• Bulletin of the Korean Chemical Society
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• v.30 no.5
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• pp.1139-1142
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• 2009

Refinement of NMR structures by molecular dynamics (MD) simulations with a solvent model has improved the structural quality. In this study, we applied MD refinement with the generalized Born (GB) implicit solvent model to protein structure determined under membrane-like environments. Despite popularity of the GB model, its applications to the refinement of NMR structures of hydrophobic proteins, in which detergents or organic solvents enclose proteins, are limited, and there is little information on the use of another GB parameter for these cases. We carried out MD refinement of crambin NMR structure in dodecylphosphocholine (DPC) micelles (Ahn et al., J. Am. Chem. Soc. 2006, 128, 4398-4404) with GB/Surface area model and two different surface tension coefficients, one for aquatic and the other for hydrophobic conditions. Our data show that, of two structures by MD refinement with GB model, the one refined with the parameter to consider hydrophobic condition had the better qualities in terms of precision and solvent accessibility.

• The Korean Journal of Ceramics
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• v.5 no.4
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• pp.341-347
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• 1999

An ambiguity on the correct room temperature structure of $Bi_5Ti_3FeO_{15}$ was resolved using a combined Rietveld refinement of neutron and X-ray diffraction. The structure of this compound has been reported to have a space group of F2mm (adopting 2-fold rotation symmetry along the c-axis) or A21am. However, our diffraction, study reveals that some reflections would violate F-centering and confirm that the belong to $A2_1$am. Out refinement with the space group of $A2_1$am converged at $R_p=6.85%, R_wp=9.23%$ and $\chi^2$=1.66 for an isotropic temperature model with 85 variables. The lattice constants are a=5.4677(1) $\AA$, b=5.4396(1) $\AA$, and c=41.2475(8)$\AA$. In structure, Ti/Fe atoms at the oxygen octahedral sites of the perovskite unit are completely disordered, resulting in that these atoms are transparent in neutron diffraction. The octahedra of the perovskite unit are relatively displaced along the a-axis against the Bi atoms, which contribute as a major component to the spontaneous polarization of $Bi_5Ti_3FeO_{15}$.

• Applied Microscopy
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• v.36 no.spc1
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• pp.1-7
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• 2006

The three-dimensional structure of an inorganic crystal, $SmZn_{0.67}Sb_2$ (space group $P4/nmm,\;a=4.30(3){\AA}\;and\;c= 10.27(1){\AA}$), was refined by electron crystallography utilizing high voltage electron microscopy (HVEM). Effects of instrumental resolution, image quality, beam damage and specimen tilting on the structure refinement have been evaluated. The instrumental resolution and image quality were the most important factors on the final results in the structure refinement, while the beam damage and specimen tilting effects could be experimentally minimized or controlled. The average phase errors $({\Phi}_{res})$ for the [001], [100] and [110] HVEM images of $SmZn_{0.67}Sb_2$ were $10.1^{\circ},\;9.6^{\circ}\;and\;6.8^{\circ}$, respectively. The atomic coordinates of $SmZn_{0.67}Sb_2$ were consistent within $0.0013{\AA}{\sim}0.0088{\AA}$, compared to the X-ray crystallography data for the same sample.

• Smart Structures and Systems
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• v.15 no.5
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• pp.1329-1344
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• 2015

The stiffness of a structure is one of several structural signals that are useful indicators of the amount of damage that has been done to the structure. To accurately estimate the stiffness, an equation of motion containing a stiffness parameter must first be established by expansion as a linear series model, a Taylor series model, or a power series model. The model is then used in multivariate autoregressive modeling to estimate the structural stiffness and compare it to the theoretical value. Stiffness assessment for modeling purposes typically involves the use of one of three statistical model refinement approaches, one of which is the efficient Akaike information criterion (AIC) proposed in this paper. If a newly added component of the model results in a decrease in the AIC value, compared to the value obtained with the previously added component(s), it is statistically justifiable to retain this new component; otherwise, it should be removed. This model refinement process is repeated until all of the components of the model are shown to be statistically justifiable. In this study, this model refinement approach was compared with the two other commonly used refinement approaches: principal component analysis (PCA) and principal component regression (PCR) combined with the AIC. The results indicate that the proposed AIC approach produces more accurate structural stiffness estimates than the other two approaches.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.42 no.3
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• pp.191-198
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• 2014

During multi-physics or multi-phase simulations accompanying fluid- structure- thermal interaction, data transfer problems always arise along non- matching interfaces caused by different computational meshes for each physical domain. Common- refinement scheme, among many available methods, is attractive since it is known to yield conservative and accurate data transfer for non- matching interface cases. This is particularly important in simulating compressible unsteady fluid- structure- thermal interaction inside solid propellant rockets, where grid size along solid- fluid interfaces is substantially different. From this perspective, we examine performances of common- refinement- based data transfer scheme between structured quadrilateral (structure part) and unstructured triangular (fluid part) meshes by comparing computed results with other data transfer methods.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 2004.08a
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• pp.11-18
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• 2004

Asymmetric rolling, in which the circumferential velocities of the upper and lower rolls are different, can give rise to intense plastic shear strains and in turn shear deformation textures through the sheet thickness. The ideal shear deformation texture of fcc metals can be approximated by the <111> // ND and $\{001\}<110>$ orientations, among which the former improves the deep drawability. The ideal shear deformation texture for bcc metals can be approximated by the Goss $\{110\}<001>\;and\;\{112\}<111>$ orientations, among which the former improves the magnetic permeability along the <100> directions and is the prime orientation in grain oriented silicon steels. The intense shear strains can result in the grain refinement and hence improve mechanical properties. Steel sheets, especially ferritic stainless steel sheets, and aluminum alloy sheets may exhibit an undesirable surface roughening known as ridging or roping, when elongated along RD and TD, respectively. The ridging or roping is caused by differently oriented colonies, which are resulted from the <100> oriented columnar structure in ingots or billets, especially for ferritic stainless steels, that is not easily destroyed by the conventional rolling. The breakdown of columnar structure and the grain refinement can be achieved by asymmetric rolling, resulting in a decrease in the ridging problem.

• Korean Journal of Materials Research
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• v.30 no.8
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• pp.413-420
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• 2020

Lu₃Al_5-xGa_xO₁₂:Ce³⁺,Cr³⁺ powders are prepared using a solid-state reaction method. To determine the crystal structure, Rietveld refinement is performed. The results indicate that Ga³⁺ ions preferentially occupied tetrahedral rather than octahedral sites. The lattice constant linearly increases, obeying Vegard's law, despite the strong preference of Ga³⁺ for the tetrahedral sites. Increasing x led to a blue-shift of the Ce³⁺ emission band in the green region and a change in the emission intensity. Persistent luminescence is observed from the powders prepared with x = 2-3, occurring through a trapping and detrapping process between Ce³⁺ and Cr³⁺ ions. The longest persistent luminescence is achieved for x = 2; its lifetime is at least 30 min. The findings are explained using crystal structure refinement, crystal field splitting, optical band gap, and electron trapping mechanism.

• Bulletin of the Korean Chemical Society
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• v.31 no.9
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• pp.2717-2720
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• 2010

• 한국전산유체공학회:학술대회논문집
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• 2006.05a
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• pp.219-222
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• 2006

• Proceedings of the KSME Conference
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• 2007.05a
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• pp.366-371
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• 2007

In many CAD systems, NURBS has been employed to construct exact geometries. Recently, NURBS finite element analysis methods were proposed by some authors for convenient connection between CAD and finite element analysis. Additional advantages of NURBS FEA, such as exact geometry and no mesh generation, are obtained. However, NURBS is inefficient in local refinement and merging patches. For refinement of local region in interest, additional control points should be inserted into the entire row or column which contains the local region. There is another inefficiency of NURBS during merging patches into a large structure due to propagation of control points. In order to overcome these inefficiencies of NURBS, T-spline was proposed by Sederberg. In this work, T-spline based finite element method is proposed for efficient local refinement and merging patches. At first, accuracy and efficiency of NURBS FEA is verified and efficiency of T-spline FEA is verified by comparing with NURBS FEA.