• Bulletin of the Korean Chemical Society
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• 제15권2호
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• pp.139-145
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• 1994

The DOS, COOP and O 1s binding energy are calculated for Ni24(100) model surface with oxygen adsorbed on it. The calculation is made with PC/386 using the program obtained by converting EHMACC(VAX version) into PC version. The calculation shows the dissociative adsorption of oxygen molecule, of which the main cause is attributed to the transfer of the $d{\pi}$ and $d{\delta}$ electrons of Ni to the antibonding $1{\pi}_g$ of oxygen molecule. The O ls shift on the adsorption is calculated using the valence potential method, and the results agree fairly good with the experimental values.

• Nuclear Engineering and Technology
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• 제34권6호
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• pp.533-544
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• 2002

The neutron induced nuclear data for Mo-95, Tc-99, Ru-101 and Rh-103 was calculated and evaluated in the fast energy region. The energy dependent optical model potential parameters were extracted based on the recent experimental data and applied up to 20 MeV. The s-wave strength function was calculated from the parameters. Spherical optical model, statistical model in equilibrium energy, multistep direct and multistep compound model in pre-equilibrium energy and direct capture model were used in the calculation. The theoretically calculated cross sections were compared with the experimental data and the evaluated files The model- calculated total and capture cross sections were in good agreement with the reference experimental data. The direct capture contribution improved the capture cross sections in pre- equilibrium region. The evaluated cross section results were compiled to ENDF-6 format and will improve the ENDF/B-Vl.

• 한국전자파학회논문지
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• 제11권1호
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• pp.63-67
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• 2000

In this paper, the electromagnetic interference of a parallel plate with apertures is characterized by the method of moment(MoM), using the Spline-type Divided-Difference Interpolation(SDDI) technique. Particularly, for the solution of the problem, the application of the SDDI technique is extended to the calculation of the summation-type Green's functions. It improves numerical efficiency, having accuracy and saving the overall computational time required in the MoM application. For validating the proposed method, the electric fields on the apertures are calculated and compared to those of the literature. The numerical results show good agreement with them.

• Bulletin of the Korean Chemical Society
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• 제14권2호
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• pp.244-250
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• 1993

The interaction of 1,3,5-trithian molecule with Ag(111) surface is studied employing Extended Huckel method. The Ag(111) surface is modeled by the three layer metal clusters composed of 43 Ag atoms. We assume that the 1,3,5-trithian is lying flat on Ag(111) surface in the chair conformation. The geometry of 1,3,5-trithian itself is assumed to be the same as in the gas phase, which is obtained through the AM1 SCF-MO calculation with full geometry optimization. The calculation for 3-fold site adsorption leads to the weakening of C-S bond, which is compatible with the observed 5 cm$^{-1}$ decrease of the C-S stretching frequency upon surface adsorption, while the on-top site adsorption leads to strengthening of C-S bond. The major component of the C-S bond of trithian is S $3p_{pi}\;(S\;3p_x+S\;3p_y)$ and therefore only the 3-fold site adsorption causes the weakening of this bond. In addition, it is found that the trithian molecule binds to the 3-fold site more strongly.

• 대한화학회지
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• 제24권1호
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• pp.15-19
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• 1980

Glycinato 및 glycine ester 리간드의 전자구조와 반응성을 조사하기 위하여 CNDO/2와 EHT 분자궤도함수법을 적용하였다. 두자리 배위자로 작용하는 glycinato 리간드의 구조는 탄소에서 질소쪽으로 가는 결합이 ${\Delta}O_4C_3C_2$ 와 ${\Delta}O_3C_2N_1$ 평면에서 $105^{\circ}9'$의 dihedral angle을 가지는 Gly-I 구조가 Gly Ⅱ 구조보다 안정함을 알았으며, glycine ester 리간드에 대한 에너지 성분 분석 결과로서 alkyl가 치환에 따른 전자효과를 볼 수 있었다. CNDO/2 MO 계산으로 얻은 전자밀도 $q_N$값으로부터 리간드의 안정도 순위는 Glycinato>Gly-Et-Ester>Gly-i-Pr-ester>Gly-Me-ester 순으로 나타났다.

• 한국정밀공학회지
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• 제27권3호
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• pp.127-134
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• 2010

Components in thermal power plants are subjected to service conditions under which creep damages take place causing material exhaustion. Comprehensive creep damage investigations have been performed on a 0.5Cr0.5Mo0.25V pipe bend which had been taken out of service after 117,603h and 501 start-ups because of severe cracks. The propagation of creep damage in a long term exposed pipe bend has been analysed by the replication, Indentation and hardness tests. Also, Calculation of creep lifetime has been investigated in order to verify actual lifetime of a damaged pipe bend. By measuring diametrical expansion, Accumulated creep strain and creep strain rate were calculated. Calculated results of creep lifetime on the Larson-Miller Parameter method are good agreement with actual service-exposed hour.

• 한국생물정보학회:학술대회논문집
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• 한국생물정보시스템생물학회 2000년도 International Symposium on Bioinformatics
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• pp.32-34
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• 2000

Computational chemistry is a discipline using computational methods for the calculation of molecular structure, properties, and reaction or for the simulation of molecular behavior. Relating and turning the complexity of data from genomics, high-throughput screening, combinatorial chemical synthesis, gene-expression investigations, pharmacogenomics, and proteomics into useful information and knowledge is the primary goal of bioinformatics. In particular, the structure-based molecular design is one of essential fields in bioinformatics and it can be called as structural bioinformatics. Therefore, the conformational analysis for proteins and peptides using the techniques of computational chemistry is expected to play a role in structural bioinformatics. There are two major computational methods for conformational analysis of proteins and peptides; one is the molecular orbital (MO) method and the other is the force field (or empirical potential function) method. The MO method can be classified into ab initio and semiempirical methods, which have been applied to relatively small and large molecules, respectively. However, the improvement in computer hardwares and softwares enables us to use the ab initio MO method for relatively larger biomolecules with up to v100 atoms or ∼800 basis functions. In order to show how computational chemistry can be used in structural bioinformatics, 1 will present on (1) cis-trans isomerization of proline dipeptide and its derivatives, (2) positional preference of proline in ${\alpha}$-helices, and (3) conformations and activities of Arg-Gly-Asp-containing tetrapeptides.

• 한국전자파학회논문지
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• 제23권4호
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• pp.524-532
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• 2012

본 논문에서는 전자파를 이용하여 인체 내 암 조직을 찾아내기 위해 역산란 방법인 BIM(Born Iterative Method)을 이용한 알고리즘으로 구현하였다. Born 반복법을 이용하여 2차원 유방암 진단에 적용하였으며, 전자파산란 해석에는 적분방정식과 2차원 그린함수를 이용한 MoM(Method of Moment)을 이용하였다. 또한, 유방암 진단에 있어 적용된 역산란 알고리즘의 계산 결과를 확인하고, 암진단 의료기기로의 적용가능성과 알고리즘 사용에 제한을 분석하였다.

• 전기전자학회논문지
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• 제23권2호
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• pp.614-621
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• 2019

본 논문은 integral equation-fast Fourier transform(IE-FFT)과 block matrix preconditioner(BMP)를 이용하여 침투 가능한 구조물의 전자기 산란 문제를 다룬다. IE-FFT는 모멘트 법(the method of Moments : MoM)에 의해 형성된 행렬방정식의 해를 계산하기 위하여 반복법의 연산량을 상당히 개선할 수 있다. 또한 전기적으로 커다란 구조물로부터 형성된 행렬방정식에 BMP가 적용된 반복법을 적용하면 반복 횟수를 크게 줄여 행렬방정식의 해를 빠르게 계산할 수 있다. 수치해석 결과는 IE-FFT와 BMP를 적용하여 침투 가능한 구조물의 전자기 산란 문제를 빠르고 정확하게 계산할 수 있음을 보여준다.

• 한국전자파학회논문지
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• 제29권3호
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• pp.167-170
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• 2018

MoM은 대표적인 적분방정식기반 full-wave simulation 방법이며, 이는 MLFMM 방법을 적용하여 효율적으로 계산될 수 있다. MoM 또는 MLFMM 방법에서 대규모 산란체 표면전류를 계산하는 과정에는 주로 반복법들이 사용된다. 이 가운데 BiCGstab(l)은 l값이 증가할수록 반복횟수는 줄어들지만, 반복당 수행되는 연산횟수가 증가하는 특징이 있다. 본 논문에서는 MLFMM 방법에 적용된 BiCGstab(l) 반복법의 l값에 따른 수렴속도와 연산량을 분석한 후, 효율적인 l값을 제안한다.