• 한국전기전자재료학회논문지
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• 제20권3호
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• pp.250-256
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• 2007

We analyzed the effect of a pixel and all the inter-electrode capacitances in a unit pixel of TFT-LCDs on the gray scale capability. The pixel and all the inter-electrode parasitic capacitances were obtained from the tree dimensional profiles of potential distribution and molecular director considering lateral fields generated at the edge of the pixel. To obtain the RMS and kickback voltages of the pixel, we constructed an equivalent circuit of the panel containing all the parasitic capacitances. The calculation was performed though H-SPICE. As results, we confirmed that the pixel becomes smaller, the effect of parasitic capacitances on the gray scale capability becomes larger.

• 대한기계학회논문집B
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• 제28권12호
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• pp.1501-1510
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• 2004

The pumping characteristics of a single-stage disk-type drag pump (DTDP) are calculated for the variation of the vertical clearance between a rotor and stator by the three-dimensional direct simulation Monte Carlo (DSMC) method. The gas flow mainly belongs to the molecular transition flow region. Spiral channels of a DTDP are cut on the both the upper and lower sides of a rotating disk, but a stationary disk is planar. The interaction between molecules is described by the variable hard-sphere model. The no time counter method is used as a collision sampling technique. The vertical clearance has a significant effect on the pumping performance. Experiments are performed under the outlet pressure range of 0.4∼533 Pa. When the numerical results are compared with the experimental data, the numerical results agree well quantitatively

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2005년도 추계학술대회 논문집 Vol.18
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• pp.145-146
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• 2005

This study performs a simulation for an accumulation mechanism of contaminants, which were produced in an industrial belt of inland, on the surface of insulators. From the simulation, silicon insulators presented higher accumulation than that of EPDM(Ethylene Propylene Diene Terpolymer : EPDM) insulators on the same distance in the case of the Virgin polymer insulator, and this result presented the same result in the insulator applied in actual fields. In the case of the accumulation test for the Virgin insulator and insulators used in actual fields, it is evident that the Virgin insulator presented more accumulation than that of the insulator used in actual fields. The results can be caused by the generation of LMW (Low Molecular Weight) on the external material of polymer insulators, and the level of the accumulation can be changed according to the degree of the continuous generation of LMW.

• EDISON SW 활용 경진대회 논문집
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• 제3회(2014년)
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• pp.425-429
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• 2014

Half-metallic nanostructure is highly applicable in the field of Spintronics and electronic device technology. We examine the electronic properties of a ferrocene-based nanowire as a possible candidate for a half-metallic nanostructure using VASP and SIESTA. Ferrocene-based nanowire shows high stability in both binding energy simulation and molecular dynamics (MD) simulation. The density of states (DOS) and the projected DOS of the ferrocene-based nanowire indicate that one-dimensional clustering of ferrocene molecules can be explained because of p-d orbital hybridization between iron and carbon. Half-metallic property and energy dispersion at the Fermi level due to one-dimensional structure is also observed from the DOS results.

• EDISON SW 활용 경진대회 논문집
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• 제3회(2014년)
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• pp.141-155
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• 2014

Peptide bond hydrolysis는 세포 내외의 생화학반응에 있어서 핵심이다. 하지만 amide Hydrolysis Mechanism은 아직 명확하게 규명되지 않았다. pH가 중성인 물에서의 비 촉매 가수분해가 발생하는 몇몇 실험적 증거가 있지만, 해당 반응 매커니즘은 4 가지(non-assisted concerted, non-assisted step-wise, assisted concerted, assisted step-wise)로 여전히 논란이 있다. 이번 연구에서는, Formamide의 가능한 Hydrolysis Mechanism을 자세히 연구해보고자 한다. 먼저, Ab-initio 계산을 통해 4가지 반응 메커니즘의 다시 한번 확인하고, quantum chemical calculations과 quantum mechanical molecular dynamic이 결합된 (QMMD) simulation을 통하여 water solvent에서의 반응 메커니즘의 에너지관계를 규명하였다. 결론적으로 아직 계산이 끝나지 않은 supported concerted mechanism을 제외한 모든 계산에서 non-supported, supported 두 system 모두에서 step-wise가 일어나기 쉬웠고, non-supported 보다 supported mechanism이 선호됨을 보였다. Intermediate인 amino-gem-diol의 수용액 상에서 안정화 또한 나타났다. 이는 Ab-initio 계산만 통해서는 정확하게 산출할 수 없는 엔트로피의 영향을 잘 보여준다.

• 대한전기학회:학술대회논문집
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• 대한전기학회 1997년도 하계학술대회 논문집 C
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• pp.1323-1325
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• 1997

The necessity of this work is described with present problems in the application of computer simulation methods to electrical material research. Author proposes and develops method which can calculate properties such as dielectric and piezoelectric constants for ZnO. The method based on ab-initio method. It is found that these properties can be calculated with a good precision by this method.

• Bulletin of the Korean Chemical Society
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• 제33권11호
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• pp.3597-3600
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• 2012

Thrombin binding aptamter (TBA-15) is a 15-mer guanine-rich oligonucleotide. This DNA apamer specifically binds to the thrombin protein involved in blood coagulation. Using extensive umbrella sampling molecular dynamics simulation method at all atom level, we investigated the potential of mean force (PMF) upon pulling the DNA aptamer from the binding mode of aptamer/thrombin complex. From this calculation, the free energy cost for a full dissociation of this aptamer/protein complex is 17 kcal/mol, indicating a substantial binding affinity of TBA-15. Interestingly, this PMF reveals noticeable plateau regions along the pulling coordinate. Possible structural changes of this complex in the plateau were investigated in details.

• 반도체디스플레이기술학회지
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• 제3권3호
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• pp.23-25
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• 2004

The defect formation energy of boron nitride (BN) nanotubes is investigated using molecular-dynamics simulation. Although the defect with tetragon-octagon pairs (4-88-4) is favored in the flat cap of BN nanotubes, BN clusters, and the growth of BN nanotubes, the formation energy of the 4-88-4 defect is significantly higher than that of the pentagon-heptagon pairs (5-77-5) defect in BN nanotubes. The 5-77-5 defect reduces the effect of the structural distortion caused by the 4-88-4 defect, in spite of homoelemental bonds.

• 한국응용과학기술학회지
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• 제16권4호
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• pp.329-335
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• 1999

The influences of fluorophor, scatterer, and absorber in turbid material by light scattering were interpreted for the scattered fluorescence intensity and wavelength. The molecular properties have been studied by laser induced fluorescence spectroscopy in phantom. It has been found that the effects of optical properties in scattering media could be investigated by the optical parameters(${\mu}_a$, ${\mu}_a$, ${\mu}_t$). Experimental and Monte Carlo Simulation method for modelling light transport in tissue was applied. The experimental results using a phantom were discussed and compared with those obtained through Monte Carlo Simulation. It may also aid in designing the best model for oil chemistry, medicine and application of medical engineering.

• Asian-Australasian Journal of Animal Sciences
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• 제25권6호
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• pp.772-784
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• 2012

Marker-assisted gene pyramiding aims to produce individuals with superior economic traits according to the optimal breeding scheme which involves selecting a series of favorite target alleles after cross of base populations and pyramiding them into a single genotype. Inspired by the science of evolutionary computation, we used the metaphor of hill-climbing to model the dynamic behavior of gene pyramiding. In consideration of the traditional cross program of animals along with the features of animal segregating populations, four types of cross programs and two types of selection strategies for gene pyramiding are performed from a practical perspective. Two population cross for pyramiding two genes (denoted II), three population cascading cross for pyramiding three genes(denoted III), four population symmetry (denoted IIII-S) and cascading cross for pyramiding four genes (denoted IIII-C), and various schemes (denoted cross program-A-E) are designed for each cross program given different levels of initial favorite allele frequencies, base population sizes and trait heritabilities. The process of gene pyramiding breeding for various schemes are simulated and compared based on the population hamming distance, average superior genotype frequencies and average phenotypic values. By simulation, the results show that the larger base population size and the higher the initial favorite allele frequency the higher the efficiency of gene pyramiding. Parents cross order is shown to be the most important factor in a cascading cross, but has no significant influence on the symmetric cross. The results also show that genotypic selection strategy is superior to phenotypic selection in accelerating gene pyramiding. Moreover, the method and corresponding software was used to compare different cross schemes and selection strategies.