• Bulletin of the Korean Chemical Society
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• 제25권12호
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• pp.1855-1858
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• 2004

Molecular geometries for the cationic and neutral species of OXO (X=Cl, Br, and I) are optimized using the Hartree-Fock (HF) theory, the second order Moller-Plesset perturbation theory (MP2), the density functional theory with the B3LYP hybrid functional (B3LYP), and the coupled cluster theory using single and double excitation with a perturbational treatment of triplet excitation (CCSD[T]) methods, with two basis sets of triple zeta plus polarization quality. The single point calculations for these species are performed at the CCSD(T,Full) level. The harmonic vibrational frequencies for these species are calculated at the HF, MP2, B3LYP and CCSD(T) levels. The adiabatic ionization potential for OIO is calculated to be 936.7 kJ/mol at the CCSD(T,Full) level and the correct value is estimated to be around 945.4 kJ/mol.

• Bulletin of the Korean Chemical Society
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• 제25권12호
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• pp.1850-1854
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• 2004

Recently a fullerene isoxazoline was reported as an example for nanoscale connectors in molecular electronic devices. The construction of nanoscale devices is a potentially important area of technology. By using the semiempirical PM3 calculation, we optimized the structures for two fullerene isoxazoline derivatives and thirteen regioisomers of the second addition of a nitride oxide to a fullerene isoxazoline derivative. Our results suggest that fullerene isoxazoline derivatives could be used as nanoscale connectors with the possibility of attaching of spacer units in a specific angle arrangement.

• Ocean Systems Engineering
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• 제5권2호
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• pp.91-107
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• 2015

Ship hull optimization is categorized as a bound, multi variable, multi objective problem with nonlinear constraints. In such analysis, where the objective function representing the performance of the ship generally requires computationally involved hydrodynamic interaction evaluation methods, the objective functions are not smooth. Hence, the evolutionary techniques to attain the optimum hull forms is considered as the most practical strategy. In this study, a parametric ship hull form represented by B-Spline curves is optimized for multiple performance criteria using Genetic Algorithm. The methodology applied to automate the hull form generation, selection of optimization solvers and hydrodynamic parameter calculation for objective function and constraint definition are discussed here.

• Bulletin of the Korean Chemical Society
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• 제30권4호
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• pp.787-790
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• 2009

The predictions of the radical reaction sites for phenol, 2-, 3- and 4-chlorophenols (CPs) and 4-chloronitrobenzene (CNB) were studied by atomic charge distribution calculations. The atomic charge distributions on each atom of these molecules were obtained using the CHelpG and MK (Merz-Kollman/Singh) methods with the optimized structural parameters determined by DFT calculation at the level of BLYP/6-311++G(d,p). By comparing the experimentally obtained hydroxyl addition site(s) and the calculated atomic charges on carbon atoms of phenol and CPs, we found that hydroxyl substitution by oxidation reaction mainly occurred to the carbon(s) with high atomic charges. With these results, we were easily able to predict the position(s) of the ·OH reaction site(s) of phenol, CPs and CNB through atomic charge distribution calculations.

• Bulletin of the Korean Chemical Society
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• 제25권1호
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• pp.55-58
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• 2004

In this study we have performed ab initio computer simulations to investigate the conformational characteristics of the tetramethoxycalix[4]arenes (1 and 2). The structures of four types (cone, partial cone, 1,2-alternate, and 1,3-alternate) of conformers for each compound have been optimized using ab initio RHF/6-31G and 6-31$G^{**}$ methods. General trends in relative stabilities of tetramethyl ether derivatives of calix[4]arene 1 and p-tert-butylcalix[4]arene 2 are similar and decrease in following order: partial cone (most stable) > cone > 1,3-alternate > 1,2-alternate. The calculated results of the most stable conformation of partial cone structure agree with the reported NMR experimental observations.

• Journal of Magnetics
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• 제22권1호
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• pp.122-132
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• 2017

This study dealt with the design process of the 78 kW permanent magnet synchronous generator for engines. After the calculation of the basic dimensions through a theoretical method in the process of initial model design, FEA (finite-element analysis) and a d,q-axis equivalent circuit were used to identify the generator characteristics depending on the number of poles. With the use of the space harmonic analysis method, the back-EMF (electromotive force) and THD were checked, and then the number of slots was determined. In addition, the most optimized generator dimensions were determined through a sizing optimization technique. Based on this, the optimum model with enhanced efficiency, material costs, and temperature characteristics was derived, and the availability of the design method was confirmed through a comparative analysis of the initial and optimum models.

• 대한전기학회논문지:전력기술부문A
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• 제49권12호
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• pp.575-580
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• 2000

Switching of the transmission lines(T/L) is one of the ways for suppressing the short circuit capacity. This paper presents the extended optimal power flow(OPF) to the problem of selecting the T/Ls to be open. The constraints of the short circuit currents within limits are added to the inequalities of OPF. Also, the overload on the other lines due to switching of T/Ls is avoided by the linearized inequalities. The number of the open lines can be minimized by incorporating into the objective function of OPF in order to maintain reliability. The method of an effective calculation of the extended OPF is also proposed in this paper, which makes the two parts decoupled. The one concerning the generation dispatch is solved in the first place by the conventional method. Secondly, the other concerning the line-switching is optimized by the proposed formulation.

• 조명전기설비학회논문지
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• 제24권10호
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• pp.149-156
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• 2010

In this paper, the optimal design of a wind generator, implemented with the hybridized GA(Genetic Algorithm) and ES(Expert System), has been performed to maximize the AEP(Annual Energy Production) over the whole wind speed characterized by the statistical model of wind speed distribution. In particular, to solve the problem of calculation iterate, ES finds the superior individual and apply to initial generation of GA and it makes reduction of search domain. Meanwhile, for effective searching in reduced search domain, it propose Intelligent GA algorithm. Also, it shows the results of optimized model 500[kW] wind generator using hybridized algorithm and benchmark result of compare with GA.

• 한국연소학회:학술대회논문집
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• 한국연소학회 2015년도 제51회 KOSCO SYMPOSIUM 초록집
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• pp.107-108
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• 2015

The acoustic optimization of a swirl coaxial jet injector mounted upstream a combustion chamber is investigated to tackle combustion instabilities. The least damped modes are extracted with the help of the dynamic mode decomposition (DMD). The sensitivity of the heat release perturbation to the velocity perturbation for the second longitudinal mode is investigated by combining the Crocco's equation and the inhomogeneous wave equation and computing the flame transfer function (FTF). DMD and FTF results agree in terms of the optimized injector length.

• Journal of Electrical Engineering and Technology
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• 제9권5호
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• pp.1670-1676
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• 2014

This paper presents the modeling of Single Electron Transistor (SET) based on Physical model of a device and its equivalent circuit. The physical model is derived from Schrodinger equation. The wave function of the electrode is calculated using Hartree-Fock method and the quantum dot calculation is obtained from WKB approximation. The resulting wave functions are used to compute tunneling rates. From the tunneling rate the current is calculated. The equivalent circuit model discuss about the effect of capacitance on tunneling probability and free energy change. The parameters of equivalent circuit are extracted and optimized using genetic algorithm. The effect of tunneling probability, temperature variation effect on tunneling rate, coulomb blockade effect and current voltage characteristics are discussed.