• 대한화학회지
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• 제65권6호
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• pp.419-432
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• 2021

According to the transition state (TS) theory, Gaussian software and Yao and Lin (YL) method, the thermodynamics and kinetic data respectively were calculated, and anharmonic effect was considered for related reactions of NO₃. The methods of calculating and fitting kinetic and thermodynamics parameters were provided by least square method and related equations in this paper. Notably, the fitted E of Arrhenius equation was close to the calculated barrier of related reaction by QCISD(T) method. Therefore, the kinetic fitting result can well express the physical meaning of E in Arrhenius equation. Besides, the conversion process and the reaction mechanism of NO₃ were researched. For NO₃, it seemed that its instability results from its easy reaction with other substances rather than the decompose reaction of itself.

• 한국주조공학회지
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• 제24권1호
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• pp.34-39
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• 2004

The effects of casting condition and hot melt glue during Lost Foam Casting were investigated on the fluidity of Al alloy melt. The fluidity increased linearly with increasing pouring temperature in thick castings but non-linearly in thin casting due to the difference in main heat flow direction. The metal flow velocity was in range of $0.5{\sim}2.7$ cm/s in no evacuation condition and the minimum value of it was measured after the melt flow through the hot melt barrier. The mold evacuation improved the metal flow velocity by around $0.5{\sim}1$ cm/s. And the reaction zone layer thickness was about 1 cm in no-evacuation conditions but about 0.6 cm in mold evacuation condition of 710 torr due to the easier removal of pyrolsis product of EPS. And hot melt barrier thickness of 0.6 mm increased the reaction zone layer thickness up to about 2.5 cm. The fluidity decreased remarkably with an enlarged thickness of hot melt due to a lot of pyrolysis products.

• 산업기술연구
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• 제26권A호
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• pp.181-188
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• 2006

In this study, we analyzed the effects of several process variables on the removal efficiencies of NO and $SO_2$ by the dielectric barrier discharge process combined with photocatalysts. The $TiO_2$ photocatalysts were coated onto the spherical-shaped glass beads as dielectric materials by the dip-coating method to analyze the effects of photodegradation reaction on the NO and $SO_2$ removal. As the voltage applied to the plasma reactor increases, or as the pulse frequency of applied voltage increases, the NO and $SO_2$ removal efficiencies increase. Also as the residence time increases, or as the initial concentration of NO decreases, the NO and $SO_2$ removal efficiencies increase. The higher the amount of $TiO_2$ particles coated onto the glass bead is, the larger the surface area of $TiO_2$ particles for the photodegradation reaction is and the NO and $SO_2$ are removed more quickly by the faster photodegradation reactions.

• 한국전기전자재료학회논문지
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• 제13권4호
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• pp.318-325
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• 2000

Dynamic behaviors of saturated-fatty acids $C_{16}$, $C_{18}$, $C_{20}$ and 8A5H with azobenzene were measured by displacement current method when the molecules are stimulated by pressure light and heat. When a barrier was compressed I-A, $\pi$-A isotherms of $C_{16}$, $C_{18}$, and $C_{20}$ were similar to each other but the displacement current of $C_{20}$ which has a long alkyl chain was relatively low. 8A5H showed the form of double liquid films and had a reversible reaction when a barrier was compressed and then expanded. When the molecules of 8A5H were stimulated by 365[nm] light the positive currents which were generated by the structural changes from trans to cis were measured. But the negative currents of the structural changes from cis to trans by 450[nm] light were too weak to detect. When the temperature of the water subphase was increased the surface pressures of the monolayers were increased early because of the thermal activations of the molecules and the double liquid films of 8A5H were disappeared above 40[$^{\circ}C$]EX>].

• Bulletin of the Korean Chemical Society
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• 제33권6호
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• pp.1934-1938
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• 2012

The reaction mechanism between cyclopropenylidene and formaldehyde has been systematically investigated employing the MP2/6-311+$G^*$ level of theory to better understand the cyclopropenylidene reactivity with carbonyl compound. Geometry optimization, vibrational analysis, and energy property for the involved stationary points on the potential energy surface have been calculated. Energies of all the species are further corrected by the CCSD(T)/6-311+$G^*$ single-point calculations. It was found that one important reaction intermediate (INTa) has been located firstly $via$ a transition state (TSa). After that, the common intermediate (INTb) for the two pathways (1) and (2) has been formed $via$ TSb. At last, two different products possessing three- and four-membered ring characters have been obtained through two possible reaction pathways. In the reaction pathway (1), a three-membered ring alkyne compound has been obtained. As for the reaction pathway (2), it is the formation of the four-membered ring conjugated diene compound. The energy barrier of the ratedetermining step of pathway (1) is lower than that of the pathway (2), and the ultima product of pathway (2) is more stable than that of the pathway (1).

• 한국산학기술학회논문지
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• 제14권5호
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• pp.2544-2549
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• 2013

고성능 고분자/클레이 나노 복합재료의 제조 과정에는 친수성을 보이는 클레이 원료 물질인 $Na^+$-MMT (sodium monmorilonite)를 친유성을 갖도록 유기화된 계면활성제로처리하여 개질하는 과정이 필수적이다. 이를 위하여 이 연구에서는 VDAC (vinylbenzyldimethyl-dodecylammonium chloride)를 간단한 화합물로부터 합성하였고 이를 이용하여 양이온 교환반응에 의하여 $Na^+$-MMT를 개질한 후 $VDA^+$-MMT를 제조하였다. 이를 스티렌과 혼합하여 in-situ 중합에 의하여 나노복합재료를 제조하였고 클레이의 분산성 및 차단특성을 연구하였다. 연구 결과 PS/$VDA^+$-MMT 나노 복합재료의 경우 클레이의 분산이 $Na^+$-MMT와 비교할 때 현저히 증가함을 확인하였고 이로 인해 유기 용매에 대한 차단 특성이 매우 우수함을 확인하였다.

• 상하수도학회지
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• 제34권1호
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• pp.75-83
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• 2020

This study investigated the degradation characteristics and biodegradability of phenol, refractory organic matters, by injecting MgO and CaO-known to be catalyst materials for the ozonation process-into a Dielectric Barrier Discharge (DBD) plasma. MgO and CaO were injected at 0, 0.5, 1.0, and 2 g/L, and the pH was not adjusted separately to examine the optimal injection amounts of MgO and CaO. When MgO and CaO were injected, the phenol decomposition rate was increased, and the reaction time was found to decrease by 2.1 to 2.6 times. In addition, during CaO injection, intermediate products combined with Ca²⁺ to cause precipitation, which increased the COD (chemical oxygen demand) removal rate by approximately 2.4 times. The biodegradability of plasma treated water increased with increase in the phenol decomposition rate and increased as the amount of the generated intermediate products increased. The biodegradability was the highest in the plasma reaction with MgO injection as compared to when the DBD plasma pH was adjusted. Thus, it was found that a DBD plasma can degrade non-biodegradable phenols and increase biodegradability.

• Bulletin of the Korean Chemical Society
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• 제24권5호
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• pp.583-592
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• 2003

The gas phase identity nucleophilic substitution reactions of halide anions (X = F, Cl, Br) with cyclopentadienyl halides (1) are investigated at the B3LYP/6-311+G**, MP2/6-311+G** and G2(+)MP2 levels involving five reaction pathways: σ-attack $S_N2$, β-$S_N$2'-syn, β-$S_N$2'-anti, γ-$S_N$2'-syn and γ-$S_N$2'-anti paths. In addition, the halide exchange reactions at the saturated analogue, cyclopentyl halides (2), and the monohapto circumambulatory halide rearrangements in 1 are also studied at the same three levels of theory. In the σ-attack $S_N2$ transition state for 1 weak positive charge develops in the ring with X = F while negative charge develops with X = Cl and Br leading to a higher energy barrier with X = F but to lower energy barriers with X = Cl and Br than for the corresponding reactions of 2. The π-attack β-$S_N$2' transition states are stabilized by the strong $n_C-{\pi}^{*}_{C=C}$ charge transfer interactions, whereas the π-attack γ-$S_N$2' transition states are stabilized by the strong $n_C-{\sigma}^{*}_{C-X}$ interactions. For all types of reaction paths, the energy barriers are lower with X = F than Cl and Br due to the greater bond energy gain in the partial C-X bond formation with X = F. The β-$S_N$2' paths are favored over the γ-$S_N$2' paths only with X = F and the reverse holds with X = Cl and Br. The σ-attack $S_N2$ reaction provides the lowest energy barrier with X = Cl and Br, but that with X = F is the highest energy barrier path. Activation energies for the circumambulatory rearrangement processes are much higher (by more than 18 kcal $mol^{-1}$) than those for the corresponding $S_N2$ reaction path. Overall the gas-phase halide exchanges are predicted to proceed by the σ-attack $S_N2$ path with X = Cl and Br but by the β-$S_N$2'-anti path with X = F. The barriers to the gas-phase halide exchanges increase in the order X = F < Br < Cl, which is the same as that found for the gas-phase identity methyl transfer reactions.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2000년도 제18회 학술발표회 논문개요집
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• pp.113-113
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• 2000

직접천이형 wide band gap(3.4eV) 반도체중의 하나인 GaN를 청색 및 자외선 laser diode, 고출력 전자장비 등으로 응용하기 위해서는 낮은 접합저항을 갖는 Ohmic contact이 선행되어야 한다. 그러나 만족할만한 p-type GaN의 Ohmic contact은 아직 실현되고 있지 못하며, 이는 GaN와 접합 금속과의 구체적인 반응의 연구를 필요로 한다. 본 연구에서 앞서 Pt, Pt, Ni등의 late transition metal을 p-GaN에 접합시킨 결과 이들은 접합 당시 비교적 평탄하나 후열 처리과정에서 비교적 낮은 온도에서 기판과 열팽창계수의 차이로 인하여 평탄성을 잃어버리면서 barrier height가 증가한다는 사실을 확인하였다. 따라서 본 연구에서는 이러한 열적 불안정성을 극복하기 위하여 Ni과 Pd를 차례로 증착하고 가열하면서 interfacial reaction, film morphology, Fermi level의 움직임을 monchromatic XPS(x-ray photoelectron spectroscopy) 와 SAM(scanning Auger microscopy) 그리고 ex-situ AFM을 이용하여 밝히고자 하였다. 특히 후열처리에 의한 계면 반응에 수반되는 구성 금속원소 간의 합금현상과 금속 층의 평탄성이 밀접한 관계가 있다는 것을 확인하였다. 이러한 합금과정에서 나타나는 금속원소들의 중심 준위의 이동을 체계적으로 규명하기 위해서 Pd1-xNix와 Pd1-xGax 합금들의 표준시료를 arc melting method로 만들어 농도에 따른 금속원소들의 중심 준위의 이동을 측정하여, Pd/Ni/p-GaN 및 Ni/Pd/p-GaN 계에서 열처리 온도에 따른 interfacial reaction을 확인하였다. 그 결과 두 계가 상온에서 nitride 및 alloy를 형성하지 않고 고르게 증착되고, 열처리 온도를 40$0^{\circ}C$에서 $650^{\circ}C$까지 증가시킴에 따라 계면반응의 부산물인 metallic Ga은 증가하고 있으마 nitride는 여전히 형성되지 않는 것을 확인하였다. 증착당시 Ni이 계면에 있는 Pd/Ni/p-GaN의 경우에는 52$0^{\circ}C$까지의 열처리에 의하여 Ni과 Pd가 골고루 섞이고 그 평탄성도 유지되고 barier height의 변화도 없었다. 더 높은 $650^{\circ}C$ 가열에 의해서는 surface free energy가 작은 Ga의 활발한 편석 현상으로 인해 표면은 Ga이 풍부한 Pd-Ga의 합금층으로 덮이고, 동시에 작은 pinhole들이 발생하며 barrier height도 0.3eV 가량 증가하게 된다. 반면에 증착당시 Pd이 계면에 있는 Ni/Pd/p-GaN의 경우에는 40$0^{\circ}C$의 가열까지는 두 금속이 그들 계면에서부터 섞이나, 52$0^{\circ}C$의 가열에 의해 이미 barrier height가 0.2eV 가량 증가하기 시작하였다. 더 높은 $650^{\circ}C$가열에 의해서는 커다란 pinhole, 0.5eV 가량의 barrier height 증가, Pd clustering이 동시에 관찰되었다. 따라서 Ni과 Pd의 일함수는 물론 thermal expansion coefficient가 거의 같으며 surface free energy도 거의 일치한다는 점을 감안하면, 이렇게 뚜렷한 열적 안정성의 차이는 GaN와 contact metal과의 반응시작 온도(disruption onset temperature)의 차이에 기인함을 알 수 있었다. 즉 계면에서의 반응에 의해 편석되는 Ga에 의해 박막의 strain이 이완되면, pinhole 등의 박막결함이 줄어 들고, 이는 계면의 N의 out-diffusion을 방지하여 p-type GaN의 barrier height 증가를 막게 된다.

• Bulletin of the Korean Chemical Society
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• 제31권6호
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• pp.1681-1688
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• 2010

Density functional theory was adopted to study the various surface products and their reaction channels focusing on the on-dimer configuration which has not been suggested before. Energetic results show that the most stable on-dimer configuration is the 6,6-[2+2] structure which resembles the typical [2+2] cycloaddition product. The 6,6-[2+2] product is also more stable than any other possible surface structures of inter-dimer configuration further suggesting its existence. Potential energy surface scan along various possible initial surface reactions show that some of the possible on-dimer surface products require virtually no reaction barrier indicating that initial population of on-dimer surface products is thermodynamically determined. Various surface isomerization reaction channels exist further facilitating thermal redistribution of the initial surface products.