• Bulletin of the Korean Chemical Society
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• 제16권10호
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• pp.952-957
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• 1995

In order to ease the treatment of anisotropic potential when developing the variational RRKM theory, we applied Fano-Racah's recoupling theory to the multipole-multipole interaction, resulting in the great simplification of the anisotropic potentials. The treatment appears as a generalization of Keesom transformation in case of dipole-dipole interaction and provides us with great insights to the characteristics of tensorial interactions in the multipole-multipole interaction system.

• Bulletin of the Korean Chemical Society
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• 제29권6호
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• pp.1131-1136
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• 2008

The electrical repulsive energy between two model cylinders was calculated by solving nonlinear Poission- Boltzmann (P-B) equation under Derjaguin approximation. Effects of the surface potential, Debye screening length, and configuration of cylinders on the repulsive interaction energy were examined. Due to the anisotropy of the shape of cylinder, the interaction repulsive energy showed dependence to the configuration of particles; cylinders aligned in end-to-end configuration showed largest repulsive energy and crossed particles had lowest interaction energy. The configuration effect is originated from the curvature effect of the interacting surfaces. The curved surfaces showed less repulsive energy than flat surfaces at the same interacting surface area. The configuration dependency of interaction energy agreed with the previous analytical solution obtained under the linearized P-B equation. The approach and results present in this report would be applicable in predicting colloidal behavior of cylindrical particles.

• Macromolecular Research
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• 제16권4호
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• pp.320-328
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• 2008

We established a thermodynamic framework of group contribution method based on modified double lattice (MDL) model. The proposed model included the long-range interaction contribution caused by the Coulomb electrostatic forces, the middle-range interaction contribution from the indirect effects of the charge interactions and the short-range interaction from modified double lattice model. The group contribution method explained the combinatorial energy contribution responsible for the revised Flory-Huggins entropy of mixing, the van der Waals energy contribution from dispersion, the polar force, and the specific energy contribution from hydrogen bonding. We showed the solvent activities of various polymer solution systems in comparison with theoretical predictions based on experimental data. The proposed model gave a very good agreement with the experimental data.

• 대한임상독성학회지
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• 제3권1호
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• pp.11-16
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• 2005

Chemical mixtures of components, each of which are present at less than guidance concentrations, may be hazardous due to additivity, interactions, or both. Toxicological interactions may increase the health hazard above what would be expected from an assessment of each component singly, or all components additively. So chemical mixture are a particular issue in public health. There are several approach to assess whether there are additivity or interaction in assessing toxicological effects, such as, components-based approach, physiologically-based pharmacokinetic /pharmacodynamic(PBPK/PD) models, hazard index method, and weight-of evidence method. If we consider interaction or additivity effects in assessing the health effects of chemcial mixtures, we can get more accurate information about toxicological effects and dose-response relationship in chemical mixtures.

• Bulletin of the Korean Chemical Society
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• 제34권1호
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• pp.231-236
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• 2013

Some cytotoxicity studies for the interpretation of the interaction between nanoparticles and cells are non-mechanistic and time-consuming. Therefore, non-biological screening methods, which are faster and simpler than in-vivo and in-vitro methods, are required as alternatives to current cytotoxicity tests. Here, we proposed a simple screening method for the analysis of the interaction between several AgNPs (bare-, citrate-, and polyvinylpyrrolidone-coating) and dye-containing vesicles acting as a biomimetic cell-membrane. The interaction between AgNPs and vesicles could be evaluated readily by UV-vis spectra. Absorbance deviation in UV-vis spectra revealed a large attraction between neighboring particles and vesicles. This was confirmed by (Derjagin, Landau, Verwey, and Overbeek) theory and DMF (dark-field microscopy) analysis. This proposed method might be useful for analyzing the cytotoxicity of nanoparticles with cell-membranes instead of in vitro or in vivo cytotoxicity tests.

• Bulletin of the Korean Chemical Society
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• 제22권9호
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• pp.945-947
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• 2001

The He-Xe interaction potential has been determined using a direct inversion of the experimentally reduced-viscosity collision integrals obtained from the corresponding states correlation. The potential is in a good agreement with the previously determined potential. The potential predicts viscosity and diffusion coefficients and they are found to be in a good agreement with experiment.

• Korea-Australia Rheology Journal
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• 제16권3호
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• pp.135-140
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• 2004

Morphological and rheological properties of the poly(methyl methacrylate) (PMMA) and polystyrene (PS) blends were studied by scanning electron microscopy (SEM) and advanced rheometric expansion system (ARES). From the SEM results, the PMMA-PS blends showed dispersed morphology and the particle size of the dispersed phase was quite small (0.1~0.6 $\mu\textrm{m}$ compared with other immiscible polymer blends. Values of the interfacial tension of the PMMA-PS blend were obtained from the Choi-Schowalter and the Palierne emulsion models using the storage modulus of the PMMA and PS, and found to be 1.0 and 2.0 mN/m, respectively. The interfacial tension between the PMMA and PS was also calculated from the Flory-Huggins polymer-polymer interaction parameter ($\chi$) and found to be from 0.98 to 1.86 mN/m depending on the molecular weight and composition. Comparing the values of the interfacial tension from the Flory-Huggins polymer-polymer interaction parameter and the values measured by oscillatory rheometer, it is suggested that the interfacial tension of the PMMA-PS blend obtained from the polymer-polymer interaction parameter are in good agreement with the values obtained by rheological measurements.

• Bulletin of the Korean Chemical Society
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• 제30권2호
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• pp.479-481
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• 2009

• Bulletin of the Korean Chemical Society
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• 제30권7호
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• pp.1631-1633
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• 2009

• Bulletin of the Korean Chemical Society
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• 제31권10호
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• pp.2897-2902
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• 2010

Seven fully optimized geometries of 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) dimers have been obtained with density functional theory (DFT) method at the B3LYP/$6-311++G^{**}$ level. The intermolecular interaction energy was calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction energy of the dimers is $-23.69\;kJ{\cdot}mol^{-1}$. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomers to dimer with the temperature ranging from 200.0 K to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the hydrogen bonds dominantly contribute to the dimers, while the binding energies are not only determined by hydrogen bonding. The dimerization process can not occur spontaneously at given temperatures.