• Bulletin of the Korean Chemical Society
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• 제31권8호
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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.

• 대한화학회지
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• 제34권3호
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• pp.267-279
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• 1990

Amberlite XAD-2 및 XAD-7 수지에 대한 페놀과 그 할로겐 일치환체들에 대한 흡착성을 분포계수를 측정하여 조사하였다. XAD 수지에 대한 페놀의 흡착은 Langmuir 등온흡착으로 설명될 수 있었으며, 이 때의 흡착은 분자의 크기에 따르는, 즉 분산상호작용에 기인하는 전형적인 물리흡착임을 알았다. 고분자 합성수지에 대한 페놀류의 흡착에너지는 Lennard-Jones potential로 계산하였다. 이 때 고분자 수지의 반지름은 수지의 최소기본단위의 van der Waals 부피로부터 계산하였으며 페놀류의 분자 반지름도 같은 방법으로 구하였다. 페놀유도체들의 흡착성은 각 수지에 대한 시료의 Stacking factor (F)-고분자 수지와 페놀류사이의 van der Waals 부피로부터 구한 평형거리의 보정인자-로부터 흡착에너지를 구하고 뱃치법으로 측정한 흡착엔탈피값과 비교함으로써 설명할 수 있었다. 각 수지에 대한 페놀이온의 흡착엔탈피는 쌍극자 작용력이나 하전-쌍극자 상호작용보다 분산상호작용이 주 요인인 것으로 나타났다.

• Corrosion Science and Technology
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• 제21권1호
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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.

• 산업기술연구
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• 제28권B호
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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.

• 한국진공학회:학술대회논문집
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• 한국진공학회 1999년도 제17회 학술발표회 논문개요집
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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.

• 한국대기환경학회지
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• 제9권1호
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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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• 제17권3호
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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.

• 한국콘크리트학회:학술대회논문집
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• 한국콘크리트학회 2006년도 춘계 학술발표회 논문집(II)
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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.

• 한국막학회:학술대회논문집
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• 한국막학회 2004년도 Proceedings of the second conference of aseanian membrane society
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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.

• 대한환경공학회지
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• 제39권6호
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• pp.325-331
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• 2017

Monoethanolamine (MEA)으로 함침한 ZSM5와 Molecular Sieve 13X (MS13X)에 대한 이산화탄소 흡착실험을 실시하였다. 이산화탄소 흡착효율은 U자관 컬럼 반응기를 사용하였으며 GC/TCD로 분석을 하였다. 흡착제별 흡착온도는 $30{\sim}80^{\circ}C$에서 흡착능을 평가하였다. 개질화된 흡착제의 표면특성을 알기 위해 BET분석, $N_2$ 흡 탈착, XRD, FT-IR분석을 실시하였다. 표면분석결과 함침된 아민은 흡착제 내 결정의 형성에 영향을 주지 않으며 아민으로 함침된 MS13X의 BET표면적은 $718.335m^2/g$에 $19.945m^2/g$으로 감소하였다. 이 결과는 MS13X의 기공부피에 아민 분자가 채워짐으로써 질소흡착을 제한하는 것으로 보인다. MS13X-MEA는 ZSM5-MEA비해 이산화탄소 흡착능의 개선효과가 있었으며 이는 물리적 흡착과 화학적 흡착에 의한 것으로 사료된다. 또한 MS13X-MEA의 이산화탄소 흡착능은 MS13X에 비해 $60{\sim}80^{\circ}C$의 온도에서도 증가됨을 보여 주었다.