• Journal of Korean Society of Environmental Engineers
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• v.22 no.4
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• pp.755-764
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• 2000

Fate and transport of hydrophobic organic contaminants can be influenced by naturally-existing humic substances and surfactants applied to wash polluted soils in the subsurface environment. The objective of this paper is to study the solubility enhancement of four PAHs (polycyclic aromatic hydrocarbon) and p,p'-DDT in humic acid and surfactant solutions. As the number of aromatic ring is increased, the extent of solubility enhancement of PAHs by humic acid increased. Although the hydrophobicity of p,p'-DDT was the largest among five organic compounds used, the extent of solubility enhancement of p,p'-DDT by humic acid was lower than that of pyrene. In case of anionic surfactants, the extent of the increased solubility of five organic compounds by SDS and SDDBS was increased linearly, but the extent of the increased solubility of p,p'-DDT by MADS-12 was lower than that of perylene.

• Journal of Integrative Natural Science
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• v.3 no.4
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• pp.226-230
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• 2010

Calculation of partial charge is important in chemistry. However, because there are many methods developed, it is of considerable interest to know how to calculate and apply properly to address various chemical problems. For basis set, usually double zeta quality is acceptable, and double zeta polarization function would be enough for most cases. To describe electronic state more accurately, Many electron configurations would be necessary to describe highly strained or anionic species. The NPA population introduced new concept about amide bonds, i.e., the planar geometry of nitrogen atom may not come from resonance, but from the lowering of p-orbital energy by electronegative carbonyl carbon atom. The issues for hypervalent atomic charges was also addressed by various charge derivation scheme. When the charge schemes were applied to organolithium compounds, the ionic nature of boding was revealed. This comes from the fact that previous Mulliken partial atomic charges overemphasized the covalent character, wihout much justification. The other partial charge derivation schemes such as NPA(natural population analysis), IPP (Integrated Projected Population) showed that much more ionic picture. ESP potential derived charges are generally believed to be suitable to describe intermolecular interactions, therefore they are used for molecular dynamics simulations and CoMFA (comparative molecular field analysis). The charge derivation schemes using multipole polarization was mainly applied to reproduce experimental infrared spectroscopy. In some reports these schemes are also suitable for intermecular electrostatic interactions. Charges derived from electron density gradient have shown the some bonds are not straight, but actually bent. The proper choice of charge-calculation method along with suitable level of theory and basis set are briefly discussed.

• Journal of the Korean Chemical Society
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• v.46 no.5
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• pp.407-411
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• 2002

A method to determine lead ion in aqueous media using an optical sensor loaded on a fluorescent optode membrane incoporating a metal ion-selective ionophore, a proton-selective chromoionophore and lipophilic anionic sites has been studied. The effects of pH and thickness of membrane on the fluorescence intensity were investigated. The effects of foreign ions such as $Na^+$, $K^+$, $Mn^{2+}$ and $Zn^{2+}$ on the determination of lead ion were also studied. The linear range in the calibration curve for the determination of lead ion was found to be 5.0${\times}10^-7$ to 5.0${\times}$$10^-3$M and the correlation coefficient in this range was -0.99107 under the optimal experimental conditions. The relative standard deviation of the blank signals was 3.0% and the detection limit of lead ion was 5.0${\times}$$10^-9$M.

• Journal of the Korean Chemical Society
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• v.37 no.10
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• pp.855-860
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• 1993

In the presence of SDS(sodium dodecyl sulfate), effect of $Ca^{2+}$on the interaction of NP-40EO[nonylphenol-(ethylene oxide)40] with iodine in aqueous solution were investigated by UV-visible spectrophotometer. In the presence of SDS, the intensity of interaction peaks were decreased and markedly increased by the addition of $Ca^{2+}$. Decrease of interaction peaks is caused by decrease of EO number to be interact with iodine per unit surface area of mixed micelle to the insertion of SDS and increase is attributed to the compactness of micelle in the presence of $Ca^{2+}$. These phenomena may be explained by the fact that the linear EO (ethylene oxide) chains, to be free in aqueous solution, could form a pseudo-crown ether structures of forming with $Ca^{2+}$ion.

• Bulletin of the Korean Chemical Society
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• v.33 no.11
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• pp.3601-3606
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• 2012

Structural properties of a small hexapeptide molecule modeled after metal-binding siderochrome immersed in a room-temperature ionic liquid (RTIL) are studied via molecular dynamics simulations. We consider two different RTILs, each of which is made up of the same cationic species, 1-butyl-3-methylimidazolium ($BMI^+$), but different anions, hexafluorophosphate ($PF_6{^-}$) and chloride ($Cl^-$). We investigate how anionic properties such as hydrophobicity/hydrophilicity or hydrogen bonding capability affect the stabilization of the peptide in RTILs. To examine the effect of peptide-RTIL electrostatic interactions on solvation, we also consider a hypothetical solvent $BMI^0Cl^0$, a non-ionic counter-part of $BMI^+Cl^-$. For reference, we investigate solvation structures in common polar solvents, water and dimethylsulfoxide (DMSO). Comparison of $BMI^+Cl^-$ and $BMI^0Cl^0$ shows that electrostatic interactions of the peptide and RTIL play a significant role in the conformational fluctuation of the peptide. For example, strong electrostatic interactions between the two favor an extended conformation of the peptide by reducing its structural fluctuations. The hydrophobicity/hydrophilicity of RTIL anions also exerts a notable influence; specifically, structural fluctuations of the peptide become reduced in more hydrophilic $BMI^+Cl^-$, compared with those in more hydrophobic $BMI^+PF_6{^-}$. This is ascribed to the good hydrogen-bond accepting power of chloride anions, which enables them to bind strongly to hydroxyl groups of the peptide and to stabilize its structure. Transport properties of the peptide are examined briefly. Translations of the peptide significantly slow down in highly viscous RTILs.

• Polymer(Korea)
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• v.37 no.5
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• pp.587-591
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• 2013

Poly(3,4-ethylenedioxythiophene) (PEDOT) has good properties such as high conductivity, optical transmittance, and chemical stability, while offering relatively weak physicochemical properties. The main purpose of this paper is the improvement of physicochemical properties such as solvent resistance and pencil hardness of PEDOT. Carboxyl groups in the anionic type waterborne polyurethane (WPU) chains can effectively crosslink each other in the presence of aziridine, resulting in physicochemically robust PEDOT/WPU organic-organic hybrid conductive thin films. The electrical conductivity, optical properties, and physicochemical properties of the hybrid conductive film were compared by varying the solid content and WPU portion in the coating precursor solution. From the results, the transparency and surface resistance of the hybrid film show a decreasing tendency with increasing solid content in the coating precursor. Moreover, solvent resistance and hardness were dramatically enhanced by hybridization of PEDOT and crosslinked WPU due to curing reactions between carboxyl groups.

• Journal of the Korean Chemical Society
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• v.53 no.5
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• pp.491-498
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• 2009

The critical micelle concentration (CMC) and the counter ion binding constant (B) for the mixed micellizations of DBS (sodium dodecylbenzenesulfonate) with Brij 30 (polyoxyethylene(4) lauryl ether) and Brij 35 (polyoxyethylene (23) lauryl ehter) at 25 ${^{\circ}C}$ in pure water and in aqueous solutions of n-butanol were determined as a function of $\alpha$1 (the overall mole fraction of DBS) by the use of electric conductivity method. Various thermodynamic parameters (Xi, $\gamma$i, Ci, aiM, $\beta$, and ${\Delta}H_{mix}$) were calculated and compared for each mixed surfactant system by means of the equations derived from the nonideal mixed micellar model. There sults show that the molecules of DBS interact more strongly with Brij 35 than Brij 30 and that the DBS/Brij35 mixed system has greater negative deviation from the ideal mixed micellar model than the DBS/Brij 30mixed system.

• Journal of the Korean Institute of Gas
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• v.8 no.3 s.24
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• pp.24-30
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• 2004

Gas hydrate formation process is studied in this paper. Natural gas was introduced into both pure water and water added anionic surfactant(promotor) at 276.65 K and 6 MPa. Gas hydrate nuclei was easily generated by instantaneous agitation. Gas hydrate film was formed on the interface of water and gas. The very thin film which was instantly covered the surface of the water, followed by generation of the clear film layer. Whiskery crystal of gas hydrate was created more actively in the water added naionic surfactant than in the pure water. Whiskery hydrate formed in the pure water looks like short and thick thread colony while the one shoes long and thin thread colony in the water added promoter.

• Journal of the Korean Chemical Society
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• v.55 no.2
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• pp.199-203
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• 2011

The title one-dimensional hydrogen-bonded coordination compound $[Cu^{II}(C_{13}H_{17}N_3OBr)(C_8H_5O_4)]{\cdot}2H_2O.CH_3OH$ has been synthesized and characterized by single crystal X-ray diffraction study. The monomeric unit contains a square-planar $Cu^{II}$ centre. The four coordination sites are occupied by a tridentate anionic Schiff base ligand (4-bromo-2-[(2-piperazin-1-yl-ethylimino)-methyl]-phenol) which furnishes an $N_2O$-donor set, with the fourth position being occupied by the oxygen atom of an adjacent terephthalate unit. Two adjacent neutral molecules are linked through intermolecular N-H---O and O-H---N hydrogen bonds and generate a dimeric pair. Each dimeric pair is connected with each other via discrete water and methanol molecules by hydrogen bonding to form a one-dimensional supramolecular network.

• Elastomers and Composites
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• v.44 no.3
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• pp.274-281
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• 2009

Nylon 6 and nylon elastomer were prepared by anionic polymerization route. Nylon elastomers, composed of hard segment of polyamide(PA) and soft segment of polyether(PE), were synthesized by use of TDI terminated polyol with caprolactam. The morphology of the electrospun webs of nylon and nylon elastomers, observed by FE-SEM, showed that the porous electrospun web was composed of nanofibers, whose diameter were in the range of 100 to 180 nm. Their behavior of melting and crystallization and the chemical structure of nylon elastomers were investigated by DSC and ATR FT-IR. Result of tensile testing indicated that nylon has higher tensile strength and lower elongation than nylon elastomers. Atmospheric plasma(APP) with $O_2$ and $N_2$ as reactive gas modified the surface of electrospun nylon and electrospun nylon elastomers allowing them higher hydrophilicity, while APP with $CH_4$ as reactive gas modified the surface of polymers allowing higher hydrophobicity.