• Bulletin of the Korean Chemical Society
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• v.17 no.10
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• pp.961-964
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• 1996

• Environmental Engineering Research
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• v.21 no.2
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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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• v.19 no.1
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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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• v.14 no.1
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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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• v.41 no.1
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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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• v.56 no.2
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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.

• Journal of Adhesion and Interface
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• v.2 no.2
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• pp.11-19
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• 2001

The phase-transfer catalyzed radical polymerization of styrene was carried out using tricaprylylmethylammonium chloride as a phase-transfer catalyst in a two-phase system of an aqueous $Na_2S_2O_8$ solution and toluene at $60^{\circ}C$ under nitrogen atmosphere. The initial rate of radical polymerization was expressed as the combined terms of concentrations of quaternary onium cation and peroxydisulfate anion in the aqueous phase rather than the fed concentrations of catalyst and $Na_2S_2O_8$. The observed initial rate of radical polymerization was used to analyze the radical polymerization mechanism with a cycle phase-transfer initiation step in the heterogeneous liquid-liquid system. The viscosity average molecular weight of polystyrene was inversely proportional to concentration of $Na_2S_2O_8$ expressed as $[Q^+]([S_2O{_8}^{2-}]{\alpha}_2)^{1/2}$ derived by the radical polymerization mechanism.

• JSTS:Journal of Semiconductor Technology and Science
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• v.14 no.1
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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.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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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.

• Proceedings of the Korean Environmental Health Society Conference
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• 2002.04a
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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.