• Transactions of the Korean hydrogen and new energy society
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• v.15 no.2
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• pp.108-118
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• 2004

To find out rational design and synthetic strategies toward efficient hydrogen storage materials, molecular modeling and quantum mechanical studies have been carried out on the MOFs(Metal-Organic Frameworks) having various organic linkers and nanocube frameworks. The calculation results about the free volume ratio, surface area, and electron density variation of the frameworks indicated that the capacity of the hydrogen storage of MOFs was largely dependent on the specific surface area and electron localization around benzene ring rather than the free volume of MOFs. The prediction of the modeling study could be supported by the hydrogen adsorption experiments using IRMOF-1 and -3, which showed more enhanced hydrogen storage capacities of IRMOF-3 compared with the IRMOF-1's at both experimental conditions, 77K, ∠ $H_2$ 1 atm and ambient temperature, ∠ $H_2$ 35 atm.

• Journal of Microbiology and Biotechnology
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• v.11 no.5
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• pp.781-787
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• 2001

The binding of heavy metals by a biosorbent with binary functional groups was mathematically modeled. An FT-IR spectrophotometer analysis was employed to determine the stoichiometry between the protons in the functional groups of alginic acid and lead ions as a model system. The results calculated using an equilibrium constant agreed well with the experimental results obtained under various operating conditions, such as pH and metal ion concentration. It was also shown that the overall adsorption phenomenon of alginic acid was mainly due to its carboxyl groups. The equilibrium constants for each functional group successfully predicted the lead adsorption of ${\alpha}$-cellulose. Furthermore, the biosorption model could predict the adsorption phenomena of two metal ions, lead ions and calcium ions, relatively.

• Transactions of the Korean hydrogen and new energy society
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• v.35 no.2
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• pp.115-120
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• 2024

In this study, the extent of water removal in the high-moisture coal was measured. The simplified adsorption model was developed to predict the extent of water removal. The water removal was observed to increase up to 25% at saturation condition of 25℃. The modeling work shows that adsorption contributes the water removal only by 3%, whereas other factors such as CO₂ solubility and wettability would be responsible for the water removal.

• Journal of Sensor Science and Technology
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• v.32 no.3
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• pp.147-153
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• 2023

Metal-organic frameworks (MOFs) of cobalt gallate were synthesized and deposited on gold electrodes using self-assembly monolayers (SAMs) and hydrothermal processing. These MOF films exhibit strong adsorption capabilities for gaseous particulates, and the use of SAMs allows the synthesis and deposition processes to be completed in a single step. When cobalt gallate is mixed with SAMs, a coordination bond is formed between the cobalt ion and the carboxylate or hydroxyl groups of the SAMs, particularly under hydrothermal conditions. Additionally, the quartz crystal microbalance (QCM) gas sensor accurately measures the number of particulates adsorbed on the MOF films in real-time. Thus, the QCM gas sensor is a valuable tool for quantitatively measuring gases, such as SO₂, NO₂, and CO₂. Furthermore, the QCM MOF film gas sensor was more effective for gas adsorption than the MOF particles alone and allowed the accurate modeling of gas adsorption. Moreover, the QCM MOF films accurately detect the adsorption-desorption mechanisms of SO₂ and NO₂, which exist as gaseous particulate matter, at specific gas concentrations.

• Membrane and Water Treatment
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• v.13 no.2
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• pp.73-83
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• 2022

In the present study, we compared the adsorption capacity of Pb (II) from contaminated water of used cardboard (UC) and a commercial powdered activated carbon (PAC), the latter has been characterized by different techniques, namely X-ray diffraction (XRD), scanning electron microscopy with energy dispersive spectroscopy (SEM/EDS), wavelength dispersion x-ray fluorescence (WDXRF), infrared spectroscopy (IR) and surface area B.E.T analyzer. The effect of various parameters, such as the pH, the contact time, the amount of adsorbent, and the temperature on the adsorption of Pb (II) on both materials was investigated. The Pb (II) adsorptions are perfectly described by a pseudo-second-order model, while the intraparticle diffusion is a decisive step after the first minutes of contact. The fit to the Langmuir and Redlich-Peterson models seems perfect for these adsorption reactions. (PAC) showed a greater affinity for Pb (II) compared to (UC) and the adsorption of Pb (II) ions is strongly pH-dependent, on the other hand, the increase in temperature doesn't have much influence on the two solids. This study showed that the capacity of (UC) to adsorb Pb (II) from an aqueous solution is greater than two-thirds of that of (PAC).

• Carbon letters
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• v.14 no.1
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• pp.14-21
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• 2013

Physically and chemically activated carbons (ACs) exhibited high adsorption capacities for organic and inorganic pollutants compared with other adsorbents due to their expanded surface areas and wide pore volume distribution. In this work, seven steam-ACs with different burn-off have been prepared from cotton stalks. The textural properties of these sorbents were determined using nitrogen adsorption at $-196^{\circ}C$. The chemistry of the surface of the present sorbents was characterized by determining the surface functional C-O groups using Fourier transform infrared spectroscopy, surface pH, $pH_{pzc}$, and Boehm's acid-base neutralization method. The textural properties and the morphology of the sorbent surface depend on the percentage of burn-off. The surface acidity and surface basicity are related to the burn-off percentage. A theoretical model was developed to find a mathematical expression that relates the % burn-off to ash content, surface area, and mean pore radius. Also, the chemistry of the carbon surface is related to the % burn-off. A mathematical expression was proposed where % burn-off was taken as an independent factor and the other variable as a dependent factor. This expression allows the choice of the value of % burn-off with required steam-AC properties.

• Journal of Korean Society on Water Environment
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• v.26 no.2
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• pp.332-342
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• 2010

A model has been developed to investigate in-river sediment and phosphorus dynamics. This advective-dispersive model is coupled with hydrodynamics and sediment transport submodels to simulate suspended sediment, total dissolved phosphorus, total phosphorus, and particulate phosphorus concentrations under unsteady flow conditions. It emphasizes sediment and phosphorus dynamics in unsteady flow conditions, in which the study differs from many previous solute transport studies, conducted in relatively steady flow conditions. The diffusion wave approaximation was employed for unsteady flow simulations. The first-order adsorption and linear adsorption isotherm model was used on the basis of the three-layered riverbed submodel with riverbed sediment exchange and erosion/deposition processes. Various numerical methods were tested to select a method that had minimal numerical dispersion under unsteady flow conditions. The responses of the model to the change of model parameter values were tested as well.

• Environmental Engineering Research
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• v.16 no.2
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• pp.55-60
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• 2011

The removal of hexavalent chromium from aqueous solutions onto modified holly sawdust was studied at varying initial hexavalent chromium concentrations, adsorbent doses, pHs and contact times. The removal of hexavalent chromium from aqueous solutions increased with increasing adsorbent dosage and contact time. The percentage of hexavalent chromium removed from the aqueous solutions decreased with increasing hexavalent chromium concentration and pH of the solution. The kinetics of the adsorption of hexavalent chromium onto modified holly sawdust was analyzed using pseudo first-order and pseudo second-order models. The pseudo second-order model described the kinetics of adsorption of hexavalent chromium. The Langmuir and Freundlich isotherm models were used for modeling of the adsorption equilibrium data. The Langmuir isotherm model well described the equilibrium data for the removal of hexavalent chromium by modified holly sawdust. The obtained maximum adsorption capacity was 18.86 mg/g at pH 7. The results showed that modified holly sawdust can be used as a low cost adsorbent for the treatment of aqueous solutions containing chromium.

• Geosystem Engineering
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• v.21 no.5
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• pp.273-281
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• 2018

In this study, the activated red mud was used as a new and appropriate adsorbent for the removal of ferrocyanide and ferricyanide from aqueous solution. Predicting the removal percentage and adsorption capacity of ferro-ferricyanide by activated red mud during the adsorption process is necessary which has been done by modeling and simulation. The artificial neural network (ANN) was used to develop new models for the predictions. A back propagation algorithm model was trained to develop a predictive model. The effective variables including pH, absorbent amount, absorbent type, ionic strength, stirring rate, time, adsorbate type, and adsorbate dosage were considered as inputs of the models. The correlation coefficient value ($R^2$) and root mean square error (RMSE) values of the testing data for the removal percentage and adsorption capacity using ANN models were 0.8560, 12.5667, 0.9329, and 10.8117, respectively. The results showed that the proposed ANN models can be used to predict the removal percentage and adsorption capacity of activated red mud for the removal of ferrocyanide and ferricyanide with reasonable error.

• Nuclear Engineering and Technology
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• v.54 no.6
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• pp.1991-2003
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• 2022

The problem of water contamination by long-living cesium and strontium radionuclides is an urgent environmental issue. The development of facile and efficient technologies based on nanostructured adsorbents is a perspective for selective radionuclides removal. In this regard, current work aimed to obtain the nanostructured magnetic zeolite composites with high adsorption performance to cesium and strontium ions. The optimal conditions of hydrothermal synthesis were established based on XRD, SEM-EDX, N₂ adsorption-desorption, VSM, and batch adsorption experiment data. The role of chemical composition, textural characteristics, and surface morphology was demonstrated. The monolayer ionexchange mechanism was proposed based on adsorption isotherm modeling. The highest Langmuir adsorption capacity of 229.6 and 105.1 mg/g towards cesium and strontium ions was reached for composite obtained at 90 ℃ hydrothermal treatment. It was shown that magnetic characteristics of zeolite composites allowing to separate spent adsorbents by a magnet from aqueous solutions.