• Applied Chemistry for Engineering
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• v.7 no.2
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• pp.334-340
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• 1996

Carbon adsorbents, having the properties of molecular sieve, were prepared based on coat materials. A couple of modifiers were used to prepare carbon molecular sieve. The effects of modifier concentrations on the characteristics of carbon molecular sieve were investigated. In order to verify the characteristics of carbon molecular sieve, the adsorption rates of oxygen and nitrogen gases on the carbon molecular sieve were measured using Cahn microbalance(model # : D-200). The experimental data were fitted to an adsorption rate equation and gas diffusivities were calculated. The effects of modifier molecular weight and concentration on the characteristics of carbon molecular sieve were shown.

• Polymer(Korea)
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• v.30 no.4
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• pp.291-297
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• 2006

In this study, adsorption properties of oxidized NO by plasma using aminated polyolefin-g-GMA hybrid anion exchange fibers were investigated. The maximum conversion of $NO_2$ by plasma was 49% at the conditions of 200 ppm NO, 10% $O_2$ and 30 L/min of flow rate. The adsorption content for N02 of hybrid anion exchange fibers increased with increasing the swelling ratio and the highest value was 1.5 g $H_2O/g$ IEF. The adsorption of $NO_2$ by hybrid anion exchange fibers were very fast until 10 min and reached its maximum value of 80% at 120 min. Ion exchange capacity of hybrid anion exchange fibers increased with increasing the swelling ratio and it showed the highest 0.6 mmol/g IEF values at L/D=5. The adsorption isotherm model for hybrid anion exchange fibers were closer to Freundlich than Langmuir adsorption isotherm model. It was shown that adsorption of the multi-molecular layer was dominant.

• Journal of the Korean Society of Tobacco Science
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• v.25 no.1
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• pp.59-69
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• 2003

The adsorption characteristics of H$_2$S, NH$_3$and $CH_3$SH on the graphite carbon have been investigated using Grand Canonical Monte Carlo(GCMC) method with universal force field (UFF) and dreiding force field. Most of the activated carbons used in vapor phase adsorption have the micropore of 6$\AA$ to 20$\AA$ and the specific surface area of ca. 1000 m$^2$/g, as the result of $N_2$ adsorption by BET method. For the more efficient comparison, the activated carbons have been manipulated with different pore sizes. The adsorption characteristics of H$_2$S, NH$_3$and $CH_3$SH have been considered at various temperatures and pressures. The adsorption amount using Dreiding force field is predicted to be lower than that using UFF. As the temperature is going to high, the adsorption amount of adsorbates is decreased due to their vaporization. Considering the pore size effect, the adsorption characteristic depends on the adsorbate size, polarity and interaction between adsorbates, etc. At all cases employed in this study, NH$_3$ is barely adsorbed and $CH_3$SH is preferentially adsorbed on the graphite carbon. Our theoretical result is qualitatively good agreement with the experimental observation. However, there are some quantitative discrepancies depending on the functional groups and pore size distribution on the real activated carbons used in experiment.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.08a
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• pp.148.2-148.2
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• 2013

We prepared hydrophobic PDMS-coated porous silica as pre-concentration adsorbent for chemical warfare agents (CWAs). Since CWAs can be harmful to human even with a small amount, detecting low-concentration CWAs has been attracting attention in defense development. Porous silica is one of the promising candidates for CWAs pre-concentration adsorbent since it is thermally stable and its surface area is sufficiently high. A drawback of silica is that adsorption of CWAs can be significantly reduced due to competitive adsorption with water molecule in air since silica is quite hydrophilic. In order to solve this problem, hydrophobic polydimethylsiloxane (PDMS) thin film was deposited on silica. Adsorption and desorption of chemical warfare agent (CWA) simulants (Dimethylmethylphosphonate, DMMP and Dipropylene Glycol Methyl Ether, DPGEM) on bare and PDMS-coated silica were studied using temperature programed desorption (TPD) with and without co-exposing of water vapor. Without exposure of water vapor, desorbed amount of DMMP from PDMS-coated silica was twice larger than that from bare silica. When the samples were exposed to DMMP and water vapor at the same time, no DMMP was desorbed from bare silica due to competitive adsorption with water. On the other hand, desorbed DMMP was detected from PDMS-coated silica with reduced amount compared to that from the sample without water vapor exposure. Adsorption and desorption of DPGME with and without water vapor exposing was also investigated. In case of bare silica, all the adsorbed DPGME was decomposed during the heating process whereas molecular DPGME was observed on PDMS-coated silica. In summary, we showed that hydrophobic PDMS-coating can enhance the adsorption selectivity toward DMMP under humid condition and PDMS-coating also can have positive effect on molecular desorption of DPGME. Therefore we propose PDMS-coated silica could be an adequate adsorbent for CWAs pre-concentration under practical condition.

• Clean Technology
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• v.24 no.4
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• pp.348-356
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• 2018

The adsorption equilibria of oxygen, nitrogen and argon on carbonaceous adsorbent with slit-shaped and randomly etched graphite (REG) pores were calculated by molecular simulation method. Reliable models of adsorbents and adsorbates for adsorption equilibria are important for the correct design of industrial adsorptive separation processes. At the smallest physical pore of $5.6{\AA}$, only oxygen molecules were accommodated at the center of the slit-shaped pore, and from $5.9{\AA}$ nitrogen and argon molecules could be accommodated in the pores. Slit pores showed higher adsorption capacity compared with REG pores with same averaged reenterance pore size due to dead volume and inaccessible volume in defected pores. And it was shown the adsorption capacities of oxygen and argon was same in larger pore size. From calculated adsorption isotherms at 298 K it showed that the adsorption capacity ratio of oxygen to nitrogen is increased as pressure is increased.

• 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 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.

• Journal of Korean Society of Environmental Engineers
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• v.27 no.6
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• pp.614-619
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• 2005

The activated carbon fibers of different surface area and pore structures were modified by carbon deposition from the pyrolysis of benzene, in an attempt to obtain carbon molecular sieves of high adsorption capacity and selectivity for the separation of $CO_2/CH_4$ gas mixtures. The ACFs molecular sieves prepared from different temperature and time were tested by the static adsorption of $CO_2$ and $CH_4$ gas, and their pore structures were characterized by the $N_2$ adsorption isotherms. We are able to prepare ACF molecular sieve with good selectivity for $CO_2/CH_4$ separation and showing acceptable adsorption capacities from the change of porosity by carbon deposition of pyrolyzed benzene.

• Bulletin of the Korean Chemical Society
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• v.35 no.3
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• pp.875-880
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• 2014

Adsorption of 4,4'-bis(mercaptomethyl)biphenyl (44BMBP) on silver nanoparticles has been investigated by surface-enhanced Raman scattering (SERS) spectroscopy. In addition, the Raman spectra of 44BMBP in solid state and in basic condition have been obtained for comparative study to elicit the characteristics of adsorption. The observed Raman and SERS spectra were analyzed comparing with the normal modes and vibrational frequencies from density functional theory (DFT) calculations performed for the feasible structures of 44BMBP molecule. On the basis of excellent agreement between the calculated and the experimental results, the molecule is found to have both the cis- and trans-forms for the mercaptomethyl groups in the solid state as well as in the basic condition. In contrast, the molecule is found to be chemisorbed on the silver surface by forming two Ag-S linkages only in the cis-form but not in the trans-form due to the steric interruption, which indicates the parallel orientation of molecules on the surface. Particularly, the spectral features in the SERS spectra such as the absence of the C-H stretching band and enhancement for the out-of-plane skeletal modes are confirmatory for the parallel geometry through ${\pi}$ interaction between the phenyl rings and the metal surface, based on the electromagnetic surface selection rule.

• Clean Technology
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• v.9 no.4
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• pp.179-187
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• 2003

The technology of fluidized bed to use dry sorbent can be new technology that reduce the operating cost and make efficient operation. Therefore, this study investigated $CO_2$ control by dry sorbents with operating variables in a fluidized bed, compared with fixed bed for $CO_2$ adsorption capacity and pressure drop, and presented the $CO_2$ adsorption capacity of activated carbon, molecular sieve 5A, molecular sieve 13X, and activated alumina. As the results of this study, the basic data could be achieved for operation of fluidized bed process, and fluidized bed process presented relatively high $CO_2$ adsorption capacity and low pressure drop with the increase of gas velocity. In addition, molecular sieve 5A showed 1.1~3.0-fold later breakthrough point and 1.1~2.7-fold higher adsorption capacity than the other dry sorbents.