• Proceedings of the Membrane Society of Korea Conference
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• 2000.04a
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• pp.35-37
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• 2000

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.300-300
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• 2011

Si oxidation is a key process in developing silicon devices, such as highly integrated metal-oxide-semiconductor (MOS) transistors and antireflection-coating (ARC) on solar cell substrate. Many experimental and theoritical studies have been carried out for elucidating oxidation processes and adsorption structure using ab initio total energy and electronic structure calcultaions. However, the initial oxidation processes at step edge on vicinal Si surface have not been studied using the ReaxFF reactive force field. In this work, strucutural change, charge distribution of oxidized Si throughout the depth from Si surface were observed during oxidation processes on vicinal Si(001) surface inclined by $10.5^{\circ}$ of miscut angle toward [100]. Adsorption energys of step edge and flat terrace were calculated to compare the oxidation reaction at step edge and flat terrace on Si surface.

• 제어로봇시스템학회:학술대회논문집
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• 2000.10a
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• pp.309-309
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• 2000

The main objective of this study is to understand the regeneration step of the PTSA(Pressure and thermal swing adsorption) process below the atmospheric pressure by rigorous dynamic simulation. This target process is to recover toluene using activated carbon as an adsorbent. To do this, the dynamic simulations for the regeneration step are performed at 360, 490, 590mmHg and at high temperature after the simulation of the adsorption step at latm and 298K. A mathematical model was developed to simulate the column dynamics of the adsorption systems. This model is based on non-equilibrium, non-isothermal and non-adiabatic conditions, and axial dispersion and heat conduction are also considered. Heat transfer resistances are considered in gas-solid, gas-column wall and column wall-outside air. The LDF(Linear Driving Force) approximation model describes the mass transfer rate between the gas and solid phase. This study shows that the recovery of toluene by PTSA is more preferable than that by general TSA.

• Current Applied Physics
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• v.18 no.12
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• pp.1528-1533
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• 2018

The trajectories of adsorption and dissociation process of $O_2$ on the Al (111) surface were studied by the spinpolarized ab initio molecular dynamics method, and the adsorption activation energy was clarified by the NEB method with hybrid functionals. Three typical dissociation trajectories were found through simulation of $O_2$ molecule at different initial positions. When vertically approaches to the Al surface, the $O_2$ molecule tends to rotate, and the activation energy is 0.66eV. If $O_2$ molecule does not rotate, the activation energy will increase to 1.43 eV, and it makes the O atom enter the Al sublayer eventually. When the $O_2$ molecules parallel approach to the Al surface, there is no activation energy, due to the huge energy released during the adsorption process.

• Proceedings of the Korea Society for Energy Engineering kosee Conference
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• 2001.05a
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• pp.163-168
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• 2001

• Proceedings of the Korea Society for Energy Engineering kosee Conference
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• 2000.04a
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• pp.307-312
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• 2000

• Korean Journal of Environmental Biology
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• v.39 no.3
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• pp.298-310
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• 2021

Prediction of the behavior of heavy metals over time is important to evaluate the heavy metal toxicity in algae species. Various modeling studies have been well established, but there is a need for an improved model for predicting the chronic effects of metals on algae species to combine the metal kinetics and biological response of algal cells. In this study, a kinetic dynamics model was developed to predict the copper behavior(5 ㎍ L^-1, 10 ㎍ L^-1, and 15 ㎍ L^-1) for two freshwater algae (Pseudokirchneriella subcapitata and Chlorella vulgaris) in the chronic exposure experiments (8 d and 21 d). In the experimental observations, the rapid change in copper mass between the solutions, extracellular and intracellular sites occurred within initial exposure periods, and then it was slower although the algal density changed with time. Our model showed a good agreement with the measured copper mass in each part for all tested conditions with an elapsed time (R² for P. subcapitata: 0.928, R² for C. vulgaris: 0.943). This study provides a novel kinetic dynamics model that is compromised between practical simplicity and realistic complexity, and it can be used to investigate the chronic effects of heavy metals on the algal population.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.901-905
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• 2012

In this study, we investigated the pure geometrical effect of porous materials in gas adsorption using the grand canonical Monte Carlo simulations of primitive gas-pore models with various pore geometries such as planar, cylindrical, and random pore geometries. Although the model does not possess atomistic level details of porous materials, our simulation results provided many insightful information in the effect of pore geometry on the adsorption behavior of gas molecules. First, the surface curvature of porous materials plays a significant role in the amount of adsorbed gas molecules: the concave surface such as in cylindrical pores induces more attraction between gas molecules and pore, which results in the enhanced gas adsorption. On the contrary, the convex surface of random pores gives the opposite effect. Second, this geometrical effect shows a nonmonotonic dependence on the gas-pore interaction strength and length. Third, as the external gas pressure is increased, the change in the gas adsorption due to pore geometry is reduced. Finally, the pore geometry also affects the collision dynamics of gas molecules. Since our model is based on primitive description of fluid molecules, our conclusion can be applied to any fluidic systems including reactant-electrode systems.

• Journal of Korean Society on Water Environment
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• v.26 no.3
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• pp.491-496
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• 2010

This study aimed to obtain equilibrium concentration on adsorption removal of phosphorus by activated carbon, to express the adsorption characteristics following Freundlich isotherm and also, based on the value obtained, to investigate the relationship between physical properties of activated carbon and dynamics of phosphorus removal by obtaining rate constant and effective pore diffusivity. The results summarized from this study are as follows. Phosphorus adsorption equilibrium reaching time of powdered activated carbon was reduced as the dosage of activated carbon increases, while granular activated carbon despite increased dosage did not have influence on adsorption equilibrium reaching times of phosphorus as well, taking more than 10 hours. It was also noted that powdered activated carbon showed better adsorption ability than granular activated carbon. The value of constant (f) of Freundlich isotherm of powered activated carbon on phosphorus was 4.26 which is bigger than those of granular activated carbon. The adsorption rate constant on phosphorus of powered activated carbon with low effective diameter and iodine number was highest as $8.888hr^{-1}$ and the effective pore diffusivity ($D_e$) was lowest as $2.45{\times}10^{-5}cm^2/hr$, and the value of phosphorus adsorption rate constant of granular activated carbon was $0.174{\sim}0.372hr^{-1}$, It was revealed that, with the same amount of dosage, the adsorptive power of activated carbon with lower effective diameter was better and its rate constant was also high.

• Bulletin of the Korean Chemical Society
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• v.20 no.5
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• pp.587-591
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• 1999

A molecular dynamics simulation study on the structure and dynamics of Na+ ions in non-rigid dehydrated Na12-A zeolite framework at 298.15 K was conducted using the same method reported in previous studies on rigid and non-rigid Na12-A zeolite frameworks. The agreement between the experimental and calculated results for the zeolite-A framework atoms of structural parameters for non-rigid dehydrated Na12-A zeolite is generally quite good, and for the adsorbed Na+ions the agreement is acceptable. The calculated bond lengths are generally in good agreement with the experimental results and other theoretical data. The calculated IR spectrum by Fourier transform of the total dipole moment autocorrelation function shows two major peaks around 2700 cm-1 and 7000 cm-1. The former appeared in the calculated IR spectra of non-rigid zeolite-A framework only system and the latter remains unexplained except, perhaps, indicating a new formation of a vibrational mode of the framework due to the adsorption of Na+ ions. The peaks above 6200-6800 cm-1 in non-rigid dehydrated Nal2-A zeolite are much larger than those in non-rigid dehydrated H12-A zeolite.