• 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.

• Journal of Korean Society of Water and Wastewater
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• v.20 no.5
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• pp.719-726
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• 2006

Adsorption isotherms and kinetics for taste and odor (T&O) compounds and natural organic matters (NOMs) were performed to evaluate the impacts of activated carbon particle size on coagulation and adsorption. Adsorption capacities for iodine, T&O compounds, and NOM of all the activated carbons under #325 mesh were more excellent than those of virgin activated carbons. Small activated carbon particles were more rapidly adsorbed low molecular weight T&O compounds in the water, while those were slowly adsorbed high molecular weight NOM. When the activated carbon and alum were added simultaneously, the adsorption capacity for organics was better than alum was added alone.

• Fashion & Textile Research Journal
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• v.8 no.4
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• pp.458-464
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• 2006

The adsorption ability of heavy metal ions from the aqueous solution by chitosan, which it is well known natural biopolymer, has been investigated. The fundamental study in this research is focusing on the physicochemical adsorption utilizing the chitosan as a organic chelating adsorbent, adsorb especially heavy metal ions from the waste liquid solution. The adsorption ability of the chitosan between metal ions, having different characteristics with Mw of 188,600, 297,200, and 504,200 g/mol and degree of deacetylation (DD) of 86.92% and 100% were investigated targeting on the $Ni^{2+}$, $Co^{2+}$, $Zn^{2+}$, and $Pb^{2+}$ ions, respectively. The uptake of heavy metal ions with chitosan was performed by atomic absorption flame emission spectrophotometer (AAS) as conducted residual metal ions. It was found that chitosan has an strong adsorption capacity for some metals under certain conditions. Chitosan, which have 100% degree of deacetylation showed high adsorption recovery ratio and have an affinity for all kinds of heavy metals. In contrast, the molecular weight of chitosan was not completely affected on metal ion adsorption.

• Polymer(Korea)
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• v.38 no.5
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• pp.557-565
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• 2014

Sodium alginate and chitosan are added to a $CaCl_2$ solution to prepare calcium-alginate-chitosan and calciumalginate gels. After dehydration through stoving, two types of adsorbent particles are obtained. The adsorption process of the particles obtained for low concentrations of $Sr^{2+}$ satisfies a second-order kinetic equation and the Freundlich adsorption model. The thermodynamic behaviors of the particles indicate that adsorption occurs via a spontaneous physical process. XPS pattern analysis is used to demonstrate the adsorption of $Sr^{2+}$ by calcium alginate and chitosan. By building an interaction model of the molecules of chitosan and alginate with $Ca^{2+}$ and $Sr^{2+}$ to calculate energy parameters, Fukui index, Mulliken charge, and Mulliken population, adsorption of $Sr^{2+}$ on the molecular chains of chitosan as well as the boundary of calcium-alginate-chitosan is observed to show weak stability; by contrast, adsorption between molecular chains is high.

• Korean Journal of Environmental Agriculture
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• v.9 no.2
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• pp.105-111
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• 1990

The soil adsorption coefficient of butachlor was measured mainly following the guidelines of U. S. EPA and OECD. The soil adsorption coefficient, Koc, of butachlor agreed well with the values in the literature. It was observed that soil adsorption differed about 5% with an increase or decrease by $15^{\circ}C$, implying that temperature does affect soil adsorption. The estimated value of the soil adsorption coefficient using water solubility and molecular structure deviated by factors of 2 and 20, respectively. The soil adsorption coefficient, Koc, of butachlor was 543 so this value means that butachlor is tightly bound to organic matter in soil and is considered immobile. A novel trial estimating the soil adsorption coefficient by molecular structure might be utilized to design efficient and/or non-polluting agrochemicals by organic chemists.

• Nuclear Engineering and Technology
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• v.54 no.11
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• pp.4022-4029
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• 2022

We investigated the possibility of using graphene for control of hydrogen isotopes by exploring adsorption, reflection, and penetration of hydrogen isotopes on graphene using molecular dynamics. Reflection is the dominant interaction when hydrogen isotopes have low incident energy. Adsorption rates increase with increasing incident energy until 5 eV is reached. After 5 eV, adsorption rates decrease as incident energy increases. At incident energies greater than 5 eV, adsorption rates increase with the number of graphene layers. At low incident energies (<1 eV), no isotopic effects on interactions are observed since the predominant interaction is derived from the force of π electrons. Between 1 eV and 50 eV, heavier isotopes exhibit higher adsorption rates and lower reflection rates than lighter isotopes, due to the greater momentum of heavier isotopes. Adsorption rates are consistently higher when the incident angle of the impacting atoms is smaller between 0.5 eV and 5 eV. At higher energies (>5 eV), larger incident angles lead to higher reflection and lower penetration rates. At high incident energies (>5 eV), crumpled graphene has higher adsorption and lower penetration rates than wrinkled or unwrinkled graphene. The results obtained in this research study will be used to develop novel nanomaterials that can be employed for tritium control.

• Journal of Korean Society of Water and Wastewater
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• v.19 no.4
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• pp.480-486
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• 2005

The main goals of this work are to investigate the effect of molecular weight distribution(MWD) and activated carbon adsorption capacity after conventional coagulation and enhanced coagulation. The ozonation was very effective to decompose the NOM to smaller size and to remove molecular smaller than 1,000. The concentration of DOC was reduced 0.25mg/L and 0.56mg/L by the conventional coagulation and the enhanced coagulation, respectively The conventional coagulation was not effective to remove NOM. However, the enhanced coagulation was effective to remove MW bigger than 10,000. The higher MW was shifted to smaller weight by ozonation in the raw water and the after conventional coagulation. After enhanced coagulation the MW had not changed significantly by ozonation. Also, it was observed that the ozone dosage did not have significant impact on MW shifting to smaller size. The adsorption capacity simulated by IAST comparing K values showed that the adsorption capacity was not impacted by ozone doses. There was very strong correlation between MW smaller than 10,000 and the mid- and strongly adsorbable fractions.

• Proceedings of the Korean Vacuum Society Conference
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• 2000.02a
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• pp.157-157
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• 2000

The adsorption processes of methyl chloride on Si(100)-2$\times$1 have been studied by low energy electron diffraction (LEED), Auger electron spectroscopy (AES) and semiempirical PM3 calculations. The dissociative adsorption of the methyl chloride on Si(100) takes place without breaking of the silicon dimer with high efficiency. For adsorption at the room temperature, the existence of a precursor state is confirmed by the behavior of the sticking probability depending on the coverage and temperature. From AES measurements, the determined activation barrier of adsorption ($\Delta$ Hads) is -28.4 kj/mol. This results indicate that the dissociative process is nonactivated. The optimized precursor state of CH3Cl on the Si(100)-2$\times$1 surface was determined by PM3 calculations based on a cluster model.

• Korean Journal of Fisheries and Aquatic Sciences
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• v.37 no.5
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• pp.359-365
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• 2004

To study the lipid adsorption characteristic of chitosans with different molecular weights and the degrees of deacetylation, in vitro test and near-infrared (NIR) spectroscopic analysis have been performed for the measurement of lipid adsorption characteristics of chitosan. The degrees of deacetylation in chitosans were $70{\%},\;85{\%}\;and\;92{\%}$ at different deacetylation times (1 hr, 2 hrs, 3 hrs), respectively. The molecular weight of each chitosan was controlled by enzymatic hydrolysis, and then the molecular weight of the chitosan was 4 kDa. The bulk density, water holding capacity and fat binding capacity of each chitosan powder were $96.2-504.0{\%},\;374.4-1217.9{\%},\;and\;307.0-659.3{\%}$, respectively. The higher molecular weight of chitosan was exhibited the lower bulk density and the higher water and fat binding capacities. Bindinf capacities of chitosan powders to bile salts, cholesterol and linoleic acid were $41.2-63.3{\%},\;40.8-67.4{\%},\;42.6-72.6{\%}$, respectively. In NIR spectrum of lipid adsorbed chitosan the occurrence static eletronical binding between chitosan and lipid was identified by NIR spectrum peak induced from combination of carboxylic group in lipid and amino group in chitosan. In conclusion, the higher degree of deacetylation and molecular weight of chitosan showed the higher lipid binding capacity and the lipid adsorption of chitosan were occurred by combination of carboxylic group in lipids and amino group in chitosan.

• Journal of Korean Society of Water and Wastewater
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• v.14 no.1
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• pp.54-61
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• 2000

Recently, our circumstances are threatened by an accident that leakage of under ground storage tank and illegal dumping of synthetic organic compounds at chemical plants and many treatment methods, Activated carbon adsorption, Ozonization, Membrane filtration and Photocatalystic oxidation, are developed to remove such a synthetic organic compounds. And it has reported that Activated carbon adsorption have a great removal efficiency to nondegradable matters and organic compounds which have a high molecular weight. Comparing with other adsorbents, Activated carbon adsorption have a worse efficiency when ad desorption speed is low. Thus improved type of adsorbents was invented and one of those is Activated Carbon Filter. The purpose of this study was getting information about adsorption characteristic phenol which can be applied Activated Carbon Fiber and Granular Activated Carbon. In detail, With comparing removal characteristics of phenol in the presence Humic Acid using Activated Carbon Fiber(ACF) and Granular Activated. Carbon(GAC), it is to certify an effective application of Activated Carbon Fiber. At the range of this study, Batch test, Isotherm adsorption test and Factorial analysis, following conclusion were obtained from the results of this study. Batch test was carried to know time of adsorption equilibrium. In this study about time of adsorption equilibrium by ACF was faster than GAC's, for developed micropore of ACF. From the result of phenol adsorption test, High removal rate of adsorption is shown at pH 5. The result of lsotherm adsorption test, it has represented that the Freundlich's isotherm is most suitable one in others, that a ACF's adsorption capacity is more excellent than GAC's. Adsorption of phenol exiting humic acid is decreased getting raised humic acid concentration. Since ACF's micropore is developed at this time, an effect of high molecular humic acid is lower. Factorial analysis was carried to know about Main effect which was injection dosage of adsorbent in the range of this study.