• 한국의학물리학회:학술대회논문집
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• 한국의학물리학회 2002년도 Proceedings
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• pp.208-210
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• 2002

In a treatment planning for actual patients with a complex internal structure, we often expect that proton beams, which pass through both a bolus and the heterogeneity in body, will form complex dose distributions. Therefore, the accuracy of the calculated dose distributions has to be verified for such a complex object. Then dose distributions formed by proton beams passing through both the bolus and phantoms simulating a clinical heterogeneity in patients were measured using a silicon semiconductor detector. The calculated results by the range-modulated pencil beam algorithm (RMPBA) produced large errors compared with the measured dose distributions since dose calculation using the RMPBA could not predict accurately the edge-scattering effect both in the bolus and in clinical heterogeneous phantoms. On the other hand, in spite of this troublesome heterogeneity, calculated results by the simplified Monte Carlo (SMC) method reproduced the experimental ones well. It is obvious that the dose-calculations by the SMC method will be more useful for application to the treatment planning for proton therapy.

• 한국결정성장학회지
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• 제17권5호
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• pp.192-195
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• 2007

Structural and electronic properties of bulk GaN with nitrogen vacancy($V_N$), oxygen substitution on nitrogen site($O_N$), and complex of nitrogen vacancy and oxygen substitution on nitrogen site($V_N-O_N$) were investigated using the first principle calculations. It was found that stability of defect formation is dependent on the epilayer growth conditions. The complex of $V_N-O_N$ is energetically the most favorable state in a condition of Ga-rich, however, oxygen substitution in nitrogen site is the most favorable state in N-rich condition. The electronic property of complex with negative charge states at $\Gamma$ point was changed from semiconductor to metal. On the contrary, the properties of nitrogen vacancy except for neutral charge state have shown the semiconductor characteristics at $\Gamma$ point. In the oxygen substitution on nitrogen site, the energy differences between conduction band minimum and Fermi level were smaller than that of defect-free GaN.

• Structural Engineering and Mechanics
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• 제77권5호
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• pp.691-703
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• 2021

Reinforced concrete (RC) beams can be subjected to a complex combination of shear forces (V), torsional moments (T), flexural moments (M) and axial loads (N). This paper proposes a unified approach for the analysis of these elements. An existing model for the analysis of orthogonally reinforced concrete membrane elements subjected to in-plane shear and normal stresses is generalized to apply to the case of beams subjected to the complex loading. The combination of V and T can be critical. Torsion is modelled using the hollow-tube analogy. A direct equation for the calculation of the thickness of the equivalent hollow tube is proposed, and the shear stresses caused by V and T are combined using a simple approach. The development and the evaluation of the model are described. The calculations of the model are compared to experimental data from 350 beams subjected to various combinations of stress-resultants and to the calculations of the ACI and the CSA codes. The proposed model provides the most favorable results. It is also shown that it can accurately model the interaction between V and T. The proposed model provides a unified treatment of shear in beams subjected to complex stress-resultants and in thin membrane elements subjected to in-plane stresses.

• Journal of Photoscience
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• 제9권2호
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• pp.362-363
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• 2002

Since chlorophyll a and bacteriochlorophyll a are asymmetric molecules, an external ligand can coordinate to the central Mg atom either from the chiorin macrocycle side where the C13$^2$-methoxycarbonyl moiety protrudes (denoting as the 'back' side) or frome the other side (the 'face' side). We investigated which side of the macrocycle is favored for the ligand coordination, by survey of the highly resolved crystal structures of various photosynthetic proteins and theoretical model calculations. It is found that chlorophyll a as well as bacteriochlorophyll a and b in the photosynthetic proteins mostly bind their ligands on the 'back' sides. This finding was confirmed by the theoretical calculations for methyl chlorophyllide a and methyl bacteriochlorophyllide a as models: the 'back' type ligand-(bacterio )chlorophyll complex was more stable than the 'face' type one. The calculations predicted influence of the Cl3$^2$-stereochemistry on the choice of the side of the ligand coordination, which is discussed in relation to the presence of the Cl3$^2$-epimer of chlorophyll a in photosystem I reaction center [I].

• 한국정밀공학회지
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• 제9권4호
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• pp.65-71
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• 1992

This paper develops an algorithm for efficiently computing the intersection points between rays and an object in a simulated radiograph. This algorithm allows interactive calculation of simulated radiographs for very complex parts. It needs a geometric model of a part which is approximated by a bounding surface made up of flat triangular polygons. Since rays have a point source, a perspective transformation is applied to convert the point source problem to one that has parallel rays. This permits to use a scan-line algorithm which utilizes the coherence of the grid of rays for the intersection calculations. The efficiency of the algorithm is shown by comparing compute time of the intersection calculations to a commercial software that computes each ray intersection independently.

• Bulletin of the Korean Chemical Society
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• 제15권8호
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• pp.658-662
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• 1994

Ab initio and extended Huckel calculations have been applied to discuss the electronic structure, ring inversion barrier, and geometry of the $Cp_2TiS_3$ compound. The deformation of four membered ring in the planar geometry is originated from a second-order Jahn-Teller distortion due to the small energy gap between HOMO and LUMO on the basis of extended Huckel calculations. The puckered $C_s$ geometry is stabilized by the interaction of the $x^2-y^2$ metal orbital with the hybrid orbital in sulfur. Ab initio calculations have been carried out to explore the ring inversion process for the model $Cl_2TiS_3$ compound. We have optimized $C_s$ and $C_{2v}$ structures of the model compound at the RHF level. The energy barriers for the ring inversion are sensitive to the used basis set. With 4-31$G^*$ for the Cl and S ligands, the barriers are computed to be 8.41 kcal/mol at MP2 and 8.02 kcal/mol at MP4 level.

• Bulletin of the Korean Chemical Society
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• 제9권3호
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• pp.153-156
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• 1988

Ab initio calculations are performed for $ArCO_2^+$ and $ArCO_2$. Between the two configurations of $ArCO_2^+$ the orbital interactions and the higher order correlation calculations favor the T-shape, and their interaction energies are calculated to be approximately half the experimental values using 6-31G$^{\ast}$ basis set. In $ArCO_2$, the calculations qualitatively favor the T-structure, which is compatible with the experiment. However, the true interaction energy is obscured since it is within the BSSE limit at this basis set size and the correlation level. Addition of sp type diffuse functions increase the interaction energies by a considerable amount, but the BSSE estimated by CP method are responsible for the significant portion of the difference. The possible equilibrium structure of the $Ar^+-CO_2$ complex, where the charge is localized on Ar, is suggested as having a linear structure. The potential energy surface and the amount of charge transfer are shown to be sensitive to the type and balancing of basis set.

• 한국전산유체공학회지
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• 제5권1호
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• pp.22-26
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• 2000

The flow around a ship is complex, especially, at the stern region of a full ship, where highly curved streamlines, hook-shaped iso-velocity contours, and strong secondary flow exist. To resolve this complex flow, an Algebraic Stress Model(ASM) is applied. The calculations are performed for the HSVA Tanker. The results are improved comparing with those of standard k-ε turbulence model, but still show a little difference from the experiments.

• 대한화학회지
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• 제57권2호
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• pp.216-220
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• 2013

The hydroalumination of cyclopropane has been investigated using the B3LYP density functional method employing several split-valence basis sets. It is shown that the reaction proceeds via an intermediate weakly bound complex and a four-centered transition state. Calculations at higher levels of theory were also performed at the geometries optimized at the B3LYP level, but only slight changes in the barriers were observed. Structural parameters for the transition state are also reported.

• 한국안전학회지
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• 제12권4호
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• pp.27-38
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• 1997

The effect of geometry factors on the combined mode stress intensity factor behaviors of a slant crack in a non-uniform thickness material was analysed by 2-dimensional theoretical analysis. The analysis is based on the Laurent's series expansions of complex potentials where the complex coefficients of the series are determined from the compatibility and the equilibrium conditions of the thickness interface and the stress free conditions of the crack surface. In numerical calculations the perturbation technique is employed. The expressions for the crack tip stress intensity factor are given in the form of power series of dimensionless crack length $\lamda$, and the function of crack slant angle $\alpha$ and thickness ratio $\beta$. The results of numerical calculations for each problems are represented as the correction factors F($\lamda$, $\alpha$, $\beta$). The results clearly show the following characteristics : The correction factors of the combined mode stress intensity factors for a non-uniform thickness material can be defined in the form of F($\lamda$, $\alpha$, $\beta$). The stress intensity factor values for a given crack length are decreased with increase of thickness ratio $\beta$.