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Faujasite 제올라이트의 CO2 흡착에 대한 양자화학적 연구
박두선,이종렬,김종택 ( Doo Seon Park,Jong Ryul Lee,Jong Taik Kim ) 한국화학공학회 1989 Korean Chemical Engineering Research(HWAHAK KONGHA Vol.27 No.5
The CNDO/2 method was used to study the interaction of CO₂ molecules with the cations situated in the S_Ⅱ site of faujasite zeolites which have various Si/Al ratios. It was found that correlation between the electrostatic field strength of exchanged cations in the zeolites and interacting CO₂ molecules. The strength of interaction between them has the following order: Mg^(2+)> Ca^(2+)> Li^+ >Na^+. When plotting the calculated C-O bond orders of CO₂ interacting with the cations and the asymmetric stretching vibrational frequencies of corresponding CO₂, quite good correlation was obtained.
김종택,박두선,Jong Taik Kim,Doo Seon Park Korean Chemical Society 1987 대한화학회지 Vol.31 No.1
실리카 및 제올라이트의 OH기 또는 교환된 양이온과 CO분자간의 상호작용과 전자구조를 살펴보기 위하여 CNDO/2계산을 행하였다. 실리카의 OH기와 CO분자간의 상호작용에너지는 약 12kcal/mol이었고, 그 결합거리, R(O-H${\cdots}$C)는 2.6${\AA}$이었다. 여러가지의 양이온과 CO분자와의 결합강도는 $H^+ < Na^+ < Li^+$의 순이었는데, 그것은 양이온의 정전기적 장의 세기와 일치하였다. 또한 OH기나 양이온과 결합하고 있는 CO분자의 결합차수는 OH-CO type의 경우를 제외하고는 모두 증가하였다. 제올라이트에 있는 양이온을 떼어내는데 필요한 에너지는 $H^+ > Li^+ > Na^+$의 순이었으며, 이것은 제올라이트의 골격으로부터 양이온으로 이동되는 전하의 양과 관계가 있다. The CNDO/2 method has been used to calculate the electronic structure of the zeolites and silicas, and to investigate the interaction of CO molecules with the OH groups or the exchanged cation in the zeolites. The interaction energies of CO molecules with OH groups in silica were ca. 12kcal/mol, the bond distance, R(O-H${\cdots}$C) was 2.6${\AA}$. The strength of bond between CO molecules and various types of cations in the zeolites was in the following order: $H^+ < Na^+ < Li^+$, i.e., this increased with increasing electrostatic field of cations. The bond orders of CO molecules interacting with the OH groups or the cations increased but for the OH-OC type interaction. The theoretical decationization energies of exchanged cations in the zeolites decreased in the order: $H^+ > Li^+ > Na^+$. And these energies depended on the amount of charge density transfered from the skeleton to the cations in order to compensate its negative charge.
이택홍,박두선,손무용,Lee, Taeck Hong,Park, Doo Seon,Son, Moo Ryong 대한화학회 1998 대한화학회지 Vol.42 No.5
가스분석에서 극미량 성분분석은 반도체 관련 산업의 발달과 더불어 매우 중요하다. 특히 반도체 생산설비 중 가스공급시스템의 공기성분에 의한 오염은 제조자에게 어려움을 제공해 왔다. 그래서 공기성분의 분석은 반도체의 품질조절에 매우 중요하다. 본 연구에서는 가스분석에서 범용으로 사용되는 열전도도 검출기를 장착한 가스크로마토그래프와 액체질소트랩을 이용하여 헬륨과 수소 중의 질소와 아르곤성분을 분석하였다. 농축법으로 결정된 미지 시료의 농도를 다른 종류의 검출기와 비교 분석하였다. 이 방법에 의해서 결정된 농도는 결정된 확장불확도 범위 내에서 만족할 만한 결과를 보여 주었다. Analysis of trace impurities in the gases has been very important with the development of semi-conductor related industry. Particularly, the contamination of the gas handling systems in a semi-conductor plant by the air has been a trouble to the manufacturers. Thus, the analysis of the air components in the system has been a task to the analysts. In this study, we report the analysis data with a expanded uncertainty for the trace impurities of nitrogen and argon in the bulk helium and hydrogen. All data show a good correspondence, exhibiting reliable statistical error ranges.
알킬알코올의 수소결합에 대한 적외선분광법 및 반경험적분자궤도함수의 계산
김종택,박두선,Jong Taik Kim,Doo Seon Park 대한화학회 1987 대한화학회지 Vol.31 No.1
알킬알코올의 OH 신축진동 영역에서의 적외선 스펙트라를 $CCl_4$용액내에서 농도를 변화시켜가면서 얻었다. OH신축진동 흡수띠는 수소결합의 형성으로 넓게 낮은 파수영역으로 이동된다. 이러한 띠들을 simplex법을 이용한 컴퓨터프로그램으로 분해하여 3개의 띠를 얻었으며, 각 띠들을 여러가지 형태로 수소결합을 하고 있는 OH기로 구분하였다. 또한 dimer혹은 trimer로 수소결합하고 있는 알코올구조들의 전자구조와 상호작용 에너지를 반경험적 분자궤도 함수법(CNDO/2, INDO)으로 계산하였다. 이들 계산결과는 분해된 적외선 스펙트라의 결과와 잘 일치하였다. 수소결합 형성에 대한 알킬기의 전자구조 효과는 부틸>프로필>에틸>메틸기의 순이었으나, 실험결과에서는 프로필>에틸>부틸>메틸기의 순으로 나타났다. 이것은 부탄올의 벌키성때문인 것으로 생각한다. 제외하고는 모두 증가하였다. 제올라이트에 있는 양이온을 떼어내는데 필요한 에너지는 $H^+\;>\;Li^+\;>\;Na^+$의 순이었으며, 이것은 제올라이트의 골격으로부터 양이온으로 이동되는 전하의 양과 관계가 있다. Infrared absorption spectra of alkyl alcohols in the OH stretching region were obtained from varying the concentrations of alcohols in $CCl_4$. The OH stretching bands were broadened and shifted to lower frequencies due to the hydrogen-bond formation. Three bands were obtained from the breakdown of these bands by the simplex method. Each band was assigned to various types of hydrogen-bonded OH groups. The electronic structures and interaction energies of dimeric and trimeric alcohols were calculated by semi-empirical MO(CNDO/2, INDO) methods. These results were in good agreement with those of deconvoluted ir spectra. The EDA(electron donor-acceptor) effect of alkyl group on hydrogen-bond formation was in the decreasing order of butyl > propyl > ethyl > methyl group. On the other hand, the experimental results were in the order : propyl > ethyl > butyl > methyl group. This seemed to be ascribed to the bulkiness of butyl alcohol.
불꽃이온화 검출기에 의한 기체크로마토그래피 분석에서의 매트릭스의 영향
박병언,김한수,박두선,손무룡 ( Byung Eon Park,Han Soo Kim,Doo Seon Park,Moo Ryong Son ) 한국화학공학회 1993 Korean Chemical Engineering Research(HWAHAK KONGHA Vol.31 No.6
The matrix effect of balance gases on gas chromatographic analysis with FID(Flame Ionization Detector) was investigated. It was well known that the inorganic gases such as He, N₂, Ar and O₂ gave little or no response in the FID, but it gave a noticeable response according to the chosen carrier gas. When the carrier gas was the same as the balance, no matrix effect was found. But when the balance gas had any above mentioned gas as a different component from the carrier gas, even if the concentration of component was a small amount(about 5%), the matrix effect appeared. The effect decreased as follows: O₂>H₂>He>Ar>N₂. In the case of O₂ and H₂, the effect was quite large because of using O₂(or air) and H₂ for the flame of the FID. When the balance gases were He, Ar and N₂, also the matrix effect appeared due to the change of the environment of detector by the introduction of those balance gases. From this experiment, it is better to choose the same carrier gas with the balance gas component in the pure gas analysis. If the balance gas is not the same as the carrier gas, it should be expected that the matrix effect will appear. And also, with mixed gas analysis, the matrix effect will be certainly found, even if that mixed gas has just a few percent of the different component from the carrier gas.