• 한국전산구조공학회:학술대회논문집
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• 한국전산구조공학회 2006년도 정기 학술대회 논문집
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• pp.299-306
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• 2006

Using a level set method and topological derivatives, a topological shape optimization method that is independent of an initial design is developed for linearly elastic structures. In the level set method, the initial domain is kept fixed and its boundary is represented by an implicit moving boundary embedded in the level set function, which facilitates to handle complicated topological shape changes. The 'Hamilton-Jacobi (H-J)' equation and computationally robust numerical technique of 'up-wind scheme' lead the initial implicit boundary to an optimal one according to the normal velocity field while minimizing the objective function of compliance and satisfying the constraint of allowable volume. Based on the asymptotic regularization concept, the topological derivative is considered as the limit of shape derivative as the radius of hole approaches to zero. The required velocity field to update the H -J equation is determined from the descent direction of Lagrangian derived from optimality conditions. It turns out that the initial holes is not required to get the optimal result since the developed method can create holes whenever and wherever necessary using indicators obtained from the topological derivatives. It is demonstrated that the proper choice of control parameters for nucleation is crucial for efficient optimization process.

• 한국전산구조공학회논문집
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• 제27권1호
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• pp.9-16
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• 2014

레벨셋 기법과 위상민감도를 이용하여 선형 탄성 구조물에 대하여, 초기 설계형상에 의존성이 없는 위상 및 형상 최적설계 기법을 개발하였다. 레벨셋 기법에서는 복잡한 위상 형상변화를 쉽게 다루기 위해 초기 영역은 고정한 채 레벨셋 함수로 표현되는 암시적 이동경계로 경계를 표현한다. 해밀턴-자코비(H-J) 방정식과 수치적으로 강건한 기법인 'up-wind scheme'은 컴플라이언스 목적함수를 최소화시키고 허용체적 제약조건을 만족시키면서, 초기 암시적 경계를 법선 속도장에 따라 최적의 형상으로 이끌어 낸다. 점근적인 정규화 개념에 근거하여, 구멍의 반지름을 0으로 접근시켜 형상 미분의 극한을 취한 위상민감도를 고려하였다. 최적조건으로부터 유도된 라그란지안의 감소 방향을 이용하여 H-J 방정식을 갱신하기 위한 속도장을 결정하였다. 개발한 방법에서는 위상민감도로부터 얻어지는 지표를 이용하여 구멍을 언제든지 어디에서나 생성가능하기 때문에 초기 구멍이 최적 형상을 얻기 위해 요구되지 않는다는 사실을 확인하였다. 또한 효율적인 최적화 과정을 위해서는 구멍 생성을 위한 조정변수의 적절한 선택이 중요함을 확인하였다.

• 한국전산구조공학회논문집
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• 제25권6호
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• pp.559-567
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• 2012

초탄성을 고려한 비선형 구조의 레벨셋 기반 위상 및 형상 최적설계 방법을 개발하였다. 전체 영역에서 재료의 극단적인 불균형 분포로 기인하는 부정확한 접강성행렬(tangent stiffness matrix)로 인해, 비선형 문제의 위상 최적설계는 심각한 수렴성의 어려움을 겪는다. 이를 해결하기 위해, 임의의 형상을 표현할 수 있는 레벨셋 방법의 장점을 이용하여 정확한 접강성 행렬을 구하기 위해 명시적인 경계(explicit boundary)를 이용하였다. 레벨셋 함수로 표현되는 임의의 영역을 암시적 고정 격자(implicit fixed grid)를 이용하여 계산하는 것 대신에 명시적으로 그 영역을 이산화하기 위해 딜라우네이 삼각화 기법(Delaunay triangulation scheme)을 이용하였다. 레벨셋 방정식을 풀기 위해 최적화 조건으로부터 라그란지안(Lagrangian; 목적함수)가 감소하는 방향이 되도록 속도장을 결정하였다. 실제 영역 바깥쪽 속도장은 Adalsteinsson와 Sethian(1999)가 제안한 속도확장 기법을 이용하여 구하였다. 레벨셋 기반의 최적화 기법에 위상 민감도를 이용하여, 최적화 과정에서 원하는 시기와 위치에 위상 변화가 가능하도록 하였다.

• Bulletin of the Korean Chemical Society
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• 제32권12호
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• pp.4352-4360
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• 2011

A four dimensional quantitative structure activity relationship analysis was applied to a series of 50 flavonoid inhibitors of $p56^{lck}$ protein tyrosine kinase by the molecular comparative electron topological method. It was found that the -log (IC50) values of the compounds were highly dependent on the topology, size and electrostatic character of the substituents at seven positions of the flavonoid scaffold in this study. Depending on the negative or positive charge of the groups correctly embedded in these substituents, three-dimensional bio-structure to increase or decrease -log (IC50) values in the training set of 39 compounds was predicted. The test set of 11 compounds was used to evaluate the predictivity of the model. To generate 4D-QSAR model, the defined function groups and pharmacophore used as topological descriptors in the calculation of activity were of sufficient statistical quality ($R^2$ = 0.72 and $Q^2$ = 0.69). Ligand docking approach by using Dock 6.0. These compounds include many flavonoid analogs, They were docked onto human families of p56lck PTKs retrieved from the Protein Data Bank, 1lkl.pdb.

• International Journal of Ocean System Engineering
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• 제1권1호
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• pp.37-45
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• 2011

The nonlinear free-surface motions interacting with a floating body were investigated using the Moving Particle Semi-implicit (MPS) method proposed by Koshizuka and Oka [6] for incompressible flow. In the numerical method, more realistic Lagrangian moving particles were used for solving the flow field instead of the Eulerian approach with a grid system. Therefore, the convection terms and time derivatives in the Navier-Stokes equation can be calculated more directly, without any numerical diffusion, instabilities, or topological failure. The MPS method was applied to a numerical simulation of predicting the efficiency of floating-type breakwater interacting with waves.

• Journal of Ship and Ocean Technology
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• 제10권2호
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• pp.24-36
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• 2006

Ship hullform is usually designed with a curve network, and smooth hullform surfaces are supposed to be generated by filling in (or interpolating) the curve network with appropriate surface patches. Tensor-product surfaces such as B-spline and $B\'{e}zier$ patches are typical representations to this interpolating problem. However, they have difficulties in representing the surfaces of irregular topological type which are frequently appeared in the fore- and after-body of ship hullform curve network. In this paper, we proposed a method that can automatically generate discrete $G^1$ continuous B-spline surfaces interpolating given curve network of ship hullform. This method consists of three steps. In the first step, given curve network is reorganized to be of two types: boundary curves and reference curves of surface patches. Especially, the boundary curves are specified for their surface patches to be rectangular or triangular topological type that can be represented with tensor-product (or degenerate) B-spline surface patches. In the second step, surface fitting points and cross boundary derivatives are estimated by constructing virtual iso-parametric curves at discrete parameters. In the last step, discrete $G^1$ continuous B-spline surfaces are generated by surface fitting algorithm. Finally, several examples of resulting smooth hullform surfaces generated from the curve network data of actual ship hullform are included to demonstrate the quality of the proposed method.

• 대한조선학회논문집
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• 제45권1호
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• pp.1-9
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• 2008

The free-surface motions interacting with structures are investigated numerically using the Moving Particle Semi-implicit (MPS) method proposed by Koshizuka et al. (1996) for solving incompressible flow. In the method, Lagrangian moving particles are used instead of Eulerian approach using grid system. Therefore the terms of time derivatives in Navier-Stokes equation can be directly calculated without any numerical diffusion or instabilities due to the fully Lagrangian treatment of fluid particles and topological failure never occur. The MPS method is applied to the numerical study on the fluid impact loads for wet-drop tests in a LNG tank, and the results are compared with experimental ones.

• Journal of Information Display
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• 제12권3호
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• pp.145-152
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• 2011

Since the discovery of fullerenes as a class of nanostructure compounds, many potential applications have been suggested for their unusual structures and properties. The isolated pentagon rule (IPR) states that all pentagonal carbon rings are isolated in the most stable fullerene. Fullerenes $C_n$ are a class of spherical carbon allotrope group with unique properties. Electron transfer between fullerenes and other molecules is thought to involve the transfer of electrons between the molecules surrounding the fullerene cage. One class of electron transfer molecules is the methanofullerene derivatives ([6,6]-phenyl $C_{61}$-butyric acid methyl ester (PCBM), 4-(2-ethylhexyloxy)-[6,6]-phenyl $C_{61}$-butyric acid methyl ester (p-EHO-PCBM), and 4-(2-ethylhexyloxy)-[6,6]-phenyl $C_{61}$-butyric acid (p-EHO-PCBA), 10-12). It has been determined that $C_{60}$ does not obey IPR. Supramolecular complexes 1-9 and 10-12 are shown to possess a previously unreported host.guest interaction for electron transfer processes. The unsaturated, cis-geometry, thiocrown ethers, (1-9) (described as [X-UT-Y], where X and Y indicate the numbers of carbon and sulfur atoms, respectively), are a group of crown ethers that display interesting physiochemical properties in the light of their conformational restriction compared with a corresponding saturated system, as well as the sizes of their cavities. Topological indices have been successfully used to construct mathematical methods that relate structural data to various chemical and physical properties. To establish a good relationship between the structures of 1-9 with 10-12, a new index is introduced, ${\mu}_{cs}$. This index is the ratio of the sum of the number of carbon atoms ($n_c$) and the number of sulfur atoms ($n_s$) to the product of these two numbers for 1-9. In this study, the relationships between this index and oxidation potential ($^{ox}E_1$) of 1-9, as well as the first to third free energies of electron transfer (${\Delta}G_{et(n)}$, for n = 1-3, which is given by the Rehm-Weller equation) between 1-9 and PCBM, p-EHO-PCBM, and p-EHO-PCBA (10-12) as [X-UT-Y]@R(where R is the adduct PCBM, p-EHO-PCBM, and p-EHO-PCBA group) (13-15) supramolecular complexes are presented and investigated.