• Journal of the Korean Electrochemical Society
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• v.12 no.3
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• pp.276-281
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• 2009

Electrochemical behaviors of $U^{3+}$ and $Gd^{3+}$ were investigated in LiCl-KCl eutectic molten salt by using various electrochemical techniques. The electrodeposition and dissolution currents for uranium show the maximum at -1.51V and -1.35V, respectively while, for gadolinium,at -2.15V and -1.9V, respectively. In case of LiCl-KCl molten salt containing both of $U^{3+}$ and $Gd^{3+}$, the peak potential of electrodeposition of gadolinium shifts to more positive potential than in the solution without $U^{3+}$. The potentials in chronopotentiometric data suddenly dropped to negative value as soon as the reduction currents were applied and became constant at the potential around which the $U^{3+}$ and $Gd^{3+}$ are electrodeposited. The results of normal pulse voltammetry (NPV) and square wave voltammetry show that those methods can be used to qualitatively analyze the elements in the melts. Especially, the differentiation of NPV result was found to be useful for the separation of the peaks of which potentials are close each other.

• Journal of the Korean Chemical Society
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• v.25 no.4
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• pp.214-218
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• 1981

Kinetic studies were carried out on urethane polymerization reaction of hydroxyl-terminated polybutadiene with isophorone diisocyanate under presence of Hexogen as solid additive. The rate was found to increase with the amount of Hexogen added. However the rate acceleration was not a catalytic effect but solely due to an increase of activation entropy. The reaction was a good 2nd order process with nearly constant activation energy of 8.4 kcal/mole.

• Journal of the Korean Chemical Society
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• v.25 no.3
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• pp.145-151
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• 1981

The intrinsic reactivity of $S_N2$reaction in the gas phase was discussed MO theoretically (CNDO/2). We investigated the changes in geometry and electronic structure by means of the partial geometry optimization for reactantes, transition states, and products with various nucleophiles and leaving groups. We found that it was possible to discuss qualitatively the reactivity of $S_N2$ reaction with CNDO/2 MO calculation and the reactivity was controlled by basicity and of induced polarizability.

• Journal of the Korean Chemical Society
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• v.34 no.4
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• pp.370-376
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• 1990

Synthesis of aluminium nitride has been studied by using the starting materials such as-alumina which was prepared at the lowest temperature from AlO(OH), anhydrous aluminium chloride and metallic aluminium powders. For the synthesis of aluminium nitride, the reaction temperature was carefully controlled and the reaction conditions were determined and discussed with the results. Reaction of metallic aluminium powder and nitrogen gas was taken place at relatively low temperature. The reaction parameters were determined kinetically.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.6-13
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• 2015

이 연구는 초기 지구의 대기 환경에서 유기화합물(glycine)이 합성되는 실험(Urey-Miller 실험)에서의 반응 경로를 Deterministic한 방법의 중간체 sampling 방법으로 반응 네트워크를 구성하고 Yen's알고리즘으로 네트워크 내의 최단경로를 제시함으로써 반응물과 생성물이 결정되어 있을 때 최소한의 화학적 직관만을 이용하여 제시하는 것이 목표이다. 이 연구 결과는 2014년도 Nature Chemistry에 발표된 다른 방법론을 적용하여 제시된 Urey-Miller reaction path와 비교해 어떠한 반응이 상대적으로 더 타당한 경로를 제시했을지 알아보았다. 이 연구에서 나온 reaction path에서의 중간체들에 대해 GAMESS를 이용한 B3LYP/6-31g(d,p) DFT계산을 수행하였다. 결과를 분석해보면서 어떤 부분이 부족하며 이 연구에 적용한 방법론을 어떻게 발전시켜나가야 더 나은 결과를 얻을 수 있을지를 함께 고려해 보았다.

• Journal of the Korean Chemical Society
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• v.50 no.4
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• pp.277-280
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• 2006

We report an exact relation between the survival probability, the revisit time distribution, and the reaction-free propagator of the continuous time random walker. The relation holds even for such a general case where the random walker has a distinct jump dynamics at each lattice site, which may be dependent also on the direction of the jump. The application range of the obtained relation is not limited to the nearest neighbor hopping in the bulk lattice either. The result is applicable to a higher dimensional system with the spherical symmetry as well as it is to the one-dimensional system.

• Journal of the Korean Chemical Society
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• v.55 no.4
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• pp.633-637
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• 2011

Iron (III) phosphate was employed as an efficient catalyst for the chemo selective acetylation of alcohols and phenols under solvent free condition at room temperature and with high yields. Iron (III) phosphate is also a potential green catalyst due to solid intrinsically, reusable and with high catalytic activity.

• Journal of the Korean Chemical Society
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• v.53 no.5
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• pp.499-504
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• 2009

Metals have often played important roles to some enzymatic reactions that are essential to biological processes. Therefore many scientists have studied the reaction mechanisms of catalytic reactions in metaloenzymes for many years. Methane MonoOxygenase (MMO) is an enzyme that oxidize methane to methyl alcohol. Recently Tolman et al. studied a model reaction for MMO, which is a hydroxide transfer reaction in Bis-($\mu$-oxo)-dicopper complex, and suggested several possible mechanisms. Later a two-step mechanism, which is hydrogen transfer followed by hydroxide rebound, was proposed from theoretical studies. In this study we calculated the reactant, product, and the transition state structures, and energetics of the first hydrogen transfer reaction using various DFT methods including recently developed the MO6 family of DFT, namely, MO6, MO6L, and MO6-2X. We found that the M06/6-31G(d,p)/LANL2DZ method reproduce the experimental XRD structure of reactants very well. The TS structures, barrier heights, and reaction energies depend very much on the size of the basis sets.

• Journal of the Korean Chemical Society
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• v.18 no.4
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• pp.278-288
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• 1974

Starting from p-dichlorobenzene, 2-amino-4-chloroanisole could be prepared via a nitration, a methoxylation, and subsequent reduction. The repeated chlorination of 2-amino-4-chloroanisole resulted 2-amino-3,4,5-trichloroanisole without any isomeric products. The chlorination of 4-chloro-2-nitroanisole could easily give 2,4-dichloro-6-nitroanisole but polychlorination of the product could not be achieved at the atmospherical pressure. The repeated chlorination of 2-amino-4,6-dichloroanisole could give 2-amino-3,4,5,6-tetrachloroanisole, The Schiemann reaction of 2-amino-4-chloroanisole and 2-amino-4,6-dichloroanisole could give 2-fluoro-4-chloroanisole and 2-fluoro-4,6-dichloroanisole, respectively. The repeated chlorination of these fluorochloroanisoles could give 2-fluoro-3,4,5,6-tetrachloroanisole. In each chlorination process, the components of products were examined by means of NMR spectrometry and the chlorination reaction was repeated without isolating each isomeric product. The feasibility of the present routes of preparations was discussed in respects to the conveniency of reaction conditions and respective overall yields of the processes.

• Applied Chemistry for Engineering
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• v.26 no.1
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• pp.67-73
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• 2015

Using a computational fluid dynamics technique, the flow characteristics and particle residence time in a Taylor reactor were studied. Since flow characteristics in a Taylor reactor are dependent on the operating conditions, effects of the inlet flow velocity and reactor rotational speed were investigated. In addition, the particle residence time of $LiNiMnCoO_2$ (NMC), which is a cathode material in lithium-ion battery, is estimated in the Taylor vortex flow (TVF) region. Without considering the complex chemical reaction at the inlet, the effect of Taylor flow was studied. The results show that the particle residence time increases as the rotating speed increased and the flow rate decreased.