• Bulletin of the Korean Chemical Society
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• v.31 no.8
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• pp.2219-2222
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• 2010

A density functional theory (DFT) study of $CO_2$ adsorption on barium oxide (BaO) adsorbents is conducted to understand the chemical activity of the oxygen site on the BaO (100) surface. This study evaluated the adsorption energies and geometries of a single $CO_2$ molecule and a pair of $CO_2$ molecules on the BaO (100) surface. A quantum calculation was performed to obtain information on the molecular structures and molecular reaction mechanisms; the results of the calculation indicated that $CO_2$ was adsorbed on BaO to form a stable surface carbonate with strong chemisorption. To study the interactive $CO_2$ adsorption on the BaO (100) surface, a pair of $CO_2$ molecules was bound to neighboring and distant oxygen sites. The interactive $CO_2$ adsorption on the BaO surface was found to slightly weaken the adsorption energy, owing to the interaction between $CO_2$ molecules.

• Journal of the Korean Chemical Society
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• v.34 no.3
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• pp.267-279
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• 1990

The adsorption mechanisms of phenols on XAD-2 and XAD-7 resins were studied by using the distribution coefficient(log Kd) measured in the optimum adsorption conditions. It was observed that the Langmuir adsorption isotherm, indicating a molecular size-dependent adsorption, was appropriate for characterizing the adsorption behaviors of phenols on XAD-2 and XAD-7 resins. The adsorption energies of phenols on XAD resins were calculated by Lennard-Jones potential equation. In the calculation of the adsorption energy, the molecular radii and dipole moments of the resins and phenols were calculated by their van der Waals volumes and Debye equation, respectively. The stacking factor (F) were determined from the radio of the equilibrium distance to the stacking distance of molecules. In order to explain the adsorption energy calculated from the stacking factor it was compared with the adsorption enthalpy for each of phenols which was experimentally determined by batch adsorption shake method. It was observed that the adsorption enthalpy of phenolate ions on the XAD resins was likely to be more seriously affected by dispersion interaction than by a dipole or a charge interaction.

• Corrosion Science and Technology
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• v.21 no.1
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• pp.21-31
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• 2022

Potentiodynamic polarization, EIS measurements, quantum chemical calculations, and molecular dynamic simulations were used to investigate the corrosion behavior of mild steel in 0.5 M aqueous hydrochloric acid medium in the presence or absence of nystatin drug. Potentiodynamic tests suggested that this molecule could act as a mixed inhibitor due to its adsorption on the mild steel surface. The objective of this study was to exploit theoretical calculations to gain a better understanding mechanism of inhibition. Calculating the adsorption behavior of the investigated molecule on Fe (1 1 0) surface was accomplished using Monte Carlo simulation. Molecules were also investigated using Density Functional Theory (DFT), specifically PBE functional, in order to identify the link between molecular structure and corrosion inhibition behavior of the compound under investigation. Adsorption energies between nystatin and iron were estimated more accurately by utilizing Molecular Mechanics calculation with Periodic Boundary Conditions (PBC). Estimated theoretical parameters significantly assisted our understanding of the corrosion inhibition mechanism exhibited by this molecule. They were found to be in accord with experimental results.

• Journal of Industrial Technology
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• v.28 no.B
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• pp.47-52
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• 2008

In this study, GAC adsorption, ozonation and $O_3/GAC$ hybrid processes were investigated for treatment of humic acid. The degradation characteristics and efficiencies of humic acid in each process were evaluated through pH variation, $UV_{254}$ decrease, DOC removal, change of molecular size distribution and by-products formation. DOC removal rate in $O_3/GAC$ hybrid process (80%) was higher than arithmetic sum of ozonation (38%) and GAC adsorption process (19%) by synergism. $UV_{254}$ decrease rate of humic acid was also the highest than any other processes when treated in $O_3/GAC$ hybrid process. Molecular size distribution was not significantly changed in the GAC adsorption process. Main distribution of molecular size of humic acid was converted from 3 k~30 kDa into 0.5 k~3 kDa in ozonation. But the most of large molecular sizes of humic acid converted into small molecules(smaller than 0.5 kDa) in $O_3/GAC$ hybrid process. Quantities of formaldehyde and glyoxal formed in $O_3/GAC$ hybrid process were less than the ones in ozonation.

• Proceedings of the Korean Vacuum Society Conference
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• 1999.07a
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• pp.180-180
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• 1999

The interaction of oxygen with a Ni(100) surface has been investigated using X-ray Photoelectron Spectroscopy (XPS) and Near-Edge X-ray Absorption Fine Structure (NEXAFS) technique. Below 200L oxygen exposure, molecular oxygen was dissociated to atomic oxygen. Increasing oxygen exposure, -1s binding energy shifted from 531.0 eV to 533.0 eV due to molecular adsorption. The presence of molecular oxygen species was confirmed by NEXAFS. Molecular oxygen adsorbed on Ni(100) was oriented perpendicular to the surface. Upon heating over 150K molecular adsorbed oxygen surface was also analyzed using NEEXFS.

• Journal of Korean Society for Atmospheric Environment
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• v.9 no.1
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• pp.101-106
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• 1993

In order to separate the Freon-12 and air mixture$(CF_2Cl_2/Air=0.1/99.9 vol.%)$ by pressure swing adsorption (PSA), the breakthrough curve was experimentally observed in a fixed bed adsorption column. A single adsorber was packed with various adsorbents such as, the activated carbon(S-AC, W-AC) and the molecular sieve(MS-5A, MS-13X). The order of appearance of breakthrough curve is MS-5A > MS-13X > W-AC > S-AC. The activated carbon was found to be more effective adsorbent for separating Freon-12 from the mixture than the molecular sieve was. From the experimental data obtained by the separation of Freon-12 gas out of the air stream in the steady-state PSA process cycle, whose size is the same one of column used for the breakthrough curve observation, it has been confirmed that Freon-rich gas could be obtained from the purge step of PSA and Freon-free air could be obtained from the adsorption step of PSA cycle.

• Tribology and Lubricants
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• v.17 no.3
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• pp.171-178
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• 2001

In order to elucidate the lubricating mechanism of polyolester base oils [POEs], the wear characteristics of 27 kinds of polyolester base oils including mixed POEs were investigated. Their wear results were discussed in terms of the effect of molecular structure on wear performance and compared with those of mineral oil. In addition, the adsorption ability of POEs to reduced iron and their hydrolysis rates were measured and the effect of their molecular structures on the adsorptivity and hydrolysis rate of POEs was discussed, respectively. Finally, the lubricating mechanism anlyzed from these results of wear characteristics, adsorptivity and hydrolysis rate was proposed. That is to say, POEs are firstly adsorbed to friction surface and decomposed by hydrolysis or thermal degradation. Fatty acids obtained by degradation of POEs form adsorption film on friction surface. The larger become cohesive ability among fatty acid molecules in the adsorption film, the better gets the wear performance of POEs.

• Proceedings of the Korea Concrete Institute Conference
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• 2006.05b
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• pp.77-80
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• 2006

Graft copolymerized polycarboxylate(PC)-type superplasticizers(PCs) which have carboxylic acid with $\pi$ bond among the molecular structure and polyethyleneglycol methyl ether methacrylate(PMEM) were synthesized by free radical reaction and investigated the chemical structure, polymerization condition, and physical and chemical properties. Also, the effects of PCs in the dispersion, adsorption and hydration of cement were evaluated. As the molecular weight of graft chain decreases, the adsorption amount on cement particles increased. It was advantageous for the flow to reduce molar ratio, the lower the side bone molecular weight, and increase the molar ratio, the larger the side bone molecular weight. The hydration reaction speed was highly delayed at day 1, due to increase in molar ratio and reduction in side bone molecular weight, but it was recovered in the days after.

• Proceedings of the Membrane Society of Korea Conference
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• 2004.05a
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• pp.33-38
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• 2004

Molecular modeling of gas permeation through zeolite membranes with/without intercrystalline region was carried out. Molecular dynamics (MD) and Monte Carlo (MC) simulations were performed to estimate the diffusion coefficient and adsorption parameters respectively, and our proposed combined method of molecular simulation techniques with a permeation theory (CMP) was used to estimate gas permeability. The calculated permeability of gases (Ar, He, Ne, $N_2$, $0_2$, $CH_4$) at 301 K for the single crystal membrane model was about one order of magnitude larger than the experiential values, although the dependence on the molecular weight of the permeating species agreed with experiments. On the other hand, the estimated permeability using the diffusivity and adsorption parameters of the intercrystalline region model was in good agreement with the experiments. The consistency between experiments and the estimated values means the importance of considering the intercrystalline region and the validity of CMP method to predict the performance of zeolite membranes.

• Journal of Korean Society of Environmental Engineers
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• v.39 no.6
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• pp.325-331
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• 2017

Adsorption experiments of carbon dioxide were performed on ZSM5 and Molecular Sieve 13X (MS13X) impregnated with Monoethanol Amine (MEA). Adsorption efficiency of $CO_2$ was investigated in a U type packed column with GC/TCD. The adsorption capacities of adsorbents are estimated in the temperature range of $30-80^{\circ}C$. The modified adsorbents was characterized by BET surface area, $N_2$ adsorption/desorption isotherms, X-ray diffraction and FT-IR. Surface analysis results showed that the impregnation method did not affect the crystallinity of any adsorbents. BET surface area of the MS13X impregnated amine decreased to $19.945m^2/g$ from $718.335m^2/g$. These reults showed that amine molecules were filled with the pore volume in MS13X, as a results restricting access of nitrogen into the pores. The MEA modified MS13X showed improvement in $CO_2$ adsorption capacity over the ZSM5 impregnated with MEA. The MS13X-MEA showed the highest adsorption capacity due to physical adsorption and chemical adsorption by amino-group content. This results also showed that adsorption capacity of MS13X-MEA increases with the temperature range of $60-80^{\circ}C$ compared with pristine MS13X.