• Bulletin of the Korean Chemical Society
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• v.31 no.2
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• pp.365-371
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• 2010

The multiconfiguration molecular mechanics (MCMM) algorithm was used to generate potential and vibrationally adiabatic energy surfaces for excited-state tautomerization in the 1:1 7-azaindole:$H_2O$ complex. Electronic structures and energies for reactant, product, transition state were computed at the CIS/6-31G(d,p) level of theory. The potential and vibrationally adiabatic energies along the reaction coordinate were generated step by step by using 16 high-level Shepard points, which were computed at the CIS/6-31G(d,p) level. This study shows that the MCMM method was applied successfully to make quite reasonable potential and adiabatic energy curves for the excited-state double proton transfer reaction. No stable intermediates are present in the potential energy curve along the reaction coordinate of the excited-state double proton transfer in the 1:1 7-azaindole:$H_2O$ complex, indicating that these two protons are transferred concertedly. The change in the bond distances along the reaction coordinate shows that two protons move very asynchronously to make an $H_3O^+$-like moiety at the transition state.

• Steel and Composite Structures
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• v.27 no.1
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• pp.123-133
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• 2018

Steel-concrete-steel (SCS) sandwich composite structure with corrugated-strip connectors (CSC) has the potential to be used in buildings and offshore structures. In this structure, CSCs are used to bond steel face plates and concrete. To overcome executive problems, in the proposed system by the authors, shear connectors are one end welded as double skin composites. Hence, this system double skin with corrugated-strip connectors (DSCS) is named. In this paper, finite element model (FEM) of push-out test was presented for the basic component of DSCS. ABAQUS/Explicit solver in ABAQUS was used due to the geometrical complexity of the model, especially in the interaction of the shear connectors with concrete. In order that the explicit analysis has a quasi-static behavior with a proper approximation, the kinetic energy (ALLKE) did not exceed 5% to 10% of the internal energy (ALLIE) using mass-scaling. The FE analysis (FEA) was validated against those from the push-out tests in the previous work of the authors published in this journal. By comparing load-slip curves and failure modes, FEMs with suitable analysis speed were consistent with test results.

• Journal of the Korean Electrochemical Society
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• v.16 no.2
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• pp.65-69
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• 2013

In order to improve capacitance of activated carbon for electric double layer capacitors, peptide bond was induced on the surface of the activated carbon by urea. Urea induced activated carbon has been stabilized through carbonization. Electrochemical characteristics was observed by cyclic voltammetry for specific capacitance, electrochemical impedance spectroscope for measuring resistance and charge-discharge for testing the cyclic ability. In the result, specific capacitance is increased about 22.9% than the activated carbon. And it shows excellent cycle performance and decreasing resistance with the introduction of nitrogen functional groups.

• Journal of the Korean Chemical Society
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• v.19 no.4
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• pp.233-239
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• 1975

The configuration of two oxime groups in cis-2-butenedialdioxime, unsymmetrical compound conjugated by three double bonds, is determined by a NMR study on the effects of the solvent, temperature and concentration; it is certain that, in solutions of usual conditions, the configuration exists as only "syn-syn". And the relative strengths of the hydrogen bond between these oxime groups and several solvents are compared and somc effects of the temperature and concentration are also considered. The several models of hydrogen bond between oxime and solvents are proposed; especially it is to be noted here that the hydrogen bond in pyridine solvent is not resulted from the interaction between a lone electron pair on nitrogen atom of pyridine and the hydroxyl proton of oxime, but the result of $\pi$-complex formed between the $\pi$-orbital of pyridine and the hydroxyl proton of the solute.

• Journal of the Korean Wood Science and Technology
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• v.39 no.6
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• pp.498-504
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• 2011

The purpose of this study was to investigate and develop an eco-frendly wood adhesive based on vegetable oil (especially soybean oil), the renewable and sustainable natural resources, using ozonification technology for the chemical structure modification. The waste soybean oil (WSBO) was reacted with $O_3$ at the rate of $450m{\ell}$(acetone) : $50m{\ell}$ (WSBO) for different times, 1, 2, 3 hrs. The investigation of the modified chemical strecture of the ozonied WSBOs were conducted using FT-IR. As ozonification time increased, the peak of the unsaturated double bonds was disappeared especially ozonized-3hrs and aldehyde or carboxyl peak appeared because ozonification broke the oil into small molecules. The plywood were made at $150^{\circ}C$ with 4 minutes hot-press time using the different ozonized 3 hrs WSBO/pMDI adhesives and were tested for the dry, wet, cyclic boil test according to the Korea Industrial Standard F3101 Ordinary plywood. The bond strengths gradually increased until 1 : 0.5~1 : 3, but it decreased 1 : 4, as the contents of pMDI increased. The results of the dry, wet and cyclic bond strengths the equivalent ratio was formed approximately between 1 : 2~1 : 3. And the 1 : 1~1 : 4 strengths met constantly the standard requirement of 7.0kgf/$cm^2$ (KS F3101). From the comprehensive view on the results of above experiment, it could be confirmed that ozonized WSBO/pMDI has characteristics of effective reactivity and wet stability showed as an excellent candidate of wood adhesive applications.

• Bulletin of the Korean Chemical Society
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• v.28 no.6
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• pp.917-920
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• 2007

Ketene-forming eliminations from C4H3(S)CH2C(O)O-C6H3-2-X-4-NO2 (1) promoted by R2NH in MeCN have been studied kinetically. The reactions are second-order and exhibit Bronsted β =0.51-0.62 and |βlg|= 0.47-0.53. Hence, an E2 mechanism is evident. The Bronsted β increased from 0.33 to 0.53 and |βlg| remained nearly the same by the change of the base-solvent from Bz(i-Pr)NH/Bz(i-Pr)NH2+ in 70 mol% MeCN(aq) to Bz(i-Pr)NH-MeCN, indicating a change to a more symmetrical transition state with similar extents of Cβ -H and Cα -OAr bond cleavage. When the β-aryl group was changed from thienyl to phenyl in MeCN, the β value increased from 0.53 to 0.73 and |βlg| decreased from 0.53 to 0.43. This indicates that the transition state became skewed toward more Cβ -H bond breaking with less Cα-OAr bond cleavage. Noteworthy is the greater double bond stabilizing ability of the thienyl group in the ketene-forming transition state.

• Journal of the korean academy of Pediatric Dentistry
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• v.45 no.4
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• pp.455-463
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• 2018

The purpose of this study was to evaluate the effect of the intracanal medicaments on the push-out bond strength of the calcium silicate-based materials. Forty extracted single-root human mandibular premolars were sectioned below cementoenamel junction. Standardized root canal dimension was obtained with a parallel post drill. The specimens were randomly divided into a control group (no medicament), and experimental groups received medicaments with either CH (calcium hydroxide), DAP (double antibiotic paste; a mixture of ciprofloxacin and metronidazole), or TAP (triple antibiotic paste; a mixture of minocycline, ciprofloxacin and metronidazole). Following removal of medicaments with irrigation, roots were cut into sections with 1-mm-thickness. Thereafter, calcium silicate-based materials are applied to the specimens : (i) ProRoot MTA$^{(R)}$ and (ii) Biodentine$^{(R)}$. A push-out bond strength was measured and each specimen was examined to evaluate failure mode. Intracanal medication using CH significantly increased the bond strength to the root dentin. But there are no significant differences on the bond strength of ProRoot MTA$^{(R)}$ or Biodentine$^{(R)}$ among TAP, DAP and control groups. The dislodgement resistance of Biodentine$^{(R)}$ from root dentin was significantly higher than that of ProRoot MTA$^{(R)}$ regardless of the type of intracanal medicaments.

• Resources Recycling
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• v.13 no.3
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• pp.37-42
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• 2004

PVC powder was dehydrochlorinated by hydrothermal reaction at reaction time 0∼5 hr, reaction temperature $200∼250^{\circ}C$ in 0∼2M NaOH solution, and shape and structure of the PVC residue was investigated. The shape of the residue was changed largely according to NaOH concentration. Most of the residue was cohered in the aqueous solution, and many pores less than 10 $\mu\textrm{m}$ were formed on the surface. Dense network structure was well developed inside the residue. On the other hand, the residue in the NaOH solution was not cohered and its shape is roughly spherical. In the IR spectrum of the residue both in water and NaOH solution at $250^{\circ}C$, aromatic rings and absorption peak by C=C double bond were observed. From the results, it was observed that aromatic circle reaction and bridge reaction occured inter and intra molecules.

• Journal of Korean Society of Environmental Engineers
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• v.31 no.12
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• pp.1075-1080
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• 2009

The partial lipid degradation with the saturation of double-bond at the acidogenesis stage is known to help subsequent methanogenesis during anaerobic digestion. Acidogenic reactions in an anaerobic sequencing batch reactor (ASBR) and a continuously stirred tank reactor (CSTR) were carried out to compare their performances. A mixture of two unsaturated (oleate and linoleate) and two saturated (palmitate and stearate) long-chain fatty acids (LCFAs) was used as a model substrate. Biomass retention in the ASBR contributed to the enhanced performance at hydraulic retention time (HRT) below 15 hr. Biomass retention in the ASBR contributed to the enhanced performance compared to CSTR even at shorter HRT. ASBR would be a proper reactor configuration for the acidogenesis of lipid-containing wastewater.

• The Journal of Korean Academy of Prosthodontics
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• v.46 no.6
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• pp.639-643
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• 2008

STATEMENT OF PROBLEM: The degree of conversion may influence the ultimate mechanical and physical properties of provisional crown and fixed partial denture materials. The high levels of the unreacted residual monomer may cause deleterious effect on the properties. PURPOSE: The purpose of this study was to measure the degree of conversion of bis-acrylic based provisional crown and fixed partial denture materials by using an infrared spectroscopic method. MATERIAL AND METHODS: Chemically activated three bis-acrylic based provisional crown and fixed partial denture materials, LuxaTemp [DMG, Hamburg, Germany], fast set TemPhase [Kerr, Orange, CA, USA] and Protemp 3 Garant [3M-ESPE, St Paul, MN, USA], were investigated by Fourier transform infrared spectrometry (FTIR). The FTIR spectra of the materials tested were immediately obtained after mixing. The specimens were stored under dry conditions and at $23^{\circ}C$ for 24 hours, and then the spectra of the materials were also obtained. The degree of conversion (%) was calculated from the spectrum of the absorbance between the aliphatic double bond at 1637 $cm^{-1}$ and the aromatic double bond at 1608 $cm^{-1}$ using the baseline method. The data were statistically analyzed using one-way ANOVA and the multiple comparison Scheffe test at the significance level of 0.05. RESULTS: The mean value and standard deviation of the degree of conversion were 52.5 % ${\pm}$ 1.1 %, 50.3 % ${\pm}$ 0.8 %, and 42.3 % ${\pm}$ 4.9 % for LuxaTemp, Protemp 3 Garant and fast set TemPhase, respectively. There was no significant difference between LuxaTemp and Protemp 3 Garant, whereas there was a statistically difference between Protemp 3 Garant and fast set TemPhase, and LuxaTemp and fast set TemPhase (P < .05). CONCLUSION: The degree of conversion of fast set TemPhase was significantly lower than those of the others. The degree of conversion may be correlated with the rate of polymerization.