• 한국대기환경학회지
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• 제21권2호
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• pp.145-153
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• 2005

An electret fiber with a dipole charge distribution was used to capture charged ultrafine particles in this study. Brownian diffusion and Coulombic force are the dominant collection mechanisms in the electret filtration of charged ultrafine particles. The interaction between Brownian diffusion and Coulombic force for the deposition of ultrafine particles onto a dipolarly charged fiber is studied by solving the convective diffusion equation including Coulombic force as an external force, and the numerical results are compared with the experimental data. As a result, it is shown that there is a negative interaction between Brownian diffusion and Coulombic force, i.e., Coulombic capture efficiency is reduced with decreasing Pe. These results suggest that Brownian diffusion and Coulombic capture efficiency, $\eta$$_{CD}$ is not a simple sum of Brownian diffusion efficiency, $\eta$$_{D}$ and Coulombic capture efficiency, $\eta$$_{C}$.

• Bulletin of the Korean Chemical Society
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• 제24권11호
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• pp.1627-1631
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• 2003

Molecular modeling was performed to comprehend the chiral recognition of ${\alpha}$-methoxy-${\alpha}$-trifluoromethylphenylacetic acid (MTPA) enantiomers by cyclomaltoheptaose (${\beta}$-cyclodextrin,${\beta}$-CD) and 6-amino-6-deoxy-cyclomaltoheptaose (am-${\beta}$-CD). Monte Carlo (MC) docking coupled to constant temperature molecular dynamics (MD) simulations was applied to the investigation for the ${\alpha}$-methoxy-${\alpha}$-trifluoromethylphenylacetic acid complexation with two different CDs in terms of the relative distribution of the interaction energies. The calculated results are finely correlated with the experimental observations in chiral recognition thermodynamics. Am-${\beta}$-CD as a host showed the superior enantio-discrimination ability to the native ${\beta}$-CD where the amino group of am-${\beta}$-CD was critically involved in enhancing the ability of chiral discrimination via the Coulombic interaction with MTPA.

• Bulletin of the Korean Chemical Society
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• 제34권2호
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• pp.453-459
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• 2013

In phtosynthetic light harvesting complexes, the electronic transition energies of chlorophylls are influenced by the Coulombic interaction with nearby molecules. Variation of the interactions caused by structural inhomogeneity in biological environment results in a distribution of disordered electronic transition energies of chlorophylls. In order to provide a practical guide to predict qualitative tendency of such distribution, we model four porphyrin derivatives including chlorophyll a molecule interacting with an external positive charge and calculate their transition energies using the time dependent density functional method. It is found that ${\pi}-{\pi}^*$ transition energies of the molecules are generally blue-shifted by the charge because this stabilizes occupied molecular orbitals to a greater extent than unoccupied ones. Furthermore, new transitions in the visible region emerge as a result of the red-shift in energy of an unoccupied Mg orbital and it is suggested that light-induced electron transfer may occur from the tetrapyrrole ring to the central magnesium when the molecules are interacting with a positive charge.

• Bulletin of the Korean Chemical Society
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• 제35권5호
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• pp.1523-1528
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• 2014

Silicon quantum dots (Si QDs) were synthesized by etching silicon nanopowder with aqueous hydrofluoric acid (HF) and nitric acid ($HNO_3$). Then, the hydride-terminated Si QDs (H-Si QDs) were functionalized by 1- octadecene (ODE). By only controlling the etching time, the maximum luminescence peak of octadecylterminated Si QDs (ODE-Si QDs) was tuned from 404 nm to 507 nm. The average optical gap was increased from 2.60 eV (ODE-Si QDs-5 min) for 5 min of etching to 3.20 eV (ODE-Si QDs-15 min) for 15 min of etching, and to 3.40 eV (ODE-Si QDs-30 min) for 30 min of etching. The electron affinities (EA), ionization potentials (IP), and quasi-particle gap (${\varepsilon}^{qp}_{gap}$) of the Si QDs were determined by cyclic voltammetry (CV). The quasi-particle gaps obtained from the CV were in good agreement with the average optical gap values from UV-vis absorption. In the case of the ODE-Si QDs-30 min sample, the difference between the quasi-particle gap and the average optical gap gives the electron-hole Coulombic interaction energy. The additional electronic levels of the ODE-Si QDs-30 min and ODE-Si QDs-15 min samples determined by the CV results are interpreted to have originated from the Si=O bond terminating Si QD.