• Bulletin of the Korean Chemical Society
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• 제35권9호
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• pp.2723-2725
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• 2014

Recently we have reported a novel class of anion receptors which are based on 2n-crown-n topology. Trioxane derivatives are capable of anion sensing through pure aliphatic C-H hydrogen bonding. In this work, we highlight another interesting property, i.e., they can also recognize cations as normal crown ethers (3n-crown-n topology). Since the same functional moiety can recognize anions and cations, these coronands are predicted to be amphi-ionophores. However, we could not detect cations even in the gas phase. Considering trioxane is analogous to [$1_6$]starand, this was rather counter-intuitive. The calculation results show that these coronands can detect alkali metals with very low affinity. The low affinity toward cations should be responsible for this failure of experimental detection. With careful theoretical study, we found that this low affinity toward cations could be explained by the unfavorable charge-dipolar moiety orientations as proposed by Cui et al. As in the case of [$1_6$]starand, this is an example that underscores the importance of charge-dipolar moiety orientation in supramolecular interactions.

• Environmental Analysis Health and Toxicology
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• 제14권1_2호
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• pp.65-73
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• 1999

Dioxins refer to a family of chemicals comprising 75 polychlorinated dibenzo-p-dioxin (PCDD) and 135 polychlorinated dibenzo-p-furan (PCDF) congeners, which may cause skin disorder, human immune system disruption, birth defects, severe hormonal imbalance, and cancer. The effects of exposure of dioxin-like compounds such as PCBs are mediated by binding to the aryl hydrocarbon receptor (AHR), which is a ligand-activated transcription factor. To grasp physicochemical factors affecting human toxicity of dioxins, six geometrical and topological indices, eleven thermodynamic variables, and quantum mechanical descriptors including ESP (electrostatic potential) were analyzed using QSAR and semi-empirical AM1 method. Planar dioxins with high lipophilicity and large surface tension show the probability that negative electrostatic potential in the lateral oxygen may make hydrogen bonding with DNA bases to be a carcinogen.

• 펄프종이기술
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• 제33권2호
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• pp.1-7
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• 2001

Use of high yield pulp and recycled fiber as raw materials and water system closure result in higher fines content and buildup of organic and inorganic contaminants in white water. These are detrimental for the effectiveness of chemical additives including retention aids. Thus it is imperative to employ a retention systems that maintains its efficiency in closed papermaking system for reducing fresh water consumption. The performance of four different microparticle retention systems including cationic polyacrylamide (C-PAM)/bentonite, highly charged cationic starch (HCS)/silica, C-PAM/micropolymer, cationic guar gum (CGG)/silica was evaluated and compared at three different levels of papermaking system closure. Buildup of detrimental substances in a closed white water system increased cationic demand and finally reduced the performance of retention systems. Cationic starch and guar gums maintained their effectiveness in retention in closed white water systems contaminated with anionic trashes because of their structural rigidity and hydrogen bonding ability. Particularly, cationic guar gums, due its stiffness of molecular structure, appeared perform better than catinonic starch.

• 한국산학기술학회:학술대회논문집
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• 한국산학기술학회 2009년도 추계학술발표논문집
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• pp.103-107
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• 2009

Intramolecular association is an important contribution to the overall hydrogen bonding in supercritical fluid systems, especially in systems of colloidal and biological interest. Amphiphile systems, especially micelle and microemulsion systems, showed highly non-ideal behavior due to the intermolecular association and intramolecular association. The objective of this research is to present a lattice fluid equation of state that combines the quasi-chemical nonrandom lattice fluid model with modified Veytsman statistics for intra + inter molecular association to calculate phase behavior for mixture containing surfactant systems. The present EOS could correlate the literature data well for mixtures containing nonionic surfactant systems.

• 한국고분자학회:학술대회논문집
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• 한국고분자학회 2006년도 IUPAC International Symposium on Advanced Polymers for Emerging Technologies
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• pp.347-347
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• 2006

Polymers containing poly(vinyl phosphonic) acid segments are promising candidates to be used as proton conducting membranes. Solid state NMR spectroscopy represents an ideal probe of proton motion on the molecular level, because it allows us to selectively detect the nuclei of interest. In this paper, we apply solid state NMR methods to poly(vinyl phosphonic) acid in order to demonstrate that the proton conduction of poly(vinyl phosphonic acid) results from P-OH proton through hydrogen bonding and that the condensation of phosphonic acid leads to decrease in proton conductivity. $^{1}H\;and\;^{31}P$ solid state NMR experiments are supported by quantum chemical computation of NMR parameters.

• Bulletin of the Korean Chemical Society
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• 제28권12호
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• pp.2369-2376
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• 2007

N2O has been found from experimental and theoretical considerations to bind on-top to the Pd(110) surface in a tilted end-on fashion via its terminal N atom. We use a frontier orbital description of the bonding interactions in the Pd-N2O system to obtain molecular insight into the catalytic mechanism of the activation of N2O by the Pd(110) surface giving rise to the formation of N2 and O on the surface. For the tilted end-on N2O binding mode, the LUMO 3π of N2O has good overlap with the Pd dσ and dπ orbitals which can serve as the electron donors. The donor-acceptor orbital overlap is favorable for electron transfer from Pd to N2O and is expected to dominate the surface reaction pathway of N2O decomposition.

• Molecular & Cellular Toxicology
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• 제2권4호
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• pp.279-284
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• 2006

This paper describes the fabrication methods of a carbon nanotube (CNT) filter and a microdialysis chip. A CNT filter can help perform dialysis on a microfluidic chip. In this study, a membrane type of a CNT filter is fabricated and located in a microfluidic chip. The filter plays a role of a dialysis membrane in a microfluidic chip. In the fabrication process of a CNT filter, individual CNTs are entangled each other by amide bonding that is catalyzed by 1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide (EDC) and N-hydroxysuccinimide (NHS). The chemically treated CNTs are shaped to form a CNT filter using a PDMS film-mold and vacuum filtering. Then, the CNT filter is sandwiched between PDMS substrates, and they are bonded together using a thin layer of PDMS prepolymer as adhesive. The PDMS substrates are fabricated to have a microchannel by standard photo-lithography technique.

• Bulletin of the Korean Chemical Society
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• 제28권3호
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• pp.421-426
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• 2007

A linking ligand containing sulfur donor atoms in the terminal thiophene rings, 1,2-bis(thiophen-2-ylmethylene) hydrazine (L), was prepared by Schiff-base condensation. Ligand L reacted with [PdCl2(NCPh)2] to produce a molecular Pd compound [PdL2Cl2] (1). On the other hand, it reacted with AgNO3 and AgClO4 to produce a 2-D network [AgL0.5(NO3)] (2) and a 1-D polymer [AgL]ClO4 (3), respectively, whose structures are based on secondary intermolecular forces such as H-bonding, van der Waals interaction, and π-π stacking. Polymer 2 exhibited photoluminescence at room temperature in the solid state.

• 펄프종이기술
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• 제31권1호
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• pp.23-30
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• 1999

The effects of polyelectrolytes and enzyme, alone and in combination, were investigated in OCC recycling system. Four types of the polyelectrolytes based on acrylamide, cationic and anionic monomers were applied to the enzyme-treated KOCC stock to improve the strength and drainage properties of testliner. The polyelectrolytes used in this work were designed in terms of molecular weight and charge density. The water conditions used for recycling were also varied. The results showed that the hydrolytic action of enzyme gave reduced surface area and amorphous region of fiber, and as a result, the cationic polymer was lost apparently its flocculating power due to the reduced bonding site of fiber surface. When the hardness and conductivity of water had been controlled to the conditins of OCC paper mill, the application of amphoteric polyelectrolyte to the enzyme-treated recycled stock was the most effective with respect to the strength and drainage properties of testliner.

• 소성∙가공
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• 제19권7호
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• pp.423-428
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• 2010

Carbon nanotubes(CNTs) are expected to be ideal reinforcements of metal matrix composite materials used in aircraft and sports industries due to their high strength and low density. In this study, a high pressure torsion(HPT) process at an elevated temperature(473K) was employed to achieve both powder consolidation and grain refinement of aluminummatrix nanocomposites reinforced by 5vol% CNTs. CNT/Al nanocomposite powders were fabricated using a novel molecular-level mixing process to enhance the interface bonding between the CNTs and metal matrix before the HPT process. The HPT processed disks were composed of mostly equilibrium grain boundaries. The CNT-reinforced ultrafine grained microstructural features resulted in high strength and good ductility.