• Nuclear Engineering and Technology
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• v.54 no.1
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• pp.162-176
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• 2022

In Lead-based reactor (LBR) severe accident, the meltdown and migration inside the reactor core will lead to fuel fragment concentration, which may further cause re-criticality and even core disintegration. Accurately predicting the migration and solidification behavior of melt in LBR severe accidents is of prime importance for safety analysis of LBR. In this study, the Moving Particle Semi-implicit (MPS) method is validated and used to simulate the migration and solidification behavior. Two main surface tension models are validated and compared. Meanwhile, the MPS method is validated by the L-plate solidification test. Based on the improved MPS method, the migration and solidification behavior of melt in LBR severe accident was studied furthermore. In the Pb-Bi coolant, the melt flows upward due to density difference. The migration and solidification behavior are greatly affected by the surface tension and viscous resistance varying with enthalpy. The whole movement process can be divided into three stages depending on the change in velocity. The heat transfer of core melt is determined jointly by two heat transfer modes: flow heat transfer and solid conductivity. Generally, the research results indicate that the MPS method has unique advantage in studying the migration and solidification behavior in LBR severe accident.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.08a
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• pp.78-78
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• 2010

The Adsorption structures of phenylalanine on Ge(100) surface have been investigated as a function of coverage using high-resolution photoemission spectroscopy (HRPES) and density functional (DFT) calculation. To converge these experimental and theoretical conclusion, we systematically performed HRCLPES measurements and DFT calculation for various coverage in the adsorption structures of phenylalanine molecules on the Ge(100) surface. In this study, we found two different adsorption structure as a function of coverage in phenylalanine on Ge(100), monitoring three core level spectra (Ge 3d, C 1s, N 1s, and O 1s) using HRPES Through analysis of the binding energies, we confirmed that O-H dissociated and N dative-bonded structure emerges at low coverage (0.10 ML), which is the same to the result of glycine and alanine on Ge(100) system, whereas O-H dissociation structure also appears at higher coverage. Moreover, we observed the shape of phenyl group being included in phenylalanine is changed from flat to tilting structure at final state using DFT calculation. Through the spectral analysis for phenylalanine, we will demonstrate variation of coverage dependent structural change for phenylalanine on Ge(100) surface using experimental (HRPES) and theoretical studies (DFT calculation).

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.1-13
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• 2014

Potential Energy Surface(PES)를 양자 계산을 통해 알아내는 것은 화학 반응을 이해하는 데에 큰 도움이 된다. 이를테면 Transition State(TS)의 configuration을 알 수 있고, 따라서 reaction path와 활성화 에너지 값을 예측하여, 진행시키고자 하는 화학반응의 이해를 도울 수 있다. 하지만 PES를 그리기 위해서는 해당 분자의 다양한 configuration에 대한 singlet point energy 계산이 필요하기 때문에, 계산적인 측면에서 많은 비용을 요구한다. 따라서 product와 reactant의 구조와 같은 critical point의 정보를 이용하여 최소한의 configuration을 sampling하여 전체 PES를 재구성하는 기계학습 알고리즘을 개발하여 다차원 PES 상에서의 화학반응의 예측을 가능하게 하고자 한다. 본 연구에서는 Barbaralane의 두 안정화 된 구조의 critical point로 하여 이 주변을 random normal distribution하여, B3LYP/6-31G(d) level의 DFT 계산을 통해 relaxed scanning하여 구조와 에너지를 구하였으며, 이 정보를 Support Vector Regression(SVR) 알고리즘을 적용하여 PES를 재구현하였으며, 반응경로와 TS의 구조 그리고 활성화 에너지를 구하였다. 또한 본 기계학습 알고리즘을 바닥상태에서 일어나는 반응이 아닌, 들뜬 상태와 전자 구조가 변하는 화학반응, avoid crossing, conical intersection과 같은 Non-adiabatic frame에서 일어나는 현상에 적용 가능성을 논하고자 한다.

• Bulletin of the Korean Chemical Society
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• v.34 no.4
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• pp.1055-1060
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• 2013

The adsorption structures of threonine on the Ge(100) surface were investigated using core-level photoemission spectroscopy (CLPES) in conjunction with density functional theory (DFT) calculations. CLPES measurements were performed to identify the experimentally preferred adsorption structure. The preferred structure indicated the relative reactivities of the carboxyl and hydroxymethyl groups as electron donors to the Ge(100) surface during adsorption. The core-level C 1s, N 1s, and O 1s CLPES spectra indicated that the carboxyl oxygen competed more strongly with the hydroxymethyl oxygen during the adsorption reaction. Three among six possible adsorption structures were identified as energetically favorable using DFT calculation methods that considered the inter- and intra-bonding configurations upon adsorption onto the Ge(100) surface. These structures were O-H dissociated N dative inter bonding, O-H dissociated N dative intra bonding, O-H dissociation bonding. One of the adsorption structures: O-H dissociated N dative inter bonding was predicted to be stable in light of the transition state energies. We thus confirmed that the most favorable adsorption structure is the O-H dissociated N dative-inter bonding structure using CLPES and DFT calculation.

• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.470-474
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• 2013

Surfaced-enhanced Raman scattering (SERS) of 4,4'-biphenyldithiol (BPDT) has been investigated at a silver island film. Ordinary Raman (OR) spectra of neat sample in solid state and in basic solution have also been taken for comparison. The spectral feature in the SERS spectrum was similar to that for the OR spectrum in basic solution, except for the broadening of ring stretching bands indicative of the presence of surface-phenyl ring $\pi$ interaction. In contrast, only absence of the C-H stretching band with very small Raman scattering cross-section seemed not pertinent in judging the definitive orientation of molecule. The observed vibrational bands in the SERS spectrum have been assigned by referring to the normal modes and wavenumbers from density functional theory (DFT) calculations of the simple model as 4,4'-biphenyldithiolates bound to two Ag atoms at the both ends. Excellent agreement between the experimental and the calculated results was achieved, which is remarkable considering the level of theory applied.

• Journal of Korea Foundry Society
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• v.43 no.5
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• pp.223-229
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• 2023

In this study, STS316L produced by a double-melting process involving vacuum induction melting (VIM) and vacuum arc remelting (VAR) was subjected to extrusion and drawing to form a tube and was subsequently electrolytic polished (EP). The grain size of the obtained STS316L without EP was approximately 55 ㎛, with no difference found after EP. The thickness of the EP layer was measured by AES and TEM, showing values of approximately 10 nm and 15 nm, respectively. After EP, the Cr/Fe and CrO/FeO ratios of the passive layer increased from 1.48 to 1.62 and from 2.15 to 2.26, respectively, while the surface roughness decreased significantly from 0.255 to 0.024 ㎛. Consequently, the corrosion rate decreased in both NaCl and HCl solutions after the EP process. Additionally, the amounts of eluted Cr and Fe ions were reduced from 1.2 to 0.8 ppb and 10.3 to 0.8 ppb, respectively. Furthermore, polarization tests revealed that STS316L treated with EP required a lower current density to reach a passive state, indicating that corrosion behavior was retarded.

• Wind and Structures
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• v.34 no.1
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• pp.81-90
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• 2022

To better understand the vortex-induced vibration (VIV) characteristics of a 5:1 rectangular cylinder, the distribution of aerodynamic force and the non-dimensional power spectral density (PSD) of fluctuating pressure on the side surface were studied in different VIV development stages, and their differences in the stationary state and vibration stages were analyzed. The spanwise and streamwise correlations of surface pressures were studied, and the flow field structure partitions on the side surface were defined based on the streamwise correlation analysis. The results show that the variation tendencies of mean and root mean square (RMS) pressure coefficients are similar in different VIV development stages. The RMS values during amplitude growth are larger than those at peak amplitude, and the smallest RMS values are observed in the stationary state. The spanwise correlation coefficients of aerodynamic lifts increase with increase of the peak amplitude. However, for the lock-in region, the maximum spanwise correlation coefficient for aerodynamic lifts occurs in the VIV rising stage rather than in the peak amplitude stage, probably due to the interaction of vortex shedding force (VSF) and self-excited force (SEF). The streamwise correlation results show that the demarcation point positions between the recirculation region and the main vortex region remain almost constant in different VIV development stages, and the reattachment points gradually move to the tailing edge with increasing amplitude. This study provides a reference to estimate the demarcation point and reattachment point positions through streamwise correlation and phase angle analysis from wind tunnel tests.

• Journal of Powder Materials
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• v.24 no.6
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• pp.489-493
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• 2017

In this study, the surface passivation process for InP-based quantum dots (QDs) is investigated. Surface coating is performed with poly(methylmethacrylate) (PMMA) and thioglycolic acid. The quantum yield (QY) of a PMMA-coated sample slightly increases by approximately 1.3% relative to that of the as-synthesized InP/ZnS QDs. The QYs of the uncoated and PMMA-coated samples drastically decrease after 16 days because of the high defect state density of the InP-based QDs. PMMA does not have a significant effect on the defect passivation. Thioglycolic acid is investigated in this study for the effective surface passivation of InP-based QDs. Surface passivation with thioglycolic acid is more effective than that with the PMMA coating, and the QY increases from 1.7% to 11.3%. ZnS formed on the surface of the InP QDs and S in thioglycolic acid show strong bonding property. Additionally, the QY is further increased up to 21.0% by the photochemical reaction. Electron-hole pairs are formed by light irradiation and lead to strong bonding between the inorganic and thioglycolic acid sulfur. The surface of the InP core QDs, which does not emit light, is passivated by the irradiated light and emits green light after the photochemical reaction.

• Elastomers and Composites
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• v.46 no.3
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• pp.237-244
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• 2011

Five natural rubber (NR) composites with different reinforcing systems of unfilled, carbon black, carbon black with silane coupling agent, silica, and silica with silane coupling agent were thermally aged and change of the crosslink densities by the accelerated thermal aging was investigated. The crosslink densities on the whole increased as the aging time elapsed irrespective of the reinforcing systems. The crosslink density changes became noticeable by increasing the aging temperature. For carbon black-filled composites, the silane coupling agent made the crosslink density change to be increased. For silica-filled composites, however, the silane coupling agent made the crosslink density increment reduced at 60 and $70^{\circ}C$ and it hardly affect the degree of the crosslink density change at 80 and $90^{\circ}C$. The activation energies for the crosslink density changes of the carbon black-filled samples increased continuously in a logarithmic fashion, whereas that of the silica-filled one showed a quasi-steady state ranges at aging times of 30-150 days. The activation energy of the unfilled sample increased exponentially with the aging time. The experimental results were explained with sulfur donation from the silane coupling agent, surface modification of the filler by the silane coupling agent, adsorption of curative residues on the silica surface, and release of the adsorbed curative residues.

• Journal of Korean Tunnelling and Underground Space Association
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• v.10 no.2
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• pp.105-118
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• 2008

Shotcrete is one of the main support materials in tunnelling. Its bonding state on excavated rock surfaces controls the safety of the tunnel: De-bonding of shotcrete from an excavated surface decreases the safety of the tunnel. Meanwhile, the bonding state of shotcrete is affected by blasting during excavation at tunnel face as well as bench cut. Generally, the bonding state of shotcrete can be classified as void, de-bonded, or fully bonded. In this study, the state of the back-surface of shotcrete is investigated using impact-echo (IE) techniques. Numerical simulation of IE technique is performed with ABAQUS. Signals obtained from the IE simulations were analyzed at time, frequency, and time-frequency domains, respectively. Using an integrated active signal processing technique coupled with a Short-Time Fourier Transform (STFT) analysis, the bonding state of the shotcrete can be evaluated accurately. As the bonding state worsens, the amplitude of the first peak past the maximum amplitude in the time domain waveform and the maximum energy of the autospectral density are increasing. The resonance frequency becomes detectable and calculable and the contour in time-frequency domain has a long tail parallel to the time axis. Signal characteristics with respect to ground condition were obtained in case of fully bonded condition. As the ground condition worsens, the length of a long tail parallel to the time axis is lengthened and the contour is located in low frequency range under 10 kHz.