• Economic and Environmental Geology
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• v.56 no.2
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• pp.125-138
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• 2023

Most of previous cesium (Cs) sorbents have limitations on the treatment in the large-scale water system having low Cs concentration and high ion strength. In this study, the new Cs sorbent that is eco-friendly and has a high Cs removal efficiency was developed by improving the coal mine drainage treated sludge (hereafter 'CMDS') with the addition of Na and S. The sludge produced through the treatment process for the mine drainage originating from the abandoned coal mine was used as the primary material for developing the new Cs sorbent because of its high Ca and Fe contents. The CMDS was improved by adding Na and S during the heat treatment process (hereafter 'Na-S-CMDS' for the developed sorbent in this study). Laboratory experiments and the sorption model studies were performed to evaluate the Cs sorption capacity and to understand the Cs sorption mechanisms of the Na-S-CMDS. The physicochemical and mineralogical properties of the Na-S-CMDS were also investigated through various analyses, such as XRF, XRD, SEM/EDS, XPS, etc. From results of batch sorption experiments, the Na-S-CMDS showed the fast sorption rate (in equilibrium within few hours) and the very high Cs removal efficiency (> 90.0%) even at the low Cs concentration in solution (< 0.5 mg/L). The experimental results were well fitted to the Langmuir isotherm model, suggesting the mostly monolayer coverage sorption of the Cs on the Na-S-CMDS. The Cs sorption kinetic model studies supported that the Cs sorption tendency of the Na-S-CMDS was similar to the pseudo-second-order model curve and more complicated chemical sorption process could occur rather than the simple physical adsorption. Results of XRF and XRD analyses for the Na-S-CMDS after the Cs sorption showed that the Na content clearly decreased in the Na-S-CMDS and the erdite (NaFeS₂·2(H₂O)) was disappeared, suggesting that the active ion exchange between Na⁺ and Cs⁺ occurred on the Na-S-CMDS during the Cs sorption process. From results of the XPS analysis, the strong interaction between Cs and S in Na-S-CMDS was investigated and the high Cs sorption capacity was resulted from the binding between Cs and S (or S-complex). Results from this study supported that the Na-S-CMDS has an outstanding potential to remove the Cs from radioactive contaminated water systems such as seawater and groundwater, which have high ion strength but low Cs concentration.

• Journal of Korean Society of Environmental Engineers
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• v.34 no.4
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• pp.260-269
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• 2012

The aim of this study is to evaluate the applicability of adsorption models for understanding the thermodynamic properties of adsorption process. For this study, the adsorption isotherm data of $NO_3$-N ion onto a commercial anion exchange resin obtained at various experimental conditions, i.e. different initial concentrations of adsorbate, different dosages of adsorbent, and different temperatures, were used in calculating the thermodynamic parameters and the adsorption energy of adsorption process. The Gibbs free energy change (${\Delta}G^0$) of adsorption process could be calculated using the Langmuir constant $b_M$ as well as the Sips constant, even though the results were significantly dependant on the experimental conditions. The thermodynamic parameters such as standard enthalpy change (${\Delta}H^0$), standard entropy change (${\Delta}S^0$) and ${\Delta}G^0$ could be calculated by using the experimental data obtained at different temperatures, if the adsorption data well fitted to the Langmuir isotherm model and the plot of ln b versus 1/T gives a straight line. As an alternative, the empirical equilibrium constant(K) defined as $q_e/C_e$ could be used for evaluating the thermodynamic parameters instead of the Langmuir constant. The results from the applications of D-R model and Temkin model to evaluate the adsorption energy suggest that the D-R model is better than Temkin model for describing the experimental data, and the availability of Temkin model is highly limited by the experimental conditions. Although adsorption energies determined using D-R model show significantly different values depending on the experimental conditions, they were sufficient to show that the adsorption of $NO_3$-N onto anion exchange resin is an endothermic process and an ion-exchange process.

• Journal of the Mineralogical Society of Korea
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• v.29 no.4
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• pp.209-220
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• 2016

Clay minerals are a major player to determine geochemical cycles of trace metals and carbon in the critical zone which covers the atmosphere down to groundwater aquifers. Molecular dynamics (MD) simulations can examine the Earth materials at an atomic level and, therefore, provide detailed fundamental-level insights related to physicochemical properties of clay minerals. In the current study, we have applied classical MD simulations with clayFF force field to dioctahedral clay minerals (i.e., gibbsite, kaolinite, and pyrophyllite) to analyze and compare structural parameters (lattice parameter, atomic pair distance) with experiments. We further calculated vibrational power spectra for the hydroxyls of the minerals by using the MD simulations results. The MD simulations predicted lattice parameters and interatomic distances respectively deviated less than 0.1~3.7% and 5% from the experimental results. The stretching vibrational wavenumber of the hydroxyl groups were calculated $200-300cm^{-1}$ higher than experiment. However, the trends in the frequencies among different surface hydroxyl groups of each mineral was consistent with experimental results. The angle formed by the surface hydroxyl group with the (001) plane and hydrogen bond distances of the surface hydroxyls were consistent with experimental result trends. The inner hydroxyls, however, showed results somewhat deviated from reported data in the literature. These results indicate that molecular dynamics simulations with clayFF can be a useful method in elucidating the roles of surface hydroxyl groups in the adsorption of metal ions to clay minerals.

• Applied Chemistry for Engineering
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• v.34 no.2
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• pp.153-160
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• 2023

In this study, biochar was produced from biomass waste, and its methylene blue adsorption capacity was evaluated. The major components of the biomass were cellulose, hemicellulose, and lignin. Ash content was high in waste wood. Carbonization yield decreased as carbonization temperature increased, as did hydrogen and oxygen content, but carbon content increased. Increased carbonization temperature also increased the specific surface area and micropores of biochar. At 600 ℃, biochar had the highest specific surface area (216.15~301.80 m² /g). As a result of methylene blue adsorption on biochar carbonized at 600 ℃, oak, waste wood, and pruned apple tree branches fit the Freundlich model, while pruned peach tree branches fit the Langmuir model. In the adsorption kinetics of methylene blue on biochar, oak and pruned peach tree branches fit a pseudo-first-order model, while waste wood and pruned apple tree branches fit a pseudo-second-order model.

• The Journal of Engineering Geology
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• v.33 no.4
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• pp.701-716
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• 2023

Microplastics (<5 mm diameter) in aquatic environments adsorb heavy metals, potentially exposing humans to their toxic effects via food chains. We investigated factors influencing the adsorption of heavy metals on microplastics in aquatic environments, examining their adsorption processes and mechanisms. Adsorption characteristics vary with polymer type, crystallinity, particle size, and environmental conditions (pH, temperature, weathering), and the adsorption capacity for heavy metals increases with weathering and reduction in polymer particle size. However, correlations between environment temperature, polymer crystallinity, and adsorption capacity for heavy metals could not be confirmed. The adsorption behavior of heavy metals can be explained in terms of physicochemical adsorption processes and evaluated through adsorption kinetics and isothermal studies, with multiple mechanisms usually being involved. An understanding of the adsorption of heavy metals by microplastics should aid evaluation of the potential risks of microplastics in aquatic environments.

• Land and Housing Review
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• v.15 no.1
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• pp.167-177
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• 2024

This study aimed to assess the efficacy of an adsorption process in removing organic matter and micropollutant residuals. After a full-scale water circulation system, the adsorption process was considered a post-treatment step. The system, treating anthropogenically impacted surface waters, comprises a hydro-cyclone, coagulation, flocculation, and dissolved air flotation unit. While the system generally maintained stable and satisfactory effluent quality standards over months, it did not meet the highest standard for organic matter (as determined by chemical oxygen demands). Adsorption experiments utilized two granular activated carbon types, GAC 830 and GCN 830, derived from coal and coconut-shell feedstocks, respectively. The assessment encompassed organic materials along with two notable micropollutants: acetaminophen (APAP) and acid orange 7 (AO7). Adsorption kinetics and isotherm experiments were conducted to determine adsorption rates and maximum adsorption amounts. The quantitative findings derived from pseudo-second-order kinetics and Langmuir isotherm models suggest the effectiveness of the adsorption process. The findings of this study propose the potential of employing the adsorption process as a post-treatment to enhance the treatment of contaminants that are not satisfactorily treated by conventional water circulation systems. This enhancement is crucial for ensuring the sustainability of urban water cycles.

• Journal of the Korean Chemical Society
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• v.64 no.6
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• pp.345-349
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• 2020

In the self-assembled monolayer (SAM) of alkanethiol formed on a gold surface, some molecules fail to chemisorb with their terminal alkyl groups physisorbed. The previous molecular dynamics (MD) simulation showed that these defects can be cured by thermal annealing. Herein, we present a simple Ising model of alkanethiol. The Monte Carlo simulation based on the present model reproduced the essential features of the annealing of SAM observed in the MD simulation.

• Economic and Environmental Geology
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• v.56 no.5
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• pp.603-618
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• 2023

This study focused on evaluating the suitability of the WRK (waste repository Korea) bentonite as a buffer material in the SNF (spent nuclear fuel) repository. The U (uranium) adsorption/desorption characteristics and the adsorption mechanisms of the WRK bentonite were presented through various analyses, adsorption/desorption experiments, and kinetic adsorption modeling at various pH conditions. Mineralogical and structural analyses supported that the major mineral of the WRK bentonite is the Ca-montmorillonite having the great possibility for the U adsorption. From results of the U adsorption/desorption experiments (intial U concentration: 1 mg/L) for the WRK bentonite, despite the low ratio of the WRK bentonite/U (2 g/L), high U adsorption efficiency (>74%) and low U desorption rate (<14%) were acquired at pH 5, 6, 10, and 11 in solution, supporting that the WRK bentonite can be used as the buffer material preventing the U migration in the SNF repository. Relatively low U adsorption efficiency (<45%) for the WRK bentonite was acquired at pH 3 and 7 because the U exists as various species in solution depending on pH and thus its U adsorption mechanisms are different due to the U speciation. Based on experimental results and previous studies, the main U adsorption mechanisms of the WRK bentonite were understood in viewpoint of the chemical adsorption. At the acid conditions (＜pH 3), the U is apt to adsorb as forms of UO₂²⁺, mainly due to the ionic bond with Si-O or Al-O(OH) present on the WRK bentonite rather than the ion exchange with Ca²⁺ among layers of the WRK bentonite, showing the relatively low U adsorption efficiency. At the alkaline conditions (>pH 7), the U could be adsorbed in the form of anionic U-hydroxy complexes (UO₂(OH)₃^-, UO₂(OH)₄^2-, (UO₂)₃(OH)₇^-, etc.), mainly by bonding with oxygen (O^-) from Si-O or Al-O(OH) on the WRK bentonite or by co-precipitation in the form of hydroxide, showing the high U adsorption. At pH 7, the relatively low U adsorption efficiency (42%) was acquired in this study and it was due to the existence of the U-carbonates in solution, having relatively high solubility than other U species. The U adsorption efficiency of the WRK bentonite can be increased by maintaining a neutral or highly alkaline condition because of the formation of U-hydroxyl complexes rather than the uranyl ion (UO₂²⁺) in solution,and by restraining the formation of U-carbonate complexes in solution.

• Journal of Korea Soil Environment Society
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• v.4 no.1
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• pp.97-108
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• 1999

Reduction 2, 4, 6-trinitrotoluene by zero valent iron was studied in a batch reactor under anoxic conditions. Results showed that the removal of trinitrotoluene (TNT)followed a pseudo-first order reaction and the rate was linearly dependent on the available reactive surfau area of the zero valent iron surface area, resulting a rate constant of 0.0981min$^{1}m$$^{-2}m$. High concentrations of the final product, presumably triaminotoluene which needs to be treated by other means, accumulated in the solution. However , little amount of TAT was extracted from the metal surface by using acetonitrile or phosphate buffered water (pH 7.0). Other common major intermediate in biological TNT degradation, a group of aminodinitrotoluenes, was not detected in the solution. Therefore, it is postulated that the reduction of nitro group by $Fe^0$ occurs simultaneously in all three positions and a TNT reduction model by zero valent iron was suggested.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.25 no.4
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• pp.315-321
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• 2012

In this study, a sequential multiscale homogenization method to characterize the effective thermal conductivity of nano particulate polymer nanocomposites is proposed through a molecular dynamics(MD) simulations and a finite element-based homogenization method. The thermal conductivity of the nanocomposites embedding different-sized nanoparticles at a fixed volume fraction of 5.8% are obtained from MD simulations. Due to the Kapitza thermal resistance, the thermal conductivity of the nanocomposites decreases as the size of the embedded nanoparticle decreases. In order to describe the nanoparticle size effect using the homogenization method with accuracy, the Kapitza interface in which the temperature discontinuity condition appears and the effective interphase zone formed by highly densified matrix polymer are modeled as independent phases that constitutes the nanocomposites microstructure, thus, the overall nanocomposites domain is modeled as a four-phase structure consists of the nanoparticle, Kapitza interface, effective interphase, and polymer matrix. The thermal conductivity of the effective interphase is inversely predicted from the thermal conductivity of the nanocomposites through the multiscale homogenization method, then, exponentially fitted to a function of the particle radius. Using the multiscale homogenization method, the thermal conductivities of the nanocomposites at various particle radii and volume fractions are obtained, and parametric studies are conducted to examine the effect of the effective interphase on the overall thermal conductivity of the nanocomposites.