• Korean Chemical Engineering Research
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• v.48 no.6
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• pp.768-775
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• 2010

Adsorption dynamics of ethane/ethylene mixture gas and desorption dynamics during the displacement desorption with propane as a desorbent in the column filled with faujasite adsorbent were investigated experimentally and theoretically. The simulation that adopted heat and mass balance and an ideal adsorbed solution theory (IAST) for the multicomponent adsorption equilibrium well predicted the experimental breakthrough curves of the adsorption and desorption. At the adsorption breakthrough experiments, roll-ups of ethane increased as the adsorption pressure increased and the adsorption temperature decreased. During the displacement desorption with propane in the column saturated with ethane/ethylene mixture gas, almost 100% of ethylene was obtained for a certain time interval. The adsorption strength of the desorbent greatly affected the adsorption and re-adsorption dynamics of ethylene. The re-adsorption capacity for ethylene has been greatly reduced when iso-propane, which is stronger desorbent than propane, was used as desorbent. It was found from the simulation that the performance of the displacement desorption process would be superior when the ratio of ${(q_s{\times}b)}_{C_2H_4}/{(q_s{\times}b)}_{C_3H_s}$ was 0.83, that is, the adsorption strengths of ethylene and the desorbent were similar.

• Korean Chemical Engineering Research
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• v.46 no.6
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• pp.1087-1094
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• 2008

This article presents a multi-scale simulation approach starting from the molecular level for the adsorption process development, specifically, in n-hexane adsorption on activated carbon. A grand canonical Monte-Carlo(GCMC) method is used for the prediction of adsorption isotherms of n-hexane on activated carbon at the molecular level. Geometric effects and hydrodynamic properties of the adsorption column are examined by means of the two dimensional CFD(computational fluid dynamics) simulation. The adsorption isotherms from the molecular simulation and the axial diffusivity from the CFD simulation are exploited for the process simulation where the elution curve of n-hexane is obtained. For the first moment(mean residence time) of the pulse-response with respect to temperature and flowrate, the process simulation results obtained from this three-steps multiscale simulation approach show a good agreement with experimental data within 20% of maximum difference. The multi-scale simulation approach addressed in this study will be useful to accelerate the adsorption process development, while reducing the number of experiments required.

• 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.

• 한국신재생에너지학회:학술대회논문집
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• 2006.06a
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• pp.9-12
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• 2006

We performed molecular dynamics simulations on the conventional MOF, IRMOF-14 and the catenated MOF with two MOF chains, IRMOF13, to find out rational design and synthetic strategies toward efficient hydrogen storage materials. The molecular dynamics calculations were done using Universal force fields and the analysis of result was performed during the NVE dynamics after preliminary NVT dynamics at 77K. The results showed the density of adsorbed hydrogen molecules was increased in the various pores created by catenation of MOFs while the large amount of volume in conventional MOF was not effectively utilized to store hydrogen. Those calculation results commonly showed the proper control of pore si Be for hydrogen storage into MOF by catenation would be one of the efficient ways to increase hydrogen capacity of MOFs.

• 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.

• Journal of Sensor Science and Technology
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• v.22 no.3
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• pp.181-184
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• 2013

Highly ordered porous materials having mesopores in the walls of macropores showed improved adsorption dynamics results for VOC molecules, especially bulky molecules. These meso/macroporous mataerials were synthesized by the dual templating method, and mesopore and macropore size were controlled by adjusting the templates for each pore size regime. In the case of adsorption and desorption of small VOC molecules (toluene), although meso/macroporous MCM-41 with smaller mesopore size showed improved results, meso/macroporous SBA-15 with larger mesopore size was not improved regardless of the existence of macropores, since there was no limitation of movement through the larger mesopore. However, the adsorption dynamics of bulky VOC molecules (p-xylene) over meso/macroporous SBA-15 were drastically improved by increasing the macropore size.

• Advances in environmental research
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• v.7 no.1
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• pp.29-37
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• 2018

A simple mathematical model for predicting fixed bed adsorption dynamics is described. The model is characterized by a linear adsorption isotherm and a linear driving force expression for mass transfer. Its analytic solution can be approximated with an algebraic equation in closed form which is easily evaluated by spreadsheet computation. To demonstrate one application of the fixed bed model, a previously published adsorption system is used as a case study in this work. The adsorption system examined here describes chromium breakthrough in a fixed bed adsorber packed with imidazole functionalized adsorbent particles and is characterized by a nonlinear adsorption isotherm. However, the equilibrium behavior of the fixed bed adsorber is in essence governed by a linear adsorption isotherm due to the use of a low influent chromium concentration. It is shown that chromium breakthrough is predicted reasonably well by the fixed bed model. The model's parameters can be easily extracted from independent batch experiments. The proposed modeling approach is very simple and rapid, and only Excel is used for computation.

• Journal of the Korean Vacuum Society
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• v.14 no.2
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• pp.97-102
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• 2005

NO adsorption can be used in synthesizing oxynitride thin films which have potential application in nanodevices. However, it is very difficult to understand the oxynitridation Process since too many factors are involved in it. In this paper, we present our first-principles molecular dynamics calculation of the NO molecule adsorption on the Si(001) surface as the initial stage of the oxynitridation process. The previous first-principles calculation has argued the NO molecule is dissociated with a very small activation barrier, 0.07eV, which acutally corresponds to 1.60eV considering thermodynamics. This is in clear contrast to the observation that NO is dissociated at temperatures as low as 20K From extensive searches of NO on the Si(001) surface, we have found the new dissociation processes that have the much lower activation energies, less than 0.01 eV. We also present the dissociation and penetration processes with the corresponding activation energies and discuss their experimental implications.

• Proceedings of the Korean Vacuum Society Conference
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• 2000.02a
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• pp.25-25
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• 2000

In this talk we discuss the dynamics of hydrogen on the Si(100)-2xl surface. At room temperature the sticking coefficient for molecular hydrogen on this surface is less than 10sup-12. However, hydrogen molecules desorbing from the surface do not have an excess of energy, suggesting at best a small barrier on the exit channel. These observations have led to speculation about the validity of detailed balance in this system. Here we show that this discrepancy can be explained by considering both the surface-molecule co-ordinate and that associated with the Si-Si dimer bond tiltangle. By preparing the surface dimers with a specific tiltangle we demonstrate that the barrier to adsorption is a function of this angle and that the sticking coefficient dramatically increase for certain angles. The adsorption-desopption dynamics can then be described in terms of a common potential energy hypersurface involving both of these co-ordinates. The implications of these observations are also discussed. The dynamics of adsorbed hydrogen atoms on the Si(100) surface is also described. Paired dangling bonds produced following recombinative hydrogen desorption are mobile at elevated temperatures. Pairs of dangling bonds are observed to dissociate, diffuse, and ultimately recombine. At sufficiently elevated temperatures dangling bond exchange reactions are observed. These data are analyzed in terms of an attractive zone and an effective binding interaction between dangling bonds. Insights that this provides into the nature of surface defects and the localized chemistry that occurs on this surface, are also discussed.

• Proceedings of the Korean Vacuum Society Conference
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• 2005.02a
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• pp.62-62
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• 2005