• EDISON SW 활용 경진대회 논문집
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• 제4회(2015년)
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• pp.91-98
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• 2015

Formamide의 중성가수분해 mechanism은 QM/MM (quantum mecahnics/molecular mechanics) molecular dynamics simulations 및 CPMD과 같은 방법으로 연구되어왔다. 본 연구에서는. Umbrella sampling을 이용한 QM/MM-MD simulation을 사용하여 4가지 반응의 free energy surface를 도출해냈다. 전체적으로, 가장 선호되는 메커니즘은 two step으로 구성된 water assisted stepwise mechanism이었으며 모든 mechanism은 ab-initio calculation과 QM/MM-MD simulation이 수행되었다. water assisted stepwise mechanism을 살펴보면, 첫 번째 step에서 formamide의 carbonyl group이 hydrate되면서 gem-diol intermediate를 형성한다. 다음 step에서, intermediate의 hydroxyl group으로부터 amino group으로 water-assisted proton transfer이 일어난다. 두 반응 모두에서 물이 proton transfer를 직접적으로 도와주는 것을 관찰할 수 있었다. 특히, ab-initio calculation과는 다르게 QM/MM-MD에서는 gem-diol intermediate가 안정화되는 것으로 solvent effect를 잘 보여준다.

• Nuclear Engineering and Technology
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• 제53권9호
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• pp.2977-2981
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• 2021

Corrosion fatigue crack growth (FCG) behavior of 316LN stainless steel was investigated in high-temperature pressurized water at different temperatures, load ratios (R = K_max/K_min) and rise times (t_R). The environmental assisted effect on FCG rate was observed when both the R and t_R exceeded their critical values. The FCG rate showed a linear relation with stress intensity factor range (ΔK) in double logarithmic coordinate. The environmental assisted effect on FCG rate depended on the ΔK and quantitative relations were proposed. Possible mechanisms of environmental assisted FCG rate under different testing conditions are also discussed.

• 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.

• Bulletin of the Korean Chemical Society
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• 제22권10호
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• pp.1120-1122
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• 2001

• 멤브레인
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• 제26권4호
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• pp.273-280
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• 2016

가압형 정삼투(pressure-assisted forward osmosis, PAFO) 공정은 기존의 정삼투(forward osmosis, FO) 공정의 단점인 낮은 수투과도 및 유도용질의 역확산을 극복하여 전체 공정 효율을 향상시킨다. 하지만 가압에 의한 추가적인 수리학적 압력의 작용은 파울링을 가속화 시킨다는 단점이 있다. 본 연구는 PAFO의 간헐적 운전방법인 간헐적 가압형 정삼투(Intermittent pressure-assisted forward osmosis, I-PAFO)의 파울링 저감 가능성을 평가하기 위해 수행되었다. 비교를 위해 FO 및 PAFO를 동시에 운전하여, 세 가지 운전에서의 파울링 거동을 관찰하였다. 파울링 실험을 위한 오염물질로 콜로이드 실리카 입자를 사용하였고, 분리막 및 입자의 정전기적 상호작용 에너지 변화가 파울링 거동에 미치는 영향도 확인하였다. 실험결과, I-PAFO 운전에서, 용액 pH 변화에 관계없이 가압구간, 압력완화 구간에서 각각 PAFO, FO보다 높은 수투과도를 유지하였다. 파울링 실험 후, PAFO에 비해 I-PAFO운전에서 더 적은 수투과도 감소가 관찰되었고, 이로 인해 물리세정 후 향상된 수투과도 회복률 또한 관찰되었다.

• 한국압력기기공학회 논문집
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• 제13권2호
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• pp.19-30
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• 2017

Austenitic Stainless Steels (ASSs) are widely used as structural materials in the pressurized water reactors (PWRs) because of their superior mechanical properties and corrosion resistance. However, it is well known that ASSs are susceptible to the environmental assisted cracking (EAC) such as environmental assisted fatigue (EAF) during the long term operation. There have been extensive tests and researches to understand the extent and the mechanisms of environmental effects. In this paper, the world-wide EAF test results of ASSs are introduced including those of Korean test programs. The suggested EAF mechanisms of ASSs are also discussed. Finally, the areas of further research to resolve the issue of EAF are suggested.

• Bulletin of the Korean Chemical Society
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• 제8권5호
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• pp.393-398
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• 1987

Solvolyses of 2-phenylethyl benzenesulfonates have been studied in methanol-water mixtures. Cross interaction constants, $\rho_{YZ}$, between substituents Y in the substrate and Z in the leaving group indicated somewhat closer distance between the two substituents than expected for the reaction system, which supported the involvment of phenyl group assisted pathway in the solvolysis. A smaller magnitude of $\rho_{YZ}$for MeOH was interpreted as the enhencement of solvent assisted pathway since MeOH is more nucleophilic than $H_2O$. Other selectivity parameters, Winstein coefficient m, Hammett's $\rho_Y^{+_Y}$ and $\rho_Z$, as well as activation parameters supported the participation of aryl assisted and aryl unassisted pathways in the $S_{N^2}$ process of the solvolysis reaction.

• Nuclear Engineering and Technology
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• 제54권10호
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• pp.3778-3787
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• 2022

The stress-assisted oxidation behaviour of Inconel 52 M/316 austenitic stainless-steel (SS) dissimilar weld joints (DMWJ) in a simulated pressurised water reactor environment was investigated. A corrosion galvanic couple formed between the Inconel 52 M and 316 SS due to differences in their nonferrous metal content. The electric field from the corrosion couple attracted metal cations (e.g. Fe²⁺, Cr³⁺) to the Inconel 52 M that were deposited as FeCr₂O₄. An additional corrosion galvanic couple was generated due to variations in the plastic deformation of the DMWJ. The superposition of electric fields from the different couples resulted in ridge-like oxide depositions in the fusion zone.

• Nuclear Engineering and Technology
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• 제33권5호
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• pp.526-538
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• 2001

Fatigue tests in air and in room temperature water were performed to obtain comparable data and stable crack measuring conditions. In air environment, fatigue crack growth rate was increased with increasing temperature due to an increase in crack tip oxidation rate. In room temperature water, the fatigue crack growth rate was faster than in air and crack path varied on loading conditions. In simulated light water reactor (LWR) conditions, there was little environmental effect on the fatigue crack growth rate (FCGR) at low dissolved oxygen or at high loading frequency conditions. While the FCGR was enhanced at high oxygen condition, and the enhancement of crack growth rate increased as loading frequency decreased to a critical value. In fractography, environmentally assisted cracks, such as semi-cleavage and secondary intergranular crack, were found near sulfide inclusions only at high dissolved oxygen and low loading frequency condition. The high crack growth rate was related to environmentally assisted crack. These results indicated that environmentally assisted crack could be formed by the Electrochemical effect in specific loading condition.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2009년도 하계학술대회 논문집
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• pp.418-418
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• 2009

Vertically aligned arrays of multi-walled carbon nanotube (MWCNT) on layered Si substrates have been synthesized by water-assisted thermal chemical vapor deposition (CVD). We studied changes in growth by parameters of growth temperature, growth time, rates of gas and annealing time of catalyst. Also, We grew CNTs by adding a little amount of water vapor to enhance the growth of CNTs. $H_2$, Ar, and $C_2H_2$ were used as carrier gas and feedstock, respectively. Before growth, Fe served as catalyst, underneath which AI were coated as an underlayer and a diffusion barrier, respectively, on the Si substrate. The water vapor had a greater effect on the growth of CNTs on a smaller thickness of catalyst. When the water vapor was introduced, the growth of CNTs was enhanced than without water. CNTs grew 1.29 mm for 10 min long by adding the water vapor, while CNTs were 0.73 mm long without water vapor for the same period of time. CNTs grew up to 1.97 mm for 30 min prior to growth termination under adding water vapor. As-grown CNTs were characterized by using scanning electron microscopy (SEM), high resolution transmission electron microscopy (HRTEM), and Raman spectroscopy.