• Proceedings of the Korean Vacuum Society Conference
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• 1999.07a
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• pp.202-202
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• 1999

The Polyethylene (PE), Polystyrene (PS) and Polytetrafluoroethylene (PTFE) surface modification was investigated by hydrogen io assisted reaction (H-IAR) in oxygen environment. The IAR is a kind of surface modification techniques using ion beam irradiation in reactive gas environment. The energy of hydrogen ion beam was fixed at 1keV, io dose was varied from 5$\times$1014 to 1$\times$1017 ions/$\textrm{cm}^2$, and amount of oxygen blowing gas was fixed 4ml/min. Wettability was measured by water contact angles measurement, and the surface functionality was analyzed by x-ray photoelectron spectroscopy. The contact angle of water on PE modified by argon ion beam only decrease from 95$^{\circ}$ to 52$^{\circ}$, and surface energy was not changed significantly. But, the contact angle using hydrogen ion beam with flowing 4ml/min oxygen stiffly decreased to 8$^{\circ}$ and surface energy to 65 ergs/cm. In case of PS, the contact angle and surface energy changes were similar results of PE, but the contact angle of PTEE samples decreased with ion dose up to 1$\times$1015 ions/$\textrm{cm}^2$, increased at higher dose, and finally increased to the extent that no wetting was appeared at 1$\times$1017 ions/$\textrm{cm}^2$. These results must be due to the hydrogen ion beam that cleans the surface removing the impurities on polymer surfaces, then hydrogen ion beam was activated with C-H bonding to make some functional groups in order to react with the oxygen gases. Finally, unstable polymer surface can be changed from hydrophobic to hydrophilic formation such as C-O and C=O that were confirmed by the XPS analysis, conclusionally, the ion assisted reaction is very effective tools to attach reactive ion species to form functional groups on C-C bond chains of PE, PS and PTFE.

• Journal of Microbiology and Biotechnology
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• v.8 no.2
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• pp.158-164
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• 1998

Crystal structural analyses of the API-TLCK complex revealed that the ${\epsilon}$-amino group (NZ) of the lysyl part of TLCK forms hydrogen bonds with OD1 of $Asp^225$ which is a substrate specificity determinant of API, OG of $Ser^214$, O of $Ser^214$, OG1 of $Thr^189$, and O of $Thr^189$ l89/. The ${\beta}$-carboxyl oxygen of $Asp^225$ forms hydrogen bonds with the NE1 of $Trp^182$. From these observations, it is thought that besides $Asp^225$, $Thr^189$, $Ser^214$, and $Trp^182$ may also contribute to the steric specificity for lysine and high proteolytic activity of API. The side-chain hydroxyl groups of $Thr^189$ and $Ser^214$ were removed to elucidate the role of these hydrogen bonds in the $S_1$-pocket. The $k_{cat}$/$K_m$ of T189V, S214A, and T189V.S214A were decreased to 1/4, 1/3, and 1/46, respectively, of the value for native API. The decreased activities were mainly due to the increase of $K_m$. The CD and fluoroscence spectra of the three mutants were similar to those of wild-type API. With regards to the kinetic parameters ($K_i\;and\;k_2$) of mutants for the reaction involving TLCK and DFP, $k_2$decreased by increase of $K_1$ only. These results suggest that the decreased catalytic activity of these mutants is caused by the partial loss of the hydrogen bond network in the $S_1$-pocket. On the other hand, the similarity of enzymatic properties between W182F and the native enzyme suggests that the hydrogen bond between OD2 of $Asp^225$ and NE1 of $Trp^182$ is not directly related to the reaction of $Asp^225$ with the substrate.

• Journal of Microbiology and Biotechnology
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• v.23 no.12
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• pp.1699-1707
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• 2013

During the fermentative production of 1,3-propanediol under high substrate concentrations, accumulation of intracellular 3-hydroxypropionaldehyde will cause premature cessation of cell growth and glycerol consumption. Discovery of oxidoreductases that can convert 3-hydroxypropionaldehyde to 1,3-propanediol using NADPH as cofactor could serve as a solution to this problem. In this paper, the yqhD gene from Klebsiella pneumoniae DSM2026, which was found encoding an aldehyde reductase (KpAR), was cloned and characterized. KpAR showed broad substrate specificity under physiological direction, whereas no catalytic activity was detected in the oxidation direction, and both NADPH and NADH can be utilized as cofactors. The cofactor binding mechanism was then investigated employing homology modeling and molecular dynamics simulations. Hydrogen-bond analysis showed that the hydrogen-bond interactions between KpAR and NADPH are much stronger than that for NADH. Free-energy decomposition dedicated that residues Gly37 to Val41 contribute most to the cofactor preference through polar interactions. In conclusion, this work provides a novel aldehyde reductase that has potential applications in the development of novel genetically engineered strains in the 1,3-propanediol industry, and gives a better understanding of the mechanisms involved in cofactor binding.

• Bulletin of the Korean Chemical Society
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• v.21 no.5
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• pp.510-514
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• 2000

Molecular hydrogen dimer, ($H_2)_2$ is a weakly bound van der Waals complex. The configuration of two hydrogen molecules and the potential well structure of the dimer have been the subjects of various studies among chemists and astrophysicists. In this study, we used DFT, MCG2, and MCG3 methods to determine the structure and energy of the molecular hydrogen dimer. We compared the results with previously reported ab initio method results. The ab initio results were also recalculated for comparison. All optimized geometries obtained from the MP2 and DFT methods are T-shaped. The H-H bond lengths for the dimer are almost the same as those of monomer. The center-to-center distance depeds on the levels of theory and the size of the basis sets. The bond lengths of the $H_2$ molecule from the MCG2 and MCG3 methods are shown to be in excellent agreement with the experimental value. The geometry of optimized dimer is T-shaped, and the well depths for the dimerization potential are very small, being 23 $cm-^1$ and 27 $cm-^1$ at the MCG2 and MCG3 levels, respectively. In general the MP2 level of theory predicts stronger van der Waals than the DFT, and agrees better with the MCG2 and MCG3 theories.

• Journal of Electrochemical Science and Technology
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• v.7 no.3
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• pp.185-189
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• 2016

The coupled channel method via the Local Reflection (LORE) matrix is employed to investigate the quantum mechanical behavior of the sticking or adsorption and desorption of hydrogen (H) atom on bilayer graphene via the armchair edge. The sticking and desorption probabilities of H are calculated and are plotted against the initial translational energy of H. The sticking probability plot shows a barrierless reaction indicating that hydrogen is easily adsorbed on the armchair edge of graphene. The desorption probability plot, however, shows that desorption of H from the graphene sheets is an activated process with a barrier height of 4.19 eV suggesting that a strong bond exists between the adsorbed H atom and the edge carbon atom. Thus, temperatures higher than the operating temperatures (300 - 1500 K) of conventional fuel cells are necessary to release the adsorbed H atom from the armchair edge of graphene.

• The Korean Journal of Food And Nutrition
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• v.8 no.3
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• pp.172-183
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• 1995

The nucleophilic substitution reactions of p-substituted benzyl bromide with l-substituted N,N-dimethylanilines in methanol and acetonitrile binary solvent mixture which is known to an isodielectric solvent system kinetically and the results are as follows. The positive charge is developed on the reaction center of the substrate and it means that the bond cleavage is preceded more than bond formation in the transition state on the analogy of Hammett px values. The bond form3tlon is not progressed in the case of electron donating substituent of substrate. However, the bond formation is much developed in the case of electron withdrawing substituent of substrate on the analogy of Hammett py values. The nucleophilic attacking ability is shown a highest at 80% (V/V) methanol content and the bond formation is well progressed at the same methanol composition on the result of a cross interaction coefficient, pxy. The result of transition state structure that is applicated to the potential energy surface model is in accord with the result that Is applicated to the reaction susceptibilities. The reaction Is subject to the polarity-polarizability term more than the hydrogen bond donor acidity term by application to the solvatochromic parameter eouation.

• Journal of the Korean Ceramic Society
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• v.54 no.1
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• pp.1-8
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• 2017

Electrochemical water splitting to produce hydrogen energy is regarded as a promising energy conversion process for its environmentally friendly nature. To improve cell efficiency, the development of efficient water oxidation catalysts is essentially demanded. For several decades, 3d transition metal oxides have been intensively investigated for their high activity, good durability and low-cost. This review covers i) recent progress on 3d transition metal oxide electrocatalysts and ii) the reaction mechanism of oxygen evolving catalysis, specifically focused on the proposed pathways for the O-O bond formation step.

• Bulletin of the Korean Chemical Society
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• v.30 no.9
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• pp.2077-2082
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• 2009

The conformational and electronic properties of 2-cyano-3-(thiophen-2-yl)acrylic acid (TCA) in analogues used as sensitizers in dye-sensitized solar cells was examined using density functional theory (DFT) and natural bond orbital analysis methods. A relaxed potential energy surface scan was performed on NKX-2677 by rotating the C-C bond between the thiophene and cyanoacrylic acid which yielded activation energy barriers of about 13 kcal/mol for both E and Z configurations. The most stable conformation of all the analogues was E-180 except for NKX-2587 which has an electrostatic repulsion between the oxygen of the coumarin and the nitrogen of the cyanoacrylic acid. The increase in the electron delocalization between the thiophene and cyanoacrylic acid influences the stability for most of the analogues. But for NKX-2600, even though there was a greater deviation from the planarity of TCA, the stability was mainly due to the presence of a weak hydrogen bond between the hydrogen of the methyl group of the amine located in the donor moiety and the nitrogen of the cyanoacrylic acid. The vertical excitation energies of the analogues containing TCA were calculated by time-dependent DFT method. There were slight differences in its vertical excitation energies but the oscillator strengths vary significantly especially in the case of NKX-2600.

• Transactions of the Korean hydrogen and new energy society
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• v.27 no.5
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• pp.526-532
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• 2016

In this study, we synthesized a mediator immobilized biocatalyst([FCA/GOx]/PEI/CNT) by surface modification using ferrocene carboxylic acid(FCA), and evaluated its performance as anode catalyst for biofuel cell. Through the application of FCA on glucose oxidase (GOx), the free amine groups on the lysine residue of GOx surface reacted with carboxylic acid of FCA and make amide bond between GOx and FCA. As the result of that, the electron transfer of catalyst was increased up to 1.91 times($0.468mA{\cdot}cm^{-2}$) than the catalyst without surface modification (GOx/PEI/CNT), and high maxium power density of $1.79mA{\cdot}cm^{-2}$ was gained.

• Journal of the Korean Chemical Society
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• v.48 no.3
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• pp.229-235
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• 2004

For the study of hydrogen bonding phenomenon of high energetic compounds, we have been carried out a theoretical calculations for the nitromethane with the program Gaussian-98. The calculations at levels of restricted BLYP/6-311++G(d,p), B3LYP/6-311++G(d,p) and MP2/6-311++G have been performed to obtain molecular structures, hydrogen bonding effects and vibrational spectra of nitromethane monomer and dimer. The results show nitromethane is favored to make two hydrogen bonds between molecules and the nitromethane dimer is more stable than the monomer about 15.2, 19.4 and 32.6 kJ/mol for the BLYP, B3LYP, and MP2 level calculations, respectively.