• Proceedings of the Computational Structural Engineering Institute Conference
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• 2006.04a
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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.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.27 no.1
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• pp.9-16
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• 2014

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 are 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.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.25 no.6
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• pp.559-567
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• 2012

A level set based topological shape optimization method for nonlinear structure considering hyper-elastic problems is developed. To relieve significant convergence difficulty in topology optimization of nonlinear structure due to inaccurate tangent stiffness which comes from material penalization of whole domain, explicit boundary for exact tangent stiffness is used by taking advantage of level set function for arbitrary boundary shape. For given arbitrary boundary which is represented by level set function, a Delaunay triangulation scheme is used for current structure discretization instead of using implicit fixed grid. The required velocity field in the actual domain to update the level set equation is determined from the descent direction of Lagrangian derived from optimality conditions. The velocity field outside the actual domain is determined through a velocity extension scheme based on the method suggested by Adalsteinsson and Sethian(1999). The topological derivatives are incorporated into the level set based framework to enable to create holes whenever and wherever necessary during the optimization.

• Bulletin of the Korean Chemical Society
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• v.32 no.12
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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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• v.1 no.1
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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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• v.10 no.2
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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.

• Journal of the Society of Naval Architects of Korea
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• v.45 no.1
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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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• v.12 no.3
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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.