• Journal of Nuclear Fuel Cycle and Waste Technology(JNFCWT)
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• v.17 no.1
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• pp.37-46
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• 2019

As candidates for accident-tolerant fuels, ceramic microcell fuels, which are distinguished by their peculiar microstructures, are being developed; these fuels have $UO_2$ grains surrounded by cell walls. They contribute to nuclear fuel safety by retention of fission products within the $UO_2$ pellet, reducing rod pressure and incidence of SCC failure. Cesium, a hazardous fission product in terms of amount and radioactivity, can be captured by chemical reactions with ceramic cell materials. The capture-ability of cesium therefore depends on the thermodynamics of the capturing reaction. Conversely, compositional design of cell materials should be based on thermodynamic predictions. This study proposes thermodynamic calculations to evaluate the cesium capture-ability of three ceramic microcell compositions: Si-Ti-O, Si-Cr-O and Si-Al-O. Prior to the calculations, the chemical and physical states of the cesium and the cell materials were defined. Then, the reactivity was evaluated by calculating the cesium potential (${\Delta}G_{Cs}$) and oxygen potential (${\Delta}G_{O_2}$) under simulated LWR circumstances of normal operation. Based on the results, cesium capture is expected to be spontaneous in all cell compositions, providing a basis for the compositional design of ceramic microcell fuels as well as a facile way for evaluating cesium capture.

• Journal of the Mineralogical Society of Korea
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• v.23 no.4
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• pp.403-411
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• 2010

Essentials of understanding the geochemical evolution and geophysical processes in Earth's system are macroscopic properties and atomistic (and electronic) structures of Earth materials. Recent advances in quantum calculations based on the density functional theory allow us to unveil the previously unknown details of local atomic structures in diverse silicates in Earth's interior. Here, we report the O K-edge ELNES (energy-loss near-edge structure; ELNES) spectra and PLDOS (partial local density of states) for oxygen atoms in ${\alpha}$-quartz and stishovite using the quantum calculations based on FP-LAPW (full potential linearized augmented plane wave). The calculated O K-edge ELNES spectrum of ${\alpha}$-quartz shows a strong peak at ~538 eV due to comer-sharing oxygen linking two $SiO_4$ tetrahedra and that for stishovite shows two distinct peaks at ~537 and ~543 eV corresponding to edge-sharing oxygen linking $SiO_6$ octahedra. The significant differences in spectral features of O K-edge ELNES spectra suggest that the O K-edge features can be useful indicator to distinguish various oxygen sites in diverse crystal and amorphous silicates in the Earth's interior.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.08a
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• pp.224-224
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• 2011

OLED (Organic Light-Emitting Diode) 디스플레이에서는 반사율이 가장 높은 silver (Ag)가 쓰이고 있지만, 소자에서 요구되는 일함수의 불일치 때문에 전극과 유기물간에 에너지 장벽이 발생하여 발광효율을 낮추는 요인이 되고 있다. 본 논문에서는 Ag 전극의 work function을 조절하기 위한 연구를 진행하였다. Ag를 rf magnetron sputter를 이용해 glass위에 증착한 후 furnace에서 300$^{\circ}C$, 30분간 공기중에서 열처리 하였고. 또 다른 샘플은 산소분위기에서 표면에 상압플라즈마로 처리 시간(30, 60, 90, 120 sec)을 각기 다르게 하여 샘플을 제조하였다. Ag전극은 Nanoindentation을 통해 국부 영역에 대한 물리적 특성의 변화를 측정하였고 Kelvin Probe Force Microscopy (KPFM)을 이용해 샘플의 포텐셜을 측정했다. 그 결과 열처리한 샘플은 포텐셜값은 가장 커졌지만 균일도가 낮아졌다. 30 sec, 120 sec 플라즈마 처리한 샘플은 탄성계수, 경도값, 및 Weibull modulus를 극히 낮게 만들었지만 60s, 90s 플라즈마 처리는 샘플의 경도값 균일도를 증가시켰다.

• Proceedings of KOSOMES biannual meeting
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• 2004.11a
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• pp.117-122
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• 2004

In order to investigate the initial stage of deep water formation between Vladivostok and the subpolar front in the East Sea, the factors, temperature, salinity, dissolved oxygen, measured by multi-ship surveys in 1969 have been used Deep water formation in the East Sea occurs in essentially two different forms: near continent and open ocean formation the position of eddy derived from potential vorticity matches well with that of deep water formation. The vertical and horizontal distributions of potential vorticity, geostrophic current, temperature, salinity and dissolved oxygen give clues for the preconditioning phase of open ocean formation like a doming of isotherm, associated with a cyclonic circulation

• Journal of the Korean Society of Marine Environment & Safety
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• v.11 no.1 s.22
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• pp.77-82
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• 2005

In order to investigate the initial stage of deep water formation between Vladivostok and the subpolar front in the East Sea, the factors, temperature, salinity, dissolved oxygen, measured by multi-ship surveys in ]969 have been used. Deep water formation in the .cast Sea occurs in essentially two different forms: near continent and open ocean formation. The position of eddy derived from potential vorticity matches well with that of deep water formation. The vertical and horizontal distributions of potential vorticity, geostrophic current, temperature, salinity and dissolved oxygen give clues for the preconditioning phase qf open ocean formation like a doming of isotherm, associated with a cyclonic circulation.

• Proceedings of the Materials Research Society of Korea Conference
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• 2011.05a
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• pp.9.1-9.1
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• 2011

나노입자는 벌크에 비해 월등히 큰 비표면적(surface-to-volume ratio)과 작은 사이즈에서 오는 양자효과로 인해 촉매나 나노 전자 소자 등 여러 분야에서 응용되고 있다. 특히 백금 나노입자는 수소나 메탄올의 산화, 산소환원 반응의 독보적인 촉매로서 연료전지의 산화극과 환원극의 촉매로 널리 활용되고 있다. 본 연구에서는 높은 가격의 백금의 사용량을 줄일 수 있는 합금 나노입자 촉매에 대한 연구의 일환으로 Pd, Au, Cu, Ag 등의 원소를 활용한 합금 나노입자에 대한 구조 및 열역학적 안정성에 대한 연구를 수행하였다. 다양한 합금에 대한 원자간 포텐셜을 개발하였고, 이를 기반으로 몬테카를로 및 분자동력학 시뮬레이션을 수행하여 Pd-Pt, Cu-Pt, Ag-Pt, Au-Pt 이원계 합금 나노입자의 다양한 원자 구조 및 형상에 따른 결합에너지와 열역학적 특성에 대하여 분석하였다.

• Journal of the Korean Ceramic Society
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• v.34 no.1
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• pp.23-30
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• 1997

Semiconductive SrTiO3 ceramic bodies were prepared by conventional ceramic powder processes in-cluding sintering in a reducing atmosphere. Sodium or potassium ions were diffused from the surface of the sintered bodies into the inner region using thermal diffusion process at 800-120$0^{\circ}C$. The effects of such ther-mal treatments on the electrical and chemical characteristics of the grain boundaries were investigated. The presence of sodium or potassium ions at grain boundaries produces non-linear current-voltage behaviors, electrical boundary potential barriers of 0.1-0.2eV, and threshold voltages of 10-70V. The diffused ions form diffusion layers with thicknesses of 20-50nm near the grain boundaries, reducing the concentration of strontium and oxygen.

• The Journal of the Convergence on Culture Technology
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• v.6 no.4
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• pp.761-766
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• 2020

Phenylamine derivatives are substances that have a biochemical action and are widely applied as psychotropic drugs. In particular, with regard to the quantitative analysis of substances such as ephedrine, amphetamine, pentermine, and dopamine, many previous studies such as electrochemical, vacuum ultraviolet method, and gas chromatography have been conducted. However, there have not been many studies on the structural characteristics of molecular units. Therefore, In this study, we used (HyperChem8.0's, HC) semi-empirical PM3 method to calculate the total energy, band gap, electrostatic potential, and net charge of ephedrine, amphetamine, pentamine and dopamine to investigate the chemical properties of each derivative according to the molecular structure change. The results showed that for total energy -43,171.8, -32,9538.3, -36,407.3 and -43,061.2 Kcal/mol, respectively, while for band gaps, 10.16379377, 9.9531666, 9.7878002 and 9.0589282 eV. Also, for electrostatic potentials, 1.301~-0.045, 1.694~0.299, 0.694~-0.158 and 1.587~-0.048 respectively. Finally, looking at the distribution of net charges, the oxygen atoms, nitrogen atoms and carbon atoms were -0.312~-0.242, -0.161~-0.051 and +0.13~-0.12 respectively. These results are expected to lead to chemical action centered on phenyl radicals and oxygen and nitrogen atoms common to phenethylamine derivatives.

• Journal of the Korean Vacuum Society
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• v.21 no.1
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• pp.12-16
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• 2012

Although silver is used for T-OLED (Top emitting organic Light-Emitting Diode) as reflective anode, it is not an ideal material due to its low work function. Thus, we study the effect of annealing and atmospheric pressure plasma treatment on Ag film that increases its work function by forming the thin silver oxide layer on its surface. In this study, we deposited silver on glass substrate using RF sputtering. Then we treated the Ag samples annealing at $300^{\circ}C$ for 30 minutes in atmosphere or treating the atmospheric plasma treatment for 30, 60, 90, 120s, respectively. We measured the change of the mechanical properties and the potential value of surface with each one at a different treatment type and time. We used nano-indenter system and KPFM (Kelvin Probe Force Microscopy). KPFM method can be measured the change of surface potential. The nanoindenter results showed that the plasma treatment samples for 30s, 120s had very low elastic modulus, hardness and Weibull modulus. However, annealed sample and plasma treated samples for 60s and 90s had better mechanical properties. Therefore, plasma treatment increases the uniformity thin film and the surface potential that is very effective for the performace of T-OLED.

• Journal of the Korean Chemical Society
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• v.28 no.6
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• pp.384-392
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• 1984

Reaction of the Fe(II) complex of a fully saturated tetradentate macrocyclic ligand [Fe([14]aneN$_4)(CH_3CN)_2]^{2+}$, where [14]ane$N_4$ represents 1,4,8,11-tetraazacyclotetradecane, with $O_2$ has been investigated in acetonitrile solutions. [Fe([14]aneN$_4)(CH_3CN)_2]^{2+}$ reacts with oxygen to yield low spin Fe(III) species, [Fe([14]aneN$_4)(CH_3CN)_2]^{3+}$, which undergoes metal ion assisted oxidative dehydrogenation of the macrocyclic ligand to produce low spin Fe(II) complex, [Fe([14]tetraeneN$_4)(CH_3CN)_2]^{2+}$. The macrocyclic ligand in [Fe([14]tetraeneN$_4)(CH_3CN)_2]^{2+}$ is highly unsaturated and its double bonds are conjugated. [Fe([14]dieneN$_4)(CH_3CN)_2]^{2+}$ and [Fe([14]dieneN$_4)(CH_3CN)_2]^{3+}$ are isolated as the intermediates of the reaction. The Fe(II) complexes involved in this oxidative dehydrogenation reaction react with carbon monoxide to give respective carbon monoxide derivatives, [FeL$(CH_3CN)(CO)]^{2+}$ (where L = macrocyclic ligand). The values of $v_{CO}$ of [FeL$(CH_3CN)(CO)]^{2+}$, and the electrochemical oxidation potentials of Fe(II) ${\to}$ Fe(III) and the qualitative stability toward air-oxidation for [FeL(CH$_3CN_2)^{2+}$ increase as the degree of unsaturation of the macrocyclic ligands increase.