• Bulletin of the Korean Chemical Society
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• 제11권2호
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• pp.144-149
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• 1990

Conformational free energy calculations using an empirical potential function (ECEPP/2) and the hydration shell model were carried out on the sulfonylurea herbicides of bensulfuron methyl (Londax) and metsulfuron methyl (Ally). The conformational energy was minimized from starting conformations which included possible combinations of torsion angles in the molecule. The conformational entropy of each conformation was computed using a harmonic approximation. To understand the hydration effect on the conformation of the molecule in aqueous solution, the hydration free energy of each group was calculated and compared each other. It was found that the low-free-energy conformations of two molecules in aqueous solution prefer the overall folded structure, in which an interaction between the carbonyl group of ester in aryl ring and the first amido group of urea bridge plays an important role. From the analysis of total free energy, the hydration and conformational entropy are known to be essential in stabilizing low-free-energy conformations of Londax, whereas the conformational energy is proved to be a major contribution to the total free energy of low-free-energy conformations of Ally.

• 한국전산구조공학회:학술대회논문집
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• 한국전산구조공학회 2006년도 정기 학술대회 논문집
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• pp.365-372
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• 2006

A new meshfree formulation is developed for material discontinuity problems. A local interfacial jump function which is defined as hyperplane function is embedded in the meshless approximation and the approximation accurately models functions with jumps in the displacement and the derivative fields. Diffuse derivative technique copes with difficulty due to complexity of derivative computation of meshfree approximation. Collocation method with diffuse derivative accelerates computing speed for numerical solution. By solving inclusion and composite material problems, the robustness and effectiveness of the method are verified.

• 한국정밀공학회지
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• 제16권5호통권98호
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• pp.160-168
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• 1999

This paper describes one method of reverse engineering that machines a free form shape without descriptive model. A portable five-axes 3D CMM was used to digitize point data from physical model. After approximation by rational B-spline curve from digitized point data of a geometric shape, a surface was constructed by the skinning method of the cross-sectional design technique. Since a surface patch was segmented by fifteen part, surface merging was also implemented to assure the surface boundary continuity. Finally, composite surface was transferred to commercial CAD/CAM system through IFES translation in order to machine the modeled geometric shape.

• 한국경영과학회지
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• 제25권2호
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• pp.59-66
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• 2000

In this paper we propose an approximation analysis for the system size distribution of the M/G/c system which is transform-free,. At first we borrow the system size distribution from the Markovian service models and then introduce a newly defined parameter in place of traffic intensity. In this step we find the distribution of the number of customers up to c. Next we concentrate on each waiting space of the queue separately rather than consider the entire queue as a whole. Then according to the system state of the arrival epoch we induce the probability distribution of the system size recursively. We discuss the effectiveness of this approximation method by comparing with simulation for the mean system size.

• 대한기계학회논문집
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• 제19권3호
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• pp.806-819
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• 1995

A study of radiative heat heat transfer has been done in the non-orthogonal coordinate system utilizing the finite volume method and the P.1 approximation. Radiation of absorbing, emitting and scattering media in a concentric annulus has been solved using the non-orthogonal coordinate and the calculations were compared with the existing results. The results obtained from the analysis using the finite volume method are in good agreement with the existing calculations for all optical thicknesses. It was also shown that for only optically thick cases, P-1 approximation can be used in a non-orthogonal coordinate. Convective heat transfer analysis has been carried out to obtain the temperature fields in a cross flow around a circular cylinder and the finite volume method was applied in the non-orthogonal coordinate system to analyze radiative heat transfer. Effects of the optical thickness, the ratio of the surface temperature of the cylinder tot he free stream temperature, and the scattering albedo on radiation have been presented.

• Journal of applied mathematics & informatics
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• 제16권1_2호
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• pp.165-181
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• 2004

Based on Landau-type transformation, a Stefan problem with non-linear free boundary condition is transformed into a system consisting of parabolic equation and the ordinary differential equations. Semidiscrete approximations are constructed. Optimal orders of convergence of semidiscrete approximation in $L_2$, $H^1$ and $H^2$ normed spaces are derived.

• Journal of the Korean Society for Industrial and Applied Mathematics
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• 제1권1호
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• pp.1-34
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• 1997

In this study, various available meshless methods are briefly reviewed and the connection among them is investigated. The objective of meshless methods is to eliminate some difficulties which are originated from reliance on a mesh by constructing the approximation entirely in terms of nodes. Especially, focusing on Element Free Galerkin Method(EFGM) based on moving least square interpolants(MLSI), a new implementation is developed based on a variational principle with penalty function method were used to enforce the essential boundary condition. In addition, the weighted orthogonal basis functions are constructed to overcome disadvantage of MLSI.

• Archives of Pharmacal Research
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• 제13권1호
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• pp.43-50
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• 1990

Conformational free energy calculations using an empirical potential function (ECEPP/2) and hydration shell model were carried out on the four-4-aminodiphenyl sulfone analogues of 4, 4'-diamino-2' methyldiphenyl sulfone, 4, 2', 4-triaminodiphenyl sulfone, 4, 4'-diaminodiphenyl sulfone, and 4-aminodiphenyl sulfone as antibacterial agents on Mycobacterium lufu. The conformational energy was minimized from starting conformations which included possible combinations of torsion angles in the molecule. The conformational entropy change of each conformation was computed using a harmonic approximation. To understand the hydration effect on the conformation of the molecule in aqueous solution, the contributions of water-accessible volume and the hydration free energy of each group or atom in the lowest-free-energy conformation was calculated and compared each other. From comparison of the computed lowest-free-energy conformations of four analogues with their antibacterial activities, it is known that the conformation and the hydrophobicity of sulfonyl group and its adjacent carbon atom in each compound are the essential factors to show the strong antibacterial activity.

• 대한수학회지
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• 제33권4호
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• pp.955-982
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• 1996

In surface compression applications, one of the main issues is how to efficiently store and calculate the computer representation of certain surfaces. This leads us to consider a nonlinear approximation by box splines with free knots since, for instance, the nonlinear method based on wavelet decomposition gives efficient compression and recovery algorithms for such surfaces (cf. [12]).

• Steel and Composite Structures
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• 제22권2호
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• pp.277-299
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• 2016

In this paper, free vibration, forced vibration, resonance and stress wave propagation behavior in nanocomposite plates reinforced by wavy carbon nanotube (CNT) are studied by a mesh-free method based on first order shear deformation theory (FSDT). The plates are resting on Winkler-Pasternak elastic foundation and subjected to periodic or impact loading. The distributions of CNTs are considered functionally graded (FG) or uniform along the thickness and their mechanical properties are estimated by an extended rule of mixture. In the mesh-free analysis, moving least squares (MLS) shape functions are used for approximation of displacement field in the weak form of motion equation and the transformation method is used for imposition of essential boundary conditions. Effects of CNT distribution, volume fraction, aspect ratio and waviness, and also effects of elastic foundation coefficients, plate thickness and time depended loading are examined on the vibrational and stresses wave propagation responses of the nanocomposite plates reinforced by wavy CNT.