• 한국전기화학회:학술대회논문집
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• 2004.06a
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• pp.287-292
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• 2004

In order to understand the relationship between molecular structure of Metal-Organic Framework(MOF) and capacity of hydrogen absorption, quantum mechanical calculations and grand canonical Monte Carlo simulations have been carried out on a series of MOF-5 having various organic linkers. The calculation results about specific surface area and electron density for various frameworks indicated that the capacity of the hydrogen storage is largely dependent on effective surface area rather than the free volume. Based on the iso-electrostatic potential surface from density functional calculation and the amount of adsorbed hydrogens from grand canonical Monte Carlo calculation, it was also found that the electron localization ground organic linker plays an important role in hydrogen capacity of MOFs.

• Nuclear Engineering and Technology
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• v.51 no.8
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• pp.1991-1997
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• 2019

In this manuscript, we present a method for the direct calculation of an ambient dose equivalent (H^* (10)) for the external gamma-ray exposure with an energy range of 40 keV to 2 MeV in an electronic personal dosimeter (EPD). The designed EPD consists of a 3 × 3 ㎟ PIN diode coupled to a 3 × 3 × 3 ㎣ CsI (Tl) scintillator block. The spectrum-to-dose conversion function (G(E)) for estimating H^* (10) was calculated by applying the gradient-descent method based on the Monte-Carlo simulation. The optimal parameters for the G(E) were found and this conversion of the H^* (10) from the gamma spectra was verified by using ²⁴¹Am, ¹³⁷Cs, ²²Na, ⁵⁴Mn, and ⁶⁰Co radioisotopes. Furthermore, gamma spectra and H^* (10) were obtained for an arbitrarily mixed multiple isotope case through Monte-Carlo simulation in order to expand the verification to more general cases. The H^* (10) based on the G(E) function for the gamma spectra was then compared with H^* (10) calculated by simulation. The relative difference of H^* (10) from various single-source spectra was in the range of ±2.89%, and the relative difference of H^* (10) for a multiple isotope case was in the range of ±5.56%.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.20 no.1
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• pp.14-18
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• 2007

The electric property in the $GaAs-Al_{x}Ga_{1-x}$ quantum well with the Si ${\delta}-doping$ layer in a non-central position is studied through the effect of the electric field intensity on the electron distribution. The finite difference method is used for the calculation of the subband energy level and its wavefunction. In order to account for the change of the potential energy due to the charged particles, the self consistent method is employed. As the Si ${\delta}-doping$ layer becomes closer to the heterojunction interface, the electrons less affected by Coulomb scattering are greatly increased under the external electric field. Therefore, the high speed device is suggested due to the fact that the high mobility electrons can be increased by positioning the ${\delta}-doping$ layer in the quantum well and by applying the electric field intensity.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.17 no.1
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• pp.89-93
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• 2004

Piezoelectric fields built in I $n_{x}$G $a_1$$_{-x}$N/GaN (x=0.06∼0.1) quantum wells (QWs) have been estimated by comparing the transition energies, both calculated and measured by photoluminescence (PL). The calculation was numerically carried out with a rectangular QW model, where the effective bandgap considering a bowing facto, energy levels quantized for the lowest lying electrons and heavy holes (1e-lhh), and biaxial compressive strain were included except for the piezoelectric fields. The calculated values were observed to be larger (9∼15 meV) than the measured values by PL, which was considered to be caused by the piezoelectric fields built in InGaN/GaN QW interface. In addition, we observed the energy shift by measuring the EPDPL (excitation power-dependent PL), which was compared with the energy difference caused by the piezoelectric fields.

• Korean Journal of Optics and Photonics
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• v.6 no.4
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• pp.302-309
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• 1995

We desinged a lattice-matched InGaAs/lnGaAsP quantum well laser that lases at $1.55{\mu}m$ at room temperature, and calculated the gain spectrum as a function of injected carrier density and temperature. For the calculation of band structures and momentum matrix elements, we used a transfer JIlatrix method based on a block-diagonalized 8x8 second-order Ii$.$ P Hamiltonian. This lattice-matched quantum well lases in transverse electric mode. As the temperature increases, the lasing wavelength gets longer, the transparency carrier density increases, and the differential gain is reduced. The temperature dependence of the gain spectrum comes from the temperature dependence of the band structure and that of the Fermi function, and the latter contributes dominantly.nantly.

• Journal of Radiation Protection and Research
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• v.41 no.4
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• pp.373-377
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• 2016

Background: Experiments with small electrochemical apparatus were previously carried out for detecting low-energy neutrinos under irradiation of reactor neutrinos and under natural neutrino environment. The experimental result indicated that the output current of reactor-neutrino irradiated detector was appreciably larger than that of natural environmental one. Usual interaction cross-sections of neutrinos are quite small, so that they do not explain the experimental result at all. Materials and Methods: To understand the experimental data, we propose that some biological products may generate AV-type scalar field B0, leading to a large interaction cross-section. The output current generation is ascribed to an electrochemical process that may be assisted by weak interaction phenomena. Dissolved oxygen concentrations in the detector solution were measured in this study, for the purpose of understanding the mechanism of the detector output current generation. Results and Discussion: It was found that the time evolution of experimental output current was mostly reproduced in simulation calculation on the basis of the measured dissolved oxygen concentration. Conclusion: We mostly explained the variation of experimental data by using the electrochemical half-cell analysis model based on the DO concentration that is consistent to the experiment.

• Journal of the Korean Chemical Society
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• v.60 no.6
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• pp.410-414
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• 2016

The anharmonic frequency of a local OH stretching mode of a water monomer and dimer was calculated using various levels of density functional theory. The quantum chemical potential energy curves as a function of the OH bond distance were calculated, and they were fitted with the Morse potential function to analytically obtain the fundamental transition frequency. By comparing those values with the frequencies similarly calculated using an ab initio quantum chemical method, the coupled cluster theory including both single and double excitations with the perturbative inclusion of triple excitation in the complete basis limit, the accuracy of various density functional methods in the calculation of anharmonic vibration frequency of water molecules was assessed. For a water monomer, X3LYP and B3LYP methods give the best accuracy, whereas for a water dimer, B972, LCBLYP, ${\omega}B97X$, ${\omega}B97$ methods show the best performance.

• 한국정보디스플레이학회:학술대회논문집
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• 2003.07a
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• pp.486-488
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• 2003

Some important properties of the liquid crystal molecules containing fluoro-isothiocyanated molecules have been studied using quantum chemical calculations and the results were correlated with respect to the structure of the molecules. Dielectric anisotropy, birefringence have been predicted for several unknown structures. The Maier-Meier, Vuks equation were used for the dielectric anisotropy and birefringence calculation. The results obtained by empirical approximation showed a good agreement with experiment ones.

• Nuclear Engineering and Technology
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• v.44 no.8
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• pp.961-970
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• 2012

Often, probabilistic fracture mechanics (PFM) approaches have been adopted to quantify the failure probabilities of Ni-base alloy components, especially due to primary water stress corrosion cracking (PWSCC), in a primary piping system of pressurized water reactors. In this paper, the key features of an advanced PFM code, PINEP-PWSCC (Probabilistic INtegrity Evaluation for nuclear Piping-PWSCC) for such purpose, are described. In developing the code, we adopted most recent research results and advanced models in calculation modules such as PWSCC crack initiation and growth models, a performance-based probability of detection (POD) model for Ni-base alloy welds, and so on. To verify the code, the failure probabilities for various Alloy 182 welds locations were evaluated and compared with field experience and other PFM codes. Finally, the effects of pre-existing crack, weld repair, and POD models on failure probability were evaluated to demonstrate the applicability of PINEP-PWSCC.

• Journal of the Korean Applied Science and Technology
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• v.22 no.4
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• pp.299-305
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• 2005

In this study, we designed color of tunable and high efficient organic materials using the quantum dynamics and the semi-empirical calculation, and applied this results to the fabrication of organic light-emitting diodes. Also we optimized the molecular structure of phosphorescent materials and the energy transfer from a host to a dye which makes organic light-emitting diodes improve. Using quantum dynamics method, the molecular structures of ligand only and the whole metal chelate were optimized, and these energy levels were calculated. From this test results, we could understand the emission mechanism of phosphors with various ligands as well as design the proper ligands reducing the T-T annihilation and the carrier lifetime. We also could design ligands with various colors using this test method.