• Korean Chemical Engineering Research
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• v.55 no.6
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• pp.874-880
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• 2017

In this study, we performed numerical simulation of the adsorptive desulfurization reactor for a 100 kW fuel cell. Using experimental results and the adsorption kinetics theory, the adsorption rate of sulfur in diesel was estimated and verified by numerical analysis. By analyzing the performance of desulfurization according to reactor size, the optimal reactor size was determined. By maximizing processed diesel amount, optimal diesel flow rate was determined. Regeneration process was also confirmed for the obtained optimal reactor size. The present work will be utilized to design a diesel desulfurization reactor for a fuel cell used in a ship by further process modeling and economic analysis.

• Applied Science and Convergence Technology
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• v.23 no.4
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• pp.169-178
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• 2014

Fluid model based numerical analysis is done to simulate a low damage etch back system for 20 nm scale semiconductor fabrication. Etch back should be done conformally with very high material selectivity. One possible mechanism is three steps: reactive radical generation, adsorption and thermal desorption. In this study, plasma generation and transport steps are analyzed by a commercial plasma modeling software package, CFD-ACE+. Ar + $CF_4$ ICP was used as a model and the effect of reactive gas inlet position was investigated in 2D and 3D. At 200~300 mTorr of gas pressure, separated gas inlet scheme is analyzed to work well and generated higher density of F and $F_2$ radicals in the lower chamber region while suppressing ions reach to the wafer by a double layer conducting barrier.

• Smart Structures and Systems
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• v.8 no.1
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• pp.17-37
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• 2011

The microcantilever (MCL) sensor is one of the most promising platforms for next-generation label-free biosensing applications. It outperforms conventional label-free detection methods in terms of portability and parallelization. In this paper, an overview of recent advances in our understanding of the coupling between biomolecular interactions and MCL responses is given. A dual compact optical MCL sensing platform was built to enable biosensing experiments both in gas-phase environments and in solutions. The thermal bimorph effect was found to be an effective nanomanipulator for the MCL platform calibration. The study of the alkanethiol self-assembly monolayer (SAM) chain length effect revealed that 1-octanethiol ($C_8H_{17}SH$) induced a larger deflection than that from 1-dodecanethiol ($C_{12}H_{25}SH$) in solutions. Using the clinically relevant biomarker C-reactive protein (CRP), we revealed that the analytical sensitivity of the MCL reached a diagnostic level of $1{\sim}500{\mu}g/ml$ within a 7% coefficient of variation. Using grazing incident x-ray diffractometer (GIXRD) analysis, we found that the gold surface was dominated by the (111) crystalline plane. Moreover, using X-ray photoelectron spectroscopy (XPS) analysis, we confirmed that the Au-S covalent bonds occurred in SAM adsorption whereas CRP molecular bindings occurred in protein analysis. First principles density functional theory (DFT) simulations were also used to examine biomolecular adsorption mechanisms. Multiscale modeling was then developed to connect the interactions at the molecular level with the MCL mechanical response. The alkanethiol SAM chain length effect in air was successfully predicted using the multiscale scheme.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.4 no.3
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• pp.307-311
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• 2003

The test did for the determine the optimized ratio of cation to anion in mixed ion exchange demineralizers. Binary, ternary, quaternary, and quinary cation and anion adsorption was performed to develop a comprehensive experimental data set from small-volume batch tests to obtain the selectivity coefficients of many cations and anions. The quantitative run time might be estimated by such ion exchange models as semi-empirical mass action and surface complexation models. The demineralizer can be used longer by increasing the ratios of cation to anion exchange resins in the bed.

• Journal of Korea Soil Environment Society
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• v.3 no.3
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• pp.3-10
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• 1998

Acid/Base buffer capacity of soil is very important in prediction of contaminant transport for its direct impact on pH change of the system composed of soil-contaminant-water, In this research, diffuse double layer theory as well as two layer electrostatic adsorption model are applied to develop a theoretical model of buffer capacity of soil. Model application procedures are presented as well. Buffer capacity of Georgia kaolinite and Milwhite kaolinite was measured by acid-base titration. Model prediction and experimental results are compared.

• Proceedings of the Membrane Society of Korea Conference
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• 2004.05a
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• pp.33-38
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• 2004

Molecular modeling of gas permeation through zeolite membranes with/without intercrystalline region was carried out. Molecular dynamics (MD) and Monte Carlo (MC) simulations were performed to estimate the diffusion coefficient and adsorption parameters respectively, and our proposed combined method of molecular simulation techniques with a permeation theory (CMP) was used to estimate gas permeability. The calculated permeability of gases (Ar, He, Ne, $N_2$, $0_2$, $CH_4$) at 301 K for the single crystal membrane model was about one order of magnitude larger than the experiential values, although the dependence on the molecular weight of the permeating species agreed with experiments. On the other hand, the estimated permeability using the diffusivity and adsorption parameters of the intercrystalline region model was in good agreement with the experiments. The consistency between experiments and the estimated values means the importance of considering the intercrystalline region and the validity of CMP method to predict the performance of zeolite membranes.

• Korean Chemical Engineering Research
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• v.55 no.5
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• pp.723-730
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• 2017

The batch experiments by response surface methodology (RSM) have been applied to investigate the influences of operating parameters such as temperature, initial concentration, contact time and adsorbent dosage on 2,4-dichlorophenol (2,4-DCP) adsorption with an activated carbon prepared from waste citrus peel (WCAC). Regression equation formulated for the 2,4-DCP adsorption was represented as a function of response variables. Adequacy of the model was tested by the correlation between experimental and predicted values of the response. A fairly high value of $R^2$ (0.9921) indicated that most of the data variation was explained by the regression model. The significance of independent variables and their interactions were tested by the analysis of variance (ANOVA) and t-test statistics. These results showed that the model used to fit response variables was significant and adequate to represent the relationship between the response and the independent variables. The kinetics and isotherm experiment data can be well described with the pseudo-second order model and the Langmuir isotherm model, respectively. The maximum adsorption capacity of 2,4-DCP on WCAC calculated from the Langmuir isotherm model was 345.49 mg/g. The rate controlling mechanism study revealed that film diffusion and intraparticle diffusion were simultaneously occurring during the adsorption process. The thermodynamic parameters indicated that the adsorption reaction of 2,4-DCP on WCAC was an endothermic and spontaneous process.

• Journal of the Korean Chemical Society
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• v.44 no.4
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• pp.305-310
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• 2000

Adsorpdon behaviors ofNi(II), Co(II), Sr(II), and(I) ions were nvestigated on amorphous alumina with varying pH at three different etalion concentrations under the condition of 0.I M ionlc strength.With increasingmctalion concentration, the percentage of adsorption decreased and the adsorption edge was shifted to a higher pH value. The adsorption data obtained usingthe metal ion concentration of $1.0{\times}10^{-4}$M were quantitatively analyzed by surfacecomplexation modelingof Ni(II) and Co(II) ions adsorbed at high pH (>8)were found to be in hydrolyzed forms.

• Applied Chemistry for Engineering
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• v.29 no.3
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• pp.270-277
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• 2018

The adsorption of Eosin Y by the activated carbon (WCAC) prepared from waste citrus peel was investigated by using response surface methodology (RSM) and Box-Behnken design (BBD) statistical procedures. Experiments were carried out as per BBD with three input parameters, the Eosin Y concentration (Conc. : 30~50 mg/L), the solution temperature (Temp. : 293~313 K), and the adsorbent dose (Dose : 0.05~0.15 g/L). Regression analysis showed a good fit of the experimental data to the second-order polynomial model with coefficients of the determination ($R^2$) value of 0.9851 and P-value (Lack of fit) of 0.342. An optimum dye uptake of 59.3 mg/g was achieved at the dye concentration of 50 mg/L, the temperature of 333 K, and the adsorbent dose of 0.1056 g. The adsorption process of Eosin Y by WCAC can be well described by the pseudo second order kinetic model. The experimental data followed the Langmuir isotherm model.

• Korean Chemical Engineering Research
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• v.61 no.4
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• pp.598-603
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• 2023

Electrochemical ammonia production using catalysts offers a promising alternative to the conventional Haber-Bosch process, allowing for ambient temperature and pressure conditions, environmentally friendly operations, and high-purity ammonia production. In this study, we focus on the nitrogen reduction reactions occurring on the surfaces of ruthenium catalysts, employing first-principles calculations. By modeling reaction pathways for nitrogen reduction on the (0001) and (1000) surfaces of ruthenium, we optimized the reaction structures and predicted favorable pathways for each step. We found that the adsorption configuration of N₂ on each surface significantly influenced subsequent reaction activities. On the (0001) surface of ruthenium, the end-on configuration, where nitrogen molecules adsorb perpendicularly to the surface, exhibited the most favorable N₂ adsorption energy. Similarly, on the (1000) surface, the end-on configuration showed the most stable adsorption energy values. Subsequently, through optimized hydrogen adsorption in both distal and alternating configurations, we theoretically elucidated the complete reaction pathways required for the final desorption of NH₃.