• Journal of the Korean Chemical Society
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• v.45 no.5
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• pp.401-412
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• 2001

The geometrical parameters, vibrational frequencies, and dissociation energies for $H_{2n+1}^+$ (n=1~6) clusters have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The equilibrium geometries have been optimized at the self-consistent field (SCF), the single and double excitation configuration interaction (CISD), the coupled cluster with single and double excitation (CCSD), and the CCSD with connected triple excitations [CCSD(T)] levels of theory. The highest levels of theory employed in this study are TZ2P+d CCSD(T) up to $H^+_g$ and TZ2P CCSD(T) for $H_{11}^+$ and $H_{13}^+$. Harmonic vibrational frequencies are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. The dissociation energies, $D_e$, for $H_{2n+1}^+$ (n=26) have been predicted using energy differences at each optimized geometry and zero-point vibrational energies(ZPVEs) have been considered to compare with experimental dissociation energies, $D_0$.

• Mass Spectrometry Letters
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• v.12 no.4
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• pp.179-185
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• 2021

Collision-induced dissociation (CID) combined with electrospray ionization mass spectrometry (ESI-MS) was used to obtain structural information on rat islet amyloid polypeptide (rIAPP) monomers (M) and dimers (D) observed in the multiply charged state in the MS spectrum. MS/MS analysis indicated that the rIAPP monomers adopt distinct structures depending on the molecular ion charge state. Peptide bond dissociation between L₂₇ and P₂₈ was observed in the MS/MS spectra of rIAPP monomers, regardless of the monomer molecular ion charge state. MS/MS analysis of the dimers indicated that D⁵⁺ comprised M²⁺ and M³⁺ subunits, and that the peptide bond dissociation process between the L₂₇ and P₂₈ residues of the monomer subunit was also maintained. The observation of (M+ b₂₇)⁴⁺ and (M+ y₁₀)³⁺ fragment ions were deduced to originate from the two different D⁵⁺ complex geometries, the N-terminal and C-terminal interaction geometries, respectively. The fragmentation pattern of the [M_rIAPP + M_hIAPP]⁵⁺ MS/MS spectrum showed that the interaction occurred between the two N-terminal regions of M_rIAPP and M_hIAPP in the heterogeneous dimer (hetero-dimer) D⁵⁺ structure.

• Proceedings of the KSME Conference
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• 2007.05b
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• pp.2684-2689
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• 2007

Non-equilibrium first order extrapolation boundary condition proposed by Guo et $al.^{(9)}$ proposed has a good application for complex geometries, a second order accuracy and a treatment on non-slip wall boundary condition easily. However it has a lack of the numerical stability from high Reynolds number. Guo et $al.^{(9)}$ substituted the density value of adjacent nodes for the density of boundary nodes. This procedure causes the numerical instability on the boundary. In this paper, we derived a procedure of density extrapolation and compared to previous results.

• Nuclear Engineering and Technology
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• v.41 no.5
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• pp.649-654
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• 2009

The finite element based lattice Boltzmann method (FELBM) has been developed to model complex fluid domain shapes, which is essential for studying fluid-structure interaction problems in commercial nuclear power systems, for example. The present study addresses a new finite element formulation of the lattice Boltzmann equation using a general weighted residual technique. Among the weighted residual formulations, the collocation method, Galerkin method, and method of moments are used for finite element based Lattice Boltzmann solutions. Different finite element geometries, such as triangular, quadrilateral, and general six-sided solids, were used in this work. Some examples using the FELBM are studied. The results were compared with both analytical and computational fluid dynamics solutions.

• 한국전산유체공학회:학술대회논문집
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• 2009.11a
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• pp.218-222
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• 2009

A level-set (LS) method is presented for computation of boiling phenomena which involve liquid-vapor interfaces that evolve, merge and break up in time, the flow and temperature fields influenced by the interfacial motion, and the microlayer that forms between the solid and the vapor phase near the wall. The LS formulation for tracking the phase interfaces is modified to include the effects of phase change on the liquid-vapor interface and contact angle on the liquid-vapor-solid interline. The LS method can calculate an interface curvature accurately by using a smooth distance function. Also, it is straightforward to implement for two-phase flows in complex geometries. The numerical method is applied for analysis of nucleate boiling on a horizontal surface and film boiling on a horizontal cylinder.

• Journal of the Korean Society for Precision Engineering
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• v.14 no.4
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• pp.145-150
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• 1997

A computer-aided process design system for axisymmetric deep drawing products has been developed. An approach to the system is based on the knowledge based system. The hypothesized process outline of the deep drawing operations is generated in the geometrical design module of the system. In this paper, the module has been expanded. The rules of process design sechems for complex cup drawings are formulated from handbooks, experimental results and empirical knowhow of the field experts. The input to the system is final sheet-metal objects geometry and the output from the system is process sequence with intermediate objects geometries and process parameters, such as drawing load, blank holding force, clearance and cup-drawing coefficient.

• Computational Structural Engineering
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• v.9 no.4
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• pp.141-154
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• 1996

Delaunay triangulation is a very powerful method of mesh generation for its versatility such as handling complex geometries, element density control, and local/global remeshing capability, The limit of generating simplex elements(3-node elements in 2-D) only is resolved by adding generation module of 6-node quadratic elements. Since proposed adjacency does not change from 3-node element mesh to 6-node mesh, generation module can utilize the original simplex element generator. Therefore, versatility of the Delaunay triangulation is preserved. A simple upsetting problem is employed to show the possibility of the algorithm.

• Journal of computational fluids engineering
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• v.10 no.1
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• pp.24-30
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• 2005

Unstructured grid system is suitable for flows of complex geometries. For problems with moving boundary walls, the grid system must be time-dependently changing and deforming according to the movement of the boundaries when we use a body fitted grid system. In this paper, a new moving-grid finite-volume method on unstructured grid system is proposed and developed for unsteady compressible flows with shock waves. To assure geometric conservation laws on moving grid system, a control volume on the space-time unified domain is adopted for estimating numerical flux. The method is described and applied for two-dimensional flows.

• Journal of Mechanical Science and Technology
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• v.18 no.11
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• pp.1996-2008
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• 2004

A seamless analysis of material behavior incorporating complex geometry and crack- tip modeling is one of greatly interesting topics in engineering and computational fracture mechanics fields. However, there are still large gaps between the industrial applications and fundamental academic studies due to a time consuming detailed modeling. In order to resolve this problem, a numerical method to calculate an energy release rate by virtual crack closure technique was proposed in this paper. Both free mesh method and finite element method have been utilized and, thereafter, robust local and global elements for various geometries and boundary conditions were generated. A validity of the proposed method has been demonstrated through a series of fracture mechanics analyses without tedious crack-tip meshing.

• YAKHAK HOEJI
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• v.41 no.3
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• pp.298-304
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• 1997

Molecular mechanics and conformation search methods were carried oyt to investigate the relationship between conformations and thromboxane synthetase ingibitory activities of om ega-pyridylalkenoic acids. The initial geometries of ${\omega}$-pyridylalkenoic acids and heme part of cytochrome P-450 were obtained from MM+ geometry optimization. The bond lenths and angles were not varied by step during the conformation searching. Stable conformers of some ${\omega}$-pyridylalkenoic acids were obtained by comformational search method. The distances were 8.5~10.8 ${\AA}$- between N atom at 3-position of pyridine ring and C atom at carboxylic group of stable ${\omega}$-pyridylalkenoic acids. The conformations of ${\omega}$-pyridylalkenoic acids and heme part complex were determined by same method. In theses structures, benzene ring and ethylene group in ${\omega}$-pyridylalkenoic acids are making the structure more rigid and increase inhbitory activity. The electron donating groups in C atom shich is connected to pyridine ring also increase activity.