• 대한화학회지
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• 제45권5호
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• pp.401-412
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• 2001

$H_{2n+1}^+$ (n=1~6) cluster들에 대하여 높은 수준의 순 이론적(ab initio) 양자역학적 방법을 사용하여 분자 구조, 진동 주파수(vibrational frequency), 그리고 해리 에너지 등을 계산하였다. 분자구조는 $H^+_g$까지는 TZ2P+ d CCSD(T) 수준에서 그리고 $H_{11}^+$과 $H_{13}^+$에 대해서는 TZ2P CCSD(T) 수준까지 최적화하였다. 진동 주파수는 여러 basis set에서 SCF 방법으로 계산하였으며, 본 연구에서 최적화된 모든 분자구조들이 local minimum 구조임을 확인하였다. $H_{2n+1}^+$로부터 $H_2$ 의 해리 에너지($D_e$)는 각각의 최적화된 분자구조에서의 에너지 차로부터 계산하였으며, 영점 진동에너지(ZPVE)를 고려하여, 지금까지의 이론 및 실험결과($D_0$)와 비교하였다.

• Mass Spectrometry Letters
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• 제12권4호
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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.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2007년도 춘계학술대회B
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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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• 제41권5호
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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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• 한국전산유체공학회 2009년 추계학술대회논문집
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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.

• 한국정밀공학회지
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• 제14권4호
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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.

• 전산구조공학
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• 제9권4호
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• pp.141-154
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• 1996

드로네이 요소생성기법은 모델링 영역의 모양에 구애받지 않으면서 요소의 크기제어, 재편성, 국지요소생성 등에 있어서 탁월한 기능을 보여주고 있다. 그러나 생성되는 요소가 선형삼각형요소임으로해서 비압축성 또는 대변위거동의 근사나 복잡한 형상의 영역의 기하학적 근사에 한계를 갖고 있다. 이를 보완하기 위해 기제시된 드로네이 요소생성 알고리즘을 바탕으로한 6절점 삼각요소 생성알고리즘을 제시하여 본 기법의 완성도를 높이고 이를 성형문제에 적용해 보였다.

• 한국전산유체공학회지
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• 제10권1호
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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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• 제18권11호
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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.

• 약학회지
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• 제41권3호
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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.