• Nuclear Engineering and Technology
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• v.56 no.6
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• pp.2404-2411
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• 2024

The GEOUNED code is specifically designed to convert CAD models, defined using the B-rep approach, into MC radiation transport models, defined using the CSG approach, and vice versa from MC to CAD. This code incorporates standard features commonly found in conversion tools, including decomposition, conversion, and automatic void generation. Additionally, it introduces innovative features, mainly in the automatic void generation part, which are described in this article. GEOUNED has demonstrated successful application in highly detailed 3D models used in fusion neutronics, which are known for their complex geometries, particularly those utilized in ITER. The article includes examples showcasing GEOUNED's performance in these challenging models, as well as custom applications that highlight its flexibility in addressing non-standard problems. The code is open-source and utilizes Open CASCADE as the geometry engine, with FreeCAD serving as the Python API.

• Bulletin of the Korean Chemical Society
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• v.27 no.11
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• pp.1747-1751
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• 2006

The dinuclear tetraazadiphenol macrocyclic nickel(II) complexes [$Ni_2$([20]-DCHDC)]$Cl_2$ (I), [$Ni_2$([20]-DCHDC)]$(ClO_4)_2{\cdot}2CH_3CN $ (II(b)) and [$Ni_2$([20]-DCHDC)$(NCS)_2$] (III) {$H_2$[20]-DCHDC = 14,29-dimethyl-3,10,18,25-tetraazapentacyclo-[25,3,1,$0^{4,9}$,$1^{12,16}$,$0^{19,24}$]ditriacontane-2,10,12,14,16(32),17,27(31), 28,30-decane-31,32-diol} have been synthesized by self-assembly and characterized by elemental analyses, conductances, FT-IR and FAB-MS spectra, and single crystal X-ray diffraction. The crystal structure of II(b) is determined. It crystallizes in the monoclinic space group P2(1)/c. The coordination geometries around Ni(II) ions in I and II(b) are identical and square planes. In complex III each Ni(II) ion is coordinated to $N_2O_2$ plane from the macrocycle and N atoms of NCS- ions occupying the axial positions, forming a square pyramidal geometry. The nonbonded Ni…Ni intermetallic separation in the complex II(b) is 2.8078(10) $\AA$. The FAB mass spectra of I, II and III display major fragments at m/z 635.1, 699.4 and 662.4 corresponding to [$Ni_2$([20]-DCHDC)(Cl + 2H)]$^+$, [$Ni_2$([20]-DCHDC)$(ClO_4\;+\;2H)]^+$ and [$Ni_2$([20]-DCHDC)(NCS) + 6H]$^+$, respectively.

• Journal of the Korean Society of Hazard Mitigation
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• v.8 no.4
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• pp.91-100
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• 2008

Numerical implementation with a Cartesian cut-cell method is conducted in this study. A Cartesian cut-cell method is an easy and efficient mesh generation methodology for complex geometries. In this method, a background Cartesian grid is employed for most of computational domain and a cut-cell grid is applied for the peculiar grids where the flow characteristics are changed such as solid boundary to enhance the accuracy, applicability and efficiency. Accurate representation of complex geometries can be obtained by using the cut-cell method. The cut-cell grids are constructed with irregular meshes which have various shape and size. Therefore, the finite volume method is applied to numerical discretization on a irregular domain. The HLLC approximate Riemann solver, a Godunov-type finite volume method, is employed to discretize the advection terms in the governing equations. The weighted average flux method applied on the Cartesian cut cell grid for stabilization of the numerical results. To validate the numerical model using the Cartesian cut-cell grids, the model is applied to the rectangular tank problem of which the exact solutions exist. As a comparison of numerical results with the analytical solutions, the numerical scheme well represents flow characteristics such as free surface elevation and velocities in x-and y-directions in a rectangular tank with the Cartesian and cut-cell grids.

• Proceedings of the Korean Powder Metallurgy Institute Conference
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• 1997.10a
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• pp.7-7
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• 1997

During sintering of very porous green bodies, as obtained by compaction of hard powders - such as tungsten carbide or ceramics - or by injection moulding, important shrinkage occurs. Due to heterogeneous green density field, gravity effects, friction on the support, thermal gradients, etc., this shrinkage is often non-uniform, which' may induce significant shape changes. As the ratio of compact dimension to powder size is very high, the mechanics of continuum is relevant to model such phenomena. Thus numerical techniques, such as the finite element method can be used to simulate the sintering process and predict the final shape of the sintered part. Such type of simulation has much been developed in the last decade firstly for hot isostatic pressing and next for die compaction. Finite element modelling has been recently applied to free sintering. The simulation of sintering should be based on constitutive equations describing the thermo-mechanical behaviour of the material under any state of stress and any temperature which may arise within the sintering body. These equations can be drawn either from experimental data or from micromechanical models. The experiments usually consist in free sintering and sinter-forging tests. Indeed applying more complex loading conditions at high temperature under controlled atmosphere is delicate. Micromechanical models describe the constitutive behaviour of aggregates of spheres from the deformation of two-sphere contact either by viscous flow or grain boundary diffusion. Such models are not able to describe complex microstructure and mechanisms as observed in real materials but they can give some basic information on the formulation of constitutive equations. Practically both experimental and theoretical approaches can be coupled to identify the constitutive equations. Such procedure has been performed for modelling the sintering of compacts obtained by die pressing of a mixture of tungsten carbide and cobalt powders. The constitutive behaviour of this material during sintering has been described by a linear viscous constitutive model, whose functions have been fitted from results of free sintering and sinter-forging experiments. This model has next been introduced in ABAQUS finite element code to simulate the sintering of heterogeneous green compacts of various geometries at constant temperature. Examples of simulations are shown and compared with experiments.

• Journal of the Korean Magnetic Resonance Society
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• v.9 no.1
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• pp.1-20
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• 2005

Vanadium-incorporated aluminophophate molecular sieve VH-SAPO-11 has been studied by electron spin resonanace (ESR) and electron spin echo modulation (ESEM) spectroscopies to determine the vanadium locatin and interaction with various adsorbate molecules. As-synthsized VH-SAPO-11 contains only vanady1 species with distored octahral coordination. After calcinations in $O_2$ and exposure to moisture, only species A is observed with reduced intensities. Species A is suggested as a VO$(H_2O)_2^{2+$} complex coordinate to three framwork oxygen bonded to aluminum. When calcined, hydrate VH-SAPO-11 is dehydrated at elevated temperature, species A loses it water ligands and transforms to $VO^{2+}$ ions coordinated to three framework oxygens (species B). Species B reduces its intensities significantly after treatment with $O_2$at high temperature, thus suggesting oxidation of $v^{4+}$to $v^{5+}$. When dehydrated VH-SAPO-11 contacts with $D_2O$ at room temperature, the ESR signal of species A is observed. This species assumed as a $VO(O_f)_3(D_2O)_2$, by considering 3 framework oxygens. Adsorption of deuterated methanol on dehydrated VH-SAPO-11 results in another new vanadium species D, which is identified as a $VO(CD_{3}OH)$ complex. When deuterated ethanol is adsorbed on dehydrated VH-SAPO-11, another new vanadium species E identified as a $VO(C_{2}H_{5}OD)^{2+}$, is observed. When deuterated propanol is adsorbed on dehydrated VH-SAPO-11, a new vanadium species F identified as a $VO(C_{3}H_{7}OD)$, is observed. Possible coordination geometries of these various complexes are discussed.

• Journal of the Korean Magnetic Resonance Society
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• v.11 no.2
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• pp.95-109
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• 2007

Vanadium-incorporated aluminophosphate microporous molecular sieve VH-SAPO-42 has been studied by electron spin resonance(ESR) and electron spin-echo modulation (ESEM) spectroscopies to determine the vanadium location and interaction with various adsorbate molecules. The results are interpreted in terms of V(IV) ion location and coordination geometry. Assynthesized VH-SAPO-42 contains only vanadyl species with distorted octahedral or trigonal bipyramidal coordination. Vanadium incorporated into H-SAPO-42 occupied extra-framework site. After calcinations in $O_2$ and exposure to moisture, only species A is observed with reduced intensities. Species A is identified as a $VO(H_2O)_2^{2+}$ complex coordinated to three framework oxygen atoms bonded to aluminum. When hydrated VH-SAPO-42 is dehydrated at elevated temperature by calcination, species A loses its water ligand and transforms to $VO^{2+}$ ions coordinated to three framework oxygens (species B). Species B reduces its intensities significantly after treatment with $O_2$ at high temperature, thus suggesting oxidation of $V^{4+}$ to $V^{5+}$. When dehydrated VH-SAPO-42 makes contact with $D_2O$ at room temperature, the ESR signal of species A is regained. The species is assumed as a $VO(O_f)_3(D_2O)_2$ by considering three framework oxygens. Adsorption of deuterated methanol on dehydrated VH-SAPO-42 results in another new vanadium species D, which is identified as a $VO(CD_3OH)_2$ complex. When deuterated ethylene is adsorbed on dehydrated VH-SAPO-42, another new vanadium species E identified as a $VO(C_2D_4)^{2+}$, is observed. Possible coordination geometries of these various complexes are discussed.

• International Journal of Aeronautical and Space Sciences
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• v.8 no.1
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• pp.95-104
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• 2007

A new design approach of complex geometries such as wing/body configuration is arranged by using overset mesh techniques under large scale computing environment. For an in-depth study of the flow physics and highly accurate design, several special overlapped structured blocks such as collar grid, tip-cap grid, and etc. which are commonly used in refined drag prediction are adopted to consider the applicability of the present design tools to practical problems. Various pre- and post-processing techniques for overset flow analysis and sensitivity analysis are devised or implemented to resolve overset mesh techniques into the design optimization problem based on Gradient Based Optimization Method (GBOM). In the pre-processing, the convergence characteristics of the flow solver and sensitivity analysis are improved by overlap optimization method. Moreover, a new post-processing method, Spline-Boundary Intersecting Grid (S-BIG) scheme, is proposed by considering the ratio of cell area for more refined prediction of aerodynamic coefficients and efficient evaluation of their sensitivities under parallel computing environment. With respect to the sensitivity analysis, discrete adjoint formulations for overset boundary conditions are derived by a full hand-differentiation. A smooth geometric modification on the overlapped surface boundaries and evaluation of grid sensitivities can be performed by mapping from planform coordinate to the surface meshes with Hicks-Henne function. Careful design works for the drag minimization problems of a transonic wing and a wing/body configuration are performed by using the newly-developed and -applied overset mesh techniques. The results from design applications demonstrate the capability of the present design approach successfully.

• Bulletin of the Korean Space Science Society
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• 2004.10b
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• pp.347-350
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• 2004

A space radiation analysis has been used to evaluate an ability of electronic equipment boxes or spacecrafts to endure various radiation effects, so it helps design thicknesses of structure and allocate components to meet the radiation requirements. A comparison study of space radiation dose analysis programs SPENVIS Sectoring Tool (SST) and SIGMA II is conducted through some structure cases, simple sphere shell, box and representative satellite configurations. The results and a discussion of comparison will be given. A general comparison will be shown for understanding those programs. The both programs use the same strategy, solid angle sectoring with ray-tracing method to produce an approximate dose at points in representative simple and complex models of spacecraft structures. Also the particle environment data corresponding to mission specification and radiation transport data are used as input data. But there are distinctions between them. The specification of geometry model and its input scheme, the assignment of dose point and the numbers, the prerequisite programs and ways of representing results will be discussed. SST is a web-based interactive program for sectoring analysis of complex geometries. It may be useful for a preliminary dose assessment with user-friendly interfaces and a package approach. SIGMA II is able to obtain from RSICC (Radiation Safety Information Computational Center) as a FOR-TRAN 77 source code. It may be suitable for either parametric preliminary design or detailed final design, e.g. a manned flight or radiation-sensitive component configuration design. It needs some debugs, recompiling and a tedious work to make geometrical quadric surfaces for actual spacecraft configuration, and has poor documentation. It is recommend to vist RSICC homepage and GEANT4/SSAT homepage.

• Journal of the Korean Chemical Society
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• v.40 no.3
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• pp.187-195
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• 1996

Ab initio SCF calculations have been carried out for the five conceivable trimers formed between one hydrogen cyanide and two hydrogen fluorides using a basis set of TZ＋P quality. Several ground state properties of these trimeric complexes have been evaluated, and compared with those of isolated monomers and appropriate dimers. Computed equilibrium geometries, stabilization energies, and dipole moments are given in order to suppliment the available experimental data. At this level of approximation, intramolecular bond distances are consistently shorter than experimental ones. However, intermolecular distances upon complex formation, and dipole moments are overestimated compared with experimental ones. HCN$(HF)_2$ trimer appears to be the most favourable among the five kinds of trimer complex, and also more stable than $(HCN)_2HF$. The typical features of the non-additivity of intermolecular interaction are relatively strong in the HCN$(HF)_2$ trimer.

• Journal of the Korean Magnetic Resonance Society
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• v.9 no.2
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• pp.138-154
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• 2005

Vanadium-incorporated aluminophosphate molecular sieve $VO^{2+}-SAPO-5$ was studied by electron spin resonance (ESR) and electron spin echo modulation (ESEM) spectroscopies to determine the vanadium structure and interaction with various adsorbate molecules. It was found that the main species at low concentration of vanadium is a monomeric vanadium units in square pyramidal or distorted octahedral coordination, both in oxidation state (IV) for the calcined hydrated material and in oxidation state (V) for the calcined material. After calcinations in $O_2$ and exposure to moisture, only species A is observed with reduced intensities. It is suggested as a $VO(H_2O)_3^{2+}$ complex coordinated to two framework oxygen bonded aluminum. When calcined, hydrated $VO^{2+}-}SAPO-5$ is dehydrated at elevated temperature, a species loses its water ligands and transforms to $VO^{2+}$ ions coordinated to two framework oxygens (species B). Species B reduces its intensity, significantly after treatment with $O_2\;at\;600^{\circ}C$ for 5 h, thus suggesting oxidation of $V^{4+}\;to\;V^{5+}$. When dehydrated $VO^{2+}-SAPO-5$ contacts with $D_2O$ at room temperature, the EPR signal of species A is observed. Thus species assumed as a $VO^{2+}(O_f)_2(D_2O)_3$, by considering two framework oxygens. Adsorption of deuterated ethanol, propanol on dehydrated $VO^{2+}_{-}SAPO-5$ result in another new vanadium species E and F, respectively, which are identified as a $VO^{2+}-(CH_3CH_2OD)_3,\;VO^{2+}-(CH_3CH_2CH_2OD)_2$ complex. When deuterated benzene is adsorbed on dehydrated $VO^{2+}-SAPO-5$, another new vanadium species G, identified as a $VO^{2+}-(C_6D_6)$ is observed. Possible coordination geometries of these various complexes are discussed.