• Bulletin of the Korean Chemical Society
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• v.23 no.1
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• pp.107-111
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• 2002

The OSS2 (Oj？me-Shavitt-Singer 2)[L. Oj？me et al., J. Chem. Phys. 109, 5547 (1998)] model for the solvated proton in water is examined for $H_2O,\;H_3O^+,\;H_5O_2^+,\;H_7O_3^+,\;and\;H_9O_4^-$ by molecular dynamics (MD) simulations. The equilibrium molecular geometries and energies obtained from MD simulations at 5.0 and 298.15 K agree very well with the optimized calculations.

• Journal of the Korean Institute of Telematics and Electronics A
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• v.31A no.4
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• pp.106-115
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• 1994

This paper presents the design of a technology mapping system for optimizing delays of combinational and synchronous sequential logic circuits. The proposed system performs delay optimization for combinational logic circuits by remapping, buffering, and gate merging methods through the correct delay calculation in which the loading values are considered. To get time optimized synchronous sequential circuits, heuristic algorithms are proposed. The proposed algorithms reallocate registers by considering the critical path characteristics. Experimental results show that the proposed system produces a more optimized technology mapping for MCNC benchmarks compared with mis-II.

• 한국신재생에너지학회:학술대회논문집
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• 2005.06a
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• pp.68-71
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• 2005

In the case of wind turbine design, Optimization of tower structure is very important because tower generally takes about $20\%$ of overall turbine cost. In this paper, we calculated wind loads considering vortex shedding, and optimized tower flange using the calculation results. For optimization, we used FEM to analyze structural strength of the flange and blade momentum theory to calculate wind loads.

• The Journal of Korean Society for Radiation Therapy
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• v.24 no.2
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• pp.137-147
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• 2012

Purpose: Analyze the Effectiveness of Radiation Treatment Planning by dose calculation and optimization algorithm, apply consideration of actual treatment planning, and then suggest the best way to treatment planning protocol. Materials and Methods: The treatment planning system use Eclipse 10.0. (Varian, USA). PBC (Pencil Beam Convolution) and AAA (Anisotropic Analytical Algorithm) Apply to Dose calculation, DVO (Dose Volume Optimizer 10.0.28) used for optimized algorithm of Intensity Modulated Radiation Therapy (IMRT), PRO II (Progressive Resolution Optimizer V 8.9.17) and PRO III (Progressive Resolution Optimizer V 10.0.28) used for optimized algorithm of VAMT. A phantom for experiment virtually created at treatment planning system, $30{\times}30{\times}30$ cm sized, homogeneous density (HU: 0) and heterogeneous density that inserted air assumed material (HU: -1,000). Apply to clinical treatment planning on the basis of general treatment planning feature analyzed with Phantom planning. Results: In homogeneous density phantom, PBC and AAA show 65.2% PDD (6 MV, 10 cm) both, In heterogeneous density phantom, also show similar PDD value before meet with low density material, but they show different dose curve in air territory, PDD 10 cm showed 75%, 73% each after penetrate phantom. 3D treatment plan in same MU, AAA treatment planning shows low dose at Lung included area. 2D POP treatment plan with 15 MV of cervical vertebral region include trachea and lung area, Conformity Index (ICRU 62) is 0.95 in PBC calculation and 0.93 in AAA. DVO DVH and Dose calculation DVH are showed equal value in IMRT treatment plan. But AAA calculation shows lack of dose compared with DVO result which is satisfactory condition. Optimizing VMAT treatment plans using PRO II obtained results were satisfactory, but lower density area showed lack of dose in dose calculations. PRO III, but optimizing the dose calculation results were similar with optimized the same conditions once more. Conclusion: In this study, do not judge the rightness of the dose calculation algorithm. However, analyzing the characteristics of the dose distribution represented by each algorithm, especially, a method for the optimal treatment plan can be presented when make a treatment plan. by considering optimized algorithm factors of the IMRT or VMAT that needs to optimization make a treatment plan.

• 한국연소학회:학술대회논문집
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• 2014.11a
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• pp.71-72
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• 2014

The current paper introduce the flame transfer function calculation results using CFD in order to quantify the heat release fluctuations in a lean premixed gas turbine combustor. Comparisons of the modeled and measured flame shapes were made using the optimized heat transfer conditions.

• Bulletin of the Korean Chemical Society
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• v.12 no.3
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• pp.328-331
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• 1991

Fully optimized MNDO molecular orbital calculations are performed for N-nitroso-azirine (Ⅰ) and-diaziridine (Ⅱ). The ground state geometries show the nonplanar configuration around the imino nitrogen. The nitroso group rotational energy barriers and the ring inversion energy barriers are also discussed.

• Bulletin of the Korean Chemical Society
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• v.35 no.9
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• pp.2738-2742
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• 2014

Geometry relaxation effects on the formation of benzene excimer were investigated by means of ab initio calculation at SOS-CIS($D_0$)/aug-cc-pVDZ level. In the case of T-shaped dimer configuration, intermolecular interactions in the excited states are found to be nearly the same as those in the ground state and structural deformations are limited within a single molecule; the geometry relaxation effects are then negligible and singlet-triplet energy gap remains constant. As for face-to-face eclipsed dimer, on the other hand, both molecules undergo structural change. As a result, intermolecular interactions in the excited states are significantly different than those in the ground state. Although the intermolecular distances obtained from potential energy curve calculation with frozen molecular structures are in qualitative agreement, the excited-state binding energies are notably overestimated with respect to those at optimized structures. In particular, the effects are calculated to be larger in $T_1$ state and hence singlet-triplet energy gap, which reduces markedly in this configuration, is underestimated without relaxation.

• Bulletin of the Korean Chemical Society
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• v.35 no.12
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• pp.3514-3520
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• 2014

Molecular structures of the various conformers of para-bromocalix[4]aryl derivatives 1-4 were optimized using the DFT B3LYP calculation method. The total electronic and Gibbs free energies and normal vibrational frequencies of the different structures (CONE, partial cone (PACO), 1,2-Alternate(1,2-A) and 1,3-Alternate(1,3-A)) were calculated from the four kinds of para-bromocalix[4]aryl derivatives. The B3LYP/6-31G(d,p) calculations suggested the following: 1(PACO) is the most stable among four conformers of 1; 2(CONE) is the most stable among five conformers of 2; 3(PACO) is the most stable among four conformers of 3; 4(1,3-A) is the most stable among four conformers of 4. All the most stable structures optimized by the B3LYP calculation method were in accordance with the experimental crystal structures of 1-4. The calculated IR spectra of the various conformers (CONE, PACO, 1,2-A and 1,3-A) of 1-4 were compared.

• Journal of Korea Society of Digital Industry and Information Management
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• v.9 no.1
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• pp.151-163
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• 2013

Recently the attention on digital hologram that is regarded as to be the final goal of the 3-dimensional video technology has been increased. Digital hologram is calculated by modeling the interference phenomenon between an object wave and a reference wave. The modeling for digital holograms is called by computer generated hologram (CGH) Generally, CGH requires a very large amount of calculation. So if holograms are generated in real time, high-speed method should be needed. In this paper, we analyzed CGH equation, optimized it for mapping general purpose graphic processing unit (GPGPU), and proposed a optimized CGH calculation technique for GPGPU by resource allocation and various experiments which include block size changing, memory selection, and hologram tiling. The implemented results showed that a digital hologram that has $1,024{\times}1,024$ resolution can be generated during approximately 24ms, using 1K point clouds. In the experiment, we used two GTX 580 GPGPU of nVidia Inc.

• Bulletin of the Korean Chemical Society
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• v.30 no.4
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• pp.837-845
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• 2009

We have performed DFT calculations to investigate the conformational characteristics and hydrogen bonds of the calix[6]arene (1) and p-tert-butylcalix[6]arene (2). The structures of various conformers of 1 were optimized by using the B3LYP/6-31G(d,p) and /6-31+G(d,p) methods followed by single point calculation of MPW1PW91/ 6-31G(d,p). The relative stability of the conformers of 1 is in the following order: cone (pinched: most stable) > partial-cone > cone (winged) $\sim$ 1,2-alternate $\sim$ 1,2,3-alternate > 1,4-alternate > 1,3-alternate > 1,3,5-alternate. The structures of different conformers of 2 were optimized by using the B3LYP/6-31G(d,p) method followed by single point calculation of MPW1PW91/6-31G(d,p). The relative stability of the conformers of 2 is in the following order: cone (pinched) > 1,2-alternate > cone (winged) > 1,4-alternate $\sim$ partial-cone > 1,2,3-alternate > 1,3,5alternate > 1,3-alternate. One of the important factors affecting the relative stabilities of the various conformers of the 1 and 2 is the number and strength of the intramolecular hydrogen bonds.