• Bulletin of the Korean Chemical Society
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• 제17권10호
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• pp.961-964
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• 1996

• Environmental Engineering Research
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• 제21권2호
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• pp.152-163
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• 2016

Present study investigates the potential of cassava peel and rubber tree bark for the removal of Cr (VI) from aqueous solution. Removal efficiency of more than 99% was obtained during the kinetic adsorption experiments with dosage of 3.5 g/L for cassava peel and 8 g/L for rubber tree bark. By comparing popular isotherm models and kinetic models for evaluating the kinetics of mass transfer, it was observed that Redlich-Peterson model and Langmuir model fitted well ($R^2$ > 0.99) resulting in maximum adsorption capacity as 79.37 mg/g and 43.86 mg/g for cassava peel and rubber tree bark respectively. Validation of pseudo-second order model and Elovich model indicated the possibility of chemisorption being the rate limiting step. The multi-linearity in the diffusion model was further addressed using multi-sites models (two-site series interface (TSSI) and two-site parallel interface (TSPI) models). Considering the influence of interface properties on the kinetic nature of sorption, TSSI model resulted in low mass transfer rate (5% for cassava peel and 10% for rubber tree bark) compared to TSPI model. The study highlights the employability of two-site sorption model for simultaneous representation of different stages of kinetic sorption for finding the rate-limiting process, compared to the separate equilibrium and kinetic modeling attempts.

• Journal of Pharmaceutical Investigation
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• 제19권1호
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• pp.21-27
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• 1989

Kinetic and thermodynamic aspects of the interface transfer of cefoperazone and its pivaloyloxymethyl ester were studied in a two-phase system composed of aqueous buffers and n-octanol by using the absolute reaction rate theory. In terms of the net thermodynamic parameters for the process, ${\Delta}S$ increased and ${\Delta}F$ decreased as the lipophilicity increased. With the increased ratio of forward $(k_f)$ to backward rate constants $(k_b)$, the ester was more lipophilic than cefoperazone, but the aqueous solubility was reduced.

• Environmental Engineering Research
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• 제14권1호
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• pp.26-31
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• 2009

Sorption of $Ni^{2+}$ in aqueous solution was studied using montmorillonite. The experimental and equilibrium data fitted well to the Langmuir isotherm model. From the kinetics data for nickel sorption onto montmorillonite, the diffusion of $Ni^{2+}$ inside the clay particles was the dorminant step controlling the sorption rate and as such more important for $Ni^{2+}$ sorption than the external mass transfer. $Ni^{2+}$ was sorbed due to strong interactions with the active sites of the sorbent and the sorption process tends to follow the pseudo second-order kinetics. Thermodynamic parameters (${\Delta}G^{\circ},\;{\Delta}H^{\circ},\;{\Delta}S^{\circ}$) indicated a non spontaneous and endothermic adsorption process while the positive low value of the entropy change suggests low randomness of the solid/solution interface during the uptake of $Ni^{2+}$ by montmorilionite. Heavy metals such as $Ni^{2+}$ in aqueous bodies can effectively be sorbed by montmorillonite.

• Nuclear Engineering and Technology
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• 제41권1호
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• pp.21-38
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• 2009

The use of multi scale modeling concepts and simulation techniques to study the destabilization of an ultrathin layer of oxide interface between a metal substrate and the surrounding environment is considered. Of particular interest are chemo-mechanical behavior of this interface in the context of a molecular-level description of stress corrosion cracking. Motivated by our previous molecular dynamics simulations of unit processes in materials strength and toughness, we examine the challenges of dealing with chemical reactivity on an equal footing with mechanical deformation, (a) understanding electron transfer processes using first-principles methods, (b) modeling cation transport and associated charged defect migration kinetics, and (c) simulation of pit nucleation and intergranular deformation to initiate the breakdown of the oxide interlayer. These problems illustrate a level of multi-scale complexity that would be practically impossible to attack by other means; they also point to a perspective framework that could guide future research in the broad computational science community.

• Nuclear Engineering and Technology
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• 제56권2호
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• pp.536-545
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• 2024

Radioactive iodine is a representative fission product to be quantified for the safety assessment of nuclear facilities. In integral severe accident analysis codes, the iodine behavior is usually described by a multi-physical model of iodine chemistry in aqueous phase under radiation field and mass transfer through gas-liquid interface. The focus of studies on iodine source term evaluations using the combination approach is usually put on the chemical aspect, but each contribution to the iodine amount released to the environment has not been decomposed so far. In this study, we attempted the decomposition by revising the two-film theory of molecular-iodine mass transfer. The model involves an effective overall mass transfer coefficient to consider the iodine chemistry. The decomposition was performed by regarding the coefficient as a product of two functions of pH and the overall mass transfer coefficient for molecular iodine. The procedure was applied to the EPICUR experiment and suppression chamber in BWR.

• 접착 및 계면
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• 제2권2호
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• pp.11-19
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• 2001

트리카프릴메틸 암모니움 클로라이드를 상이동촉매로 사용하여 $Na_2S_2O_8$의 수용액과 톨루엔의 이상계에서 질소분위기하에 $60^{\circ}C$에서 스티렌의 라디칼중합을 행하였다. 중합시의 초기 중합속도는 촉매와 $Na_2S_2O_8$의 초기공급 농도보다는 수용액 상에서의 4급 암모늄양이온과 퍼록시디슬페이트 음이온의 농도로 나타낼 수 있었다. 관찰된 초기중합속도를 사용하여 분균일 액-액계에서의 순환 상이동에 의한 개시과정을 포함한 중함메카니즘을 밝힐 수 있었다. 폴리스티렌의 점도평균분자량은 $Na_2S_2O_8$의 농도에 역비례하였는데, 라디칼 중합메카니즘에 의하여 $[Q^+]([S_2O{_8}^{2-}]{\alpha}_2)^{1/2}$로 나타내어졌다.

• JSTS:Journal of Semiconductor Technology and Science
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• 제14권1호
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• pp.29-33
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• 2014

In this paper, we report our numerical simulation on the electronic-optical properties of the phosphorescent organic light emitting diodes (PHOLEDs) devices. In order to calculate the electrical and optical characteristics such as the transport behavior of carriers, recombination kinetics, and emission property, we undertake the finite element method (FEM). Our model includes Poisson's equation, continuity equation to account for behavior of electrons and holes and the exciton continuity/transfer equation. We demonstrate that the refractive indexes of each material affect the emission property and the barrier height of the interface influences the behavior of charges and the generation of exciton.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2009년도 제38회 동계학술대회 초록집
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• pp.360-360
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• 2010

Very initial stage of oxidation process of Si (001) surface was investigated using large scale molecular dynamics simulation. Reactive force field potential was used for the simulation owing to its ability to handle charge variation associated with the oxidation reaction. To know the detail mechanism of both adsorption and desorption of water molecule (for simulating wet oxidation), oxygen molecule (for dry oxidation) and their atom constituents, interaction of one molecule with Si surface was carefully observed. The simulation is then continued with many water and oxygen molecules to understand the kinetics of oxide growth. The results show that possibilities of desorption and adsorption depend strongly on initial atomic configuration as well as temperature. We observed a tendency that H atoms come relatively into deeper surface or otherwise quickly desorbed away from the silicon surface. On the other hand, most oxygen atoms are bonded with first layer of silicon surface. We also noticed that charge transfer is only occur in nearest neighbor regime which has been pointed out by DFT calculation. Atomic structure of the interface between the oxide and Si substrate was characterized in atomic scale.

• 한국환경보건학회:학술대회논문집
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• 한국환경보건학회 2002년도 춘계 국제 학술대회
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• pp.9-12
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• 2002

Diffusive transport of volatile organic compounds(VOCs) and their degradation by bacteria in unsaturated soils are couple by poorly understood mass transfer kinetics at the gas/water interface. Determination of the fate of VOCs in unsaturated soil is necessary to evaluate the feasibility of natural attenuation as a VOC remediation strategy. The objective of this study was to develop a mechanistically based mathematical model that would consider the interdependence of VOC transport, microbial activity, and sorptive interaction in a moist, unsaturated soil. Because the focus of the model was on description of natural attenuation, the advective VOC transport that is induced in engineered remediation processes such as vapor extraction was not considered. The utility of the model was assessed through its ability to describe experimental observations form diffusion experiments using toluene as a representative VOC in well-defined soil columns that contained a toluene degrading bacterium, Pseudomonas Putida, as the sole active microbial species. The coefficient for gas-liquid mass-transfer, K$\sub$LA/, was found to be a key parameter controlling the ability of bacteria to degrade VOCs. This finding indicates that soil size and geometry are likely to be important parameters in assessing the possible success of natural attenuation of VOCs in contaminated unsaturated soils.