA steels, The impact properteis of NGA-HIP steels were improved over those of the conventional HSLA steels.

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Asymmetrical Contouring Control of Biaxial System (2축 시스템의 비대칭 윤곽제어)

  • Sim, Young Bok;Jung, Yu Chul;Lee, Gun Bok
    • Journal of the Korean Society for Precision Engineering
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    • v.14 no.8
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    • pp.65-72
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    • 1997
  • An asymmetrical cross-coupled compensator to improve the contouring performance is proposed. This is a refinement of the structure suggested by Koren. The position loop is closed with a proportional controller as in the uncoupled system. An additional input term proportional to the component of the contour error along the corresponding axis is included. The controller gains are chosen to give an appropriate frequency response and an optimum range for the damping ratio. The effectiveness of the proposed controller is studied by means of digital simulations of the dynamics of the drives and the controller for 4 types of command trajectories: straight line contour, cornering contour, circular contour, elliptic contour. Substantial improvement in contouring performance is obtained for a range of contouring conditions.

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Neutron Diffraction Study on the Crystal Structure of Yttria-Stabilized Zirconium Oxide (중성자회절법을 이용한 이트리아 저코니아의 결정구조 연구)

  • Jin-Ho Lee;Chang-Hee Lee;Won-Sa Kim
    • Journal of the Mineralogical Society of Korea
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    • v.13 no.3
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    • pp.164-170
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    • 2000
  • Neutron single crystal and powder diffraction techniques have been applied to the structure analysis of yttria-stabilized zirconium, Z $r_{0.73}$ $Y_{0.27}$ $O_{1.87}$., prepared by the skull-melting method. The crystal structure has been determined to be cubic symmetry, space group Fm/equation omitted/ with a=5.155(2)$\AA$, V=136.99(5)$\AA$, Z=4, and R(F)=5.65%, $\omega$R(I)=10.57% for 70 integrated intensities of Bragg Peaks observed from single crystal of Z $r_{0.73}$ $Y_{0.27}$ $O_{1.87}$. The stabilizer atoms randomly occupy the zirconium sites and there are displacements of oxygen atoms with amplitudes of $\Delta$/a~0.033 and 0.11 along <110> and <100> directions from the ideal positions of the fluorite structure, respectively. There are no significant differences in crystallographic data between the single crystal and powder studies. Diffraction pattern after Rietveld refinement, using neutron powder data, has shown the evidence of a tetragonal impurity phase, or a slight tetragonal distortion.

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