• 대한화학회지
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• 제41권1호
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• pp.22-46
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• 1997

25℃와 35℃에서 메탄올-아세토니트릴 혼합용매계에 대한 할로겐화 펜아실과 피리딘 치환체와의 친핵성치환반응을 속도론적으로 연구하였다. 전이상태 파라미터인 ΔH≠와 ΔS≠ 및 Brosted β값으로 보아 $S_N2$반응 메카니즘을 예상할 수 있었고, 이탈기 변화에 따른 QM모형의 적용으로 이들 반응의 전이상태 역시 생성물 닮은 구조임을 알 수 있었다.

• 아동학회지
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• 제37권4호
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• pp.101-115
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• 2016

Objective: The study examined the mediated-moderation effect of social-support levels from maternal-acceptance experiences by the parents of origin to child emotion regulation strategies through an emotion-coaching reaction. Methods: The participants in this study were children (Grades 4-6) and their mothers. They completed questionnaires on Maternal Parenting Experiences Scale, Children's Emotion Regulation Scale, Emotion-Coaching Scale, and Social Supportive Level Scale. Data were analyzed via SEM. Results: The main findings were as follows. First, a mediating model showed that the relationship between maternal-acceptance experiences by the parents of origin and child emotion-regulation strategies was mediated by emotion-coaching reactions. Second, there was a moderation effect of social-supportive levels on the relationship between maternal-acceptance experiences from parents of origin and emotion-coaching reaction. Finally, social-supportive levels mediated the moderation effect of social-support level from maternal-acceptance experiences to child emotion-regulation strategies through emotion-coaching reaction. Conclusion: These results indicate that importance of maternal social-supportive level from owns spouse or friends. I discussed the implications of the intervention of parent counseling and parent education in this research.

• Preventive Nutrition and Food Science
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• 제2권4호
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• pp.321-327
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• 1997

High Temperature-cooking conditions of cultured fishes(loach, crucian carp, bastard halibut, and jacopever) were optimized by response surface methodology(RSM), and plastein products were prepared using enzymatic hydrolysis. Four models were proposed with regard to effects of time(t), temperature(T), and water/fish meat (w/f) ratio on the amount of 0.3M TCA soluble fractions. The model coefficients were ranged from p<0.0001 for jacopever to p<0.0433 for bastared halibut. Cooking conditions for 60% hydrolysis were optimized at 1) 14$0^{\circ}C$ except for crucian carp(136$^{\circ}C$); 2) 10.08 hours(loach), 7.25 hours(crucian carp), 9.85 hours(ba-stard harlibut), and 9.37 hours(iacopever); 3) 1:1(w/f) ratio except for the crucian carp(1.1:1). When protein hydrolyzates were employed for the plastein synthesis, optimum plastein-reaction conditions were determined to be pH 9.0 with chymotrypsin for the loach and crucian carp hydrolyzates, pH 9.0 with papain for the bastard halibut hydrolyzate, and pH 11.0 with trypsin for the jacopever hydrolyzate. Plastein reaction could be performed in water at concentration up to 20%(w/f).

• Journal of Microbiology and Biotechnology
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• 제17권7호
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• pp.1098-1105
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• 2007

Quantum mechanical and molecular dynamics simulation analysis has been performed on the model system for CALB (Candida antarctica lipase B) with esters to study the reaction mechanism and conformational preference of catalytic hydrolysis and the esterification reaction. Using quantum mechanical analysis, the ping-pong bi-bi mechanism was applied and energies and 3-dimensional binding configurations of the whole reaction pathways were calculated. Further molecular dynamics simulation analysis was performed on the basis of the transition state obtained from quantum mechanical study to observe the effect of structures of the substrates. Calculation results using substrates of different chain length and chiral configurations were compared for conformational preference. The calculated results showed very small influence on chain length, whereas chiral conformation showed big differences. Calculated results from molecular modeling studies have been compared qualitatively with the experimental data using racemic mixtures of (${\pm}$)-cis-4-acetamido-cyclopent-2-ene-1-ethyl acetate as substrates.

• 한국전산유체공학회지
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• 제21권1호
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• pp.43-49
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• 2016

Thermal cracking is commonly modeled as plug flow reaction, neglecting the lateral gradients present. In this paper, 2-dimensional computational fluid dynamics including turbulence model and molecular reaction scheme are carried out. This simulation is solved by means of coupled implicit scheme for stable convergence of solution. The reactor is modeled as an isothermal tube, whose length is 1.2 m and radius is 0.01 m, respectively. At first, The radial profile of velocity and temperature at each point are predicted in its condition. Then the bulk temperature and conversion curve along the axial direction are compared with other published data to identify the reason why discussed variations of properties are important to product yield. Finally, defining a new non-dimensional number, Effect of interaction with turbulence, heat transfer and chemical reaction are discussed for design of thermal cracking furnace.

• 한국복합재료학회:학술대회논문집
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• 한국복합재료학회 1999년도 추계학술발표대회 논문집
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• pp.73-76
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• 1999

Near infrared spectroscopy techniques were used to study the cure reactions of epoxy resin system based on diglycidyl ether of bisphenol A(DGEBA) resins cured with 4, 4' diaminodiphenyl sulfone (DDS) hardner. Stoichiometric DGEBA/DDS resin formulation was involved in this study. The infrared absorption spectra of the prepared formulation were obtained on an FTIR spectrometer operating in the region of 11000 to 4000$cm^{-l}$. The chemical group peaks of interest in a DFEBA/DDS spectrum were identified by a comparative study with individual spectra of DGEBA and DDS monomers. Where necessary, special model compounds were used to identify unknown bands, such as the primary amine band at 4535$cm^{-l}$. The absorption bands of interest were integrated to quantify the areas and then converted to molar concentrations. This series of quantitative analyses of the major chemical groups led us to understand not only the reaction mechanism but also the cure kinetics. In this paper, the reaction mechanisms observed in stoichiometric DGEBA/DDS resin formulation and the various properties of the resin system as a function of cure temperature are described.

• 공업화학
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• 제10권4호
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• pp.509-514
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• 1999

수열합성법을 이용한 $BaTiO_3$ 미세분말제조시 반응시간, 출발물질농도와 교반속도 등이 입자의 결정성, 평균입경과 입도분포에 미치는 영향을 조사하였다. 실험결과 기존의 핵생성-입자성장 모델과는 상이하게도 반응시간과 교반속도가 증가할수록 또는, 출발물질의 농도가 감소할수록 입자크기는 감소하였으며, 입도분포도 좁았다. 이로부터 $BaTiO_3$ 결정입자는 수열합성시 용해, 가수분해-축합반응, 침전, 응집, 확산, 전이 등의 복합적인 반응경로를 거치는 것으로 판단되었다.

• Toxicological Research
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• 제13권3호
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• pp.223-228
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• 1997

Quinones have been reported to undergo nonenzymatic reaction with thiols to generate reactive oxygens. It is therefore possible that the nonenzymatic reaction of quinones with thiols in plasma could lead to potentJared cellular toxicity or disease. When 1 mM menadione was added in plasma under pH 11.2, 7.4 and 5.0, the increase in oxygen consumption rate was the order of pH 11.2 > pH 7.4 > pH 5.0. In addition, oxygen consumption rates under plasma anticoagulated with trisodium citrate solution (pH 7.85) was significantly higher than those with acid-citrate-dextrose solution (pH 6.87). SOD and catalase reduced the rate of oxygen consumption induced by menadione in plasma. Taken together, these results suggest that the menadione-induced increased oxygen consumption was due to nonenzymatic reaction of menadione with thiols in the plasma. The presence of plasma has an additive effect on the increased oxygen consumption rates induced by the menadione treatments on our model tissue, platelets, as compared between washed platelet (WP) and platelet rich plasma (PRP). Cytotoxicity, as determined by LDH release, are well correlated with the oxygen consumption rates observed in each system and strongly suggest that menadione-induced cytotoxicity can be increased with the presence of blood plasma.

• International Journal of Aeronautical and Space Sciences
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• 제16권3호
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• pp.347-359
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• 2015

A method of describing the rovibrational energy transitions and coupled chemical reactions in the direct simulation Monte Carlo (DSMC) calculations is constructed for $H(^2S)+H_2(X^1{\Sigma}_g)$ and $He(^1S)+H_2(X^1{\Sigma}_g)$. First, the state-specific total cross sections for each rovibrational states are proposed to describe the state-resolved elastic collisions. The state-resolved method is constructed to describe the rotational-vibrational-translational (RVT) energy transitions and coupled chemical reactions by these state-specific total cross sections and the rovibrational state-to-state transition cross sections of bound-bound and bound-free transitions. The RVT energy transitions and coupled chemical reactions are calculated by the state-resolved method in various heat bath conditions without relying on a macroscopic properties and phenomenological models of the DSMC. In nonequilibrium heat bath calculations, the state-resolved method are validated with those of the master equation calculations and the existing shock-tube experimental data. In bound-free transitions, the parameters of the existing chemical reaction models of the DSMC are proposed through the calibrations in the thermochemical nonequilibrium conditions. When the bound-free transition component of the state-resolved method is replaced by the existing chemical reaction models, the same agreement can be obtained except total collision energy model.

• 자원환경지질
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• 제25권3호
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• pp.225-232
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• 1992

The hydrothermal alteration is evaluated using multicomponent equilibrium calculations with the program CHILLER for the reactions between hydrothermal water and rhyolite at the temperature of $300^{\circ}C$ and pressure of 500 bars. The chemical-reaction model on the depositional processes of the sericitite confirms that the hydrothermal water-rock interaction(hydrothermal alteration) is the main mechanism of the sericitite formation. The principal change in the aqueous phase during the reaction is the pH increase. Overall trends for the major species are the increase in total molalities of K, Ca, $SiO_2$, Al, Mg, Fe, Na, and sulfide in solid phase with hydrothermal water-rhyolite reaction and the decrease of them in aqeous solution by precipitation of hydrothermal products. Quartz and sericite are the first minerals to form. The sequence of minerals to precipitate following them is chlorite, epidote, pyrite and microcline as water/rock ratio decreases. Although calculated results cannot duplicate the complexities of natural hydrothermal alteration, the calculation provides thermodynamic constraints on the natural process. The calculation results resemble those of experimental studies. Sericitite forms where pH decreases and water/rock ratio increases.