• Bulletin of the Korean Chemical Society
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• v.16 no.10
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• pp.944-952
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• 1995

A generic force field approach has been applied to geometry optimization of penam and cephem crystals. The crystalline state energy and force evaluation with the universal force field (MMFF: Merck Molecular Force Field) results in good agreements with the crystallographic data. Bond lengths are usually correct to within 0.02 Å and bond angles usually to within 2.5°. The conformation of the β-lactam bicyclic rings in the crystal environment is also well reproduced. The results thus demonstrate the applicability of MMFF to modeling of newer molecular constructs in condensed phase.

• Transactions of the Korean Society of Machine Tool Engineers
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• v.17 no.5
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• pp.30-35
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• 2008

As the quality of a weld feint is strongly influenced by process parameters during the welding process, an intelligent algorithms that can predict the bead geometry and shape to accomplish the desired mechanical properties of the weldment should be developed. This paper focuses on the development of mathematical models fur the selection of process parameters and the prediction of bead geometry(bead width, bead height and penetration) in robotic GMA(Gas Metal Arc) welding. Factorial design can be employed as a guide for optimization of process parameters. Three factors were incorporated into the factorial model: arc current, welding voltage and welding speed. A sensitivity analysis has been conducted and compared the relative impact of three process parameters on bead geometry in order to verify the measurement errors on the values of the uncertainty in estimated parameters. The results obtained show that developed mathematical models can be applied to estimate the effectiveness of process parameters for a given bead geometry, and a change of process parameters affects the bead width and bead height more strongly than penetration relatively.

• The KSFM Journal of Fluid Machinery
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• v.20 no.1
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• pp.21-28
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• 2017

Optimization process of pre-swirl nozzle geometry was conducted to improve the discharge coefficient of pre-swirl system by using CFD. The optimization of pre-swirl nozzle shape covered the converging angle and the location of the converging nozzle. Optimization process included Optimal Latin Hyper-cube Design method to get the experimental points and the Kriging method to create the response surface which gives candidate points. The process was finished when the difference between the predicted value and CFD value of candidate point was less than 0.1 %. This paper compared the Reference model, Initial model which is the first model of optimization and Optimized model to study flow characteristics. Finally, the discharge coefficient of Optimized model is improved about 17 % to the Reference model.

• Journal of the Korean Chemical Society
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• v.25 no.3
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• pp.145-151
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• 1981

The intrinsic reactivity of $S_N2$reaction in the gas phase was discussed MO theoretically (CNDO/2). We investigated the changes in geometry and electronic structure by means of the partial geometry optimization for reactantes, transition states, and products with various nucleophiles and leaving groups. We found that it was possible to discuss qualitatively the reactivity of $S_N2$ reaction with CNDO/2 MO calculation and the reactivity was controlled by basicity and of induced polarizability.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 1997.10a
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• pp.158-163
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• 1997

In this paper the tool geometry of the PSS test were optimized in order to assure the reliability of the test. Considering many factors for optimization of the tool geometry, computer-simulation technique using three-dimensional finite element method(FEM) was used. Three design variables -the punch length, punch crown and punch corner radius- are chosen to be optimized according to the Taguchi's experiment technique with the L9 orthogonal array. The optimum condition to ensure the plane strain mode over the overall area of the specimen was clarified. Moreover the simulation results are confirmed by experiment.

• Proceedings of the Computational Structural Engineering Institute Conference
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• 1998.10a
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• pp.3-10
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• 1998

Optimization problems may be devided into geometry optimization problems and topology optimization problems. In this paper, a method using tile equivalent material properties prediction techniques of a particulate-reinforced composites is proposed for the topology optimization. This method makes use of penalty factor in order that regions with intermediate value of design variables can be penalized. The computational results being obtained from PLBA algorithm of some values of penalty factor are presented.

• Proceedings of the Korean Society of Medical Physics Conference
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• 2002.09a
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• pp.146-149
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• 2002

The aim of stereotactic radiosurgery(SRS) is to deliver a high dose to a target region and a low dose to critical organ through only one or a few irradiation. To satisfy this aim, optimized irradiating conditions must be searched in the planning. Thus, many mathematical methods such as gradient method, simulated annealing and genetic algorithm had been proposed to find out the conditions automatically. There were some limitations using these methods: the long calculation time, and the difficulty of unique solution due to the different shape of tumor. In this study, optimization protocol using ideal models and data base was proposed. Proposed optimization protocol constitutes two steps. First step was a preliminary work. Some possible ideal geometry shapes, such as sphere, cylinder, cone shape or the combination, were assumed to approximate the real tumor shapes. Optimum variables such as isocenter position or collimator size, were determined so that the high dose region could be shaped to fit ideal models with the arrangement of multiple isocenter. Data base were formed with those results. Second, any shaped real targets were approximated to these models using geometry comparison. Then, optimum variables for ideal geometry were chosen from the data base predetermined, and final parameters were obtained by adjusting these data. Although the results of applying the data base to patients were not superior to the result of optimization in each case, it can be acceptable as a starting point of plan.

• Steel and Composite Structures
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• v.37 no.6
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• pp.663-678
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• 2020

This paper proposes a novel topology optimization method generating multiple materials for external linear plane crack structures based on the combination of IsoGeometric Analysis (IGA) and eXtended Finite Element Method (X-FEM). A so-called eXtended IsoGeometric Analysis (X-IGA) is derived for a mechanical description of a strong discontinuity state's continuous boundaries through the inherited special properties of X-FEM. In X-IGA, control points and patches play the same role with nodes and sub-domains in the finite element method. While being similar to X-FEM, enrichment functions are added to finite element approximation without any mesh generation. The geometry of structures based on basic functions of Non-Uniform Rational B-Splines (NURBS) provides accurate and reliable results. Moreover, the basis function to define the geometry becomes a systematic p-refinement to control the field approximation order without altering the geometry or its parameterization. The accuracy of analytical solutions of X-IGA for the crack problem, which is superior to a conventional X-FEM, guarantees the reliability of the optimal multi-material retrofitting against external cracks through using topology optimization. Topology optimization is applied to the minimal compliance design of two-dimensional plane linear cracked structures retrofitted by multiple distinct materials to prevent the propagation of the present crack pattern. The alternating active-phase algorithm with optimality criteria-based algorithms is employed to update design variables of element densities. Numerical results under different lengths, positions, and angles of given cracks verify the proposed method's efficiency and feasibility in using X-IGA compared to a conventional X-FEM.

• Advances in Computational Design
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• v.8 no.4
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• pp.309-325
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• 2023

An innovative inertial reactive armor is being developed through a multi-discipline project. Unlike the well-known explosive or non-explosive reactive armour that uses high-energy explosives or bulging effect, the proposed inertial reactive armour uses active disc elements that is set to rotate rapidly upon impact to effectively deflect and disrupt shaped charges and kinetic energy penetrators. The effectiveness of the proposed armour highly depends on the tangential velocity of the impact point on the rotating disc. However,for a single layer armour with an array of high-speed rotating discs, the tangential velocity is relatively low near the center of the disc and is not available between the gap of the discs. Therefore, it is necessary to configure the armor with double layers to increase the tangential velocity at the point of impact. This paper explores a multi-objective geometry design optimization for the double-layered armor using Nelder-Mead optimization algorithm and integration tools of the python programming language. The optimization objectives include maximizing both average tangential velocity and high tangential velocity areas and minimizing low tangential velocity area. The design parameters include the relative position (translation and rotation) of the disc element between two armor layers. The optimized design results in a significant increase of the average tangential velocity (38%), increase of the high tangential velocity area (71.3%), and decrease of the low tangential velocity area (86.2%) as comparing to the single layer armor.

• International Journal of Korean Welding Society
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• v.3 no.2
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• pp.15-23
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• 2003

A genetic algorithm was applied to an arc welding process to determine near optimal settings of welding process parameters which produce good weld quality. This method searches for optimal settings of welding parameters through systematic experiments without a model between input and output variables. It has an advantage of being able to find optimal conditions with a fewer number of experiments than conventional full factorial design. A genetic algorithm was applied to optimization of weld bead geometry. In the optimization problem, the input variables were wire feed rate, welding voltage, and welding speed, root opening and the output variables were bead height, bead width, penetration and back bead width. The number of level for each input variable is 8, 16, 8 and 3, respectively. Therefore, according to the conventional full factorial design, in order to find the optimal welding conditions, 3,072 experiments must be performed. The genetic algorithm, however, found the near optimal welding conditions from less than 48 experiments.